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1ak4

HUMAN CYCLOPHILIN A BOUND TO THE AMINO-TERMINAL DOMAIN OF HIV-1 CAPSID

Method: X-RAY DIFFRACTION Dmax: 91.6 Å Quality: EXCELLENT
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1. Protein Identity and Related Structures Protein Identity & Related Structures

CYCLOPHILIN A

Homo sapiens

UniProt P62937

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain A； UniProt 1–164 Not recorded HIV-1 CAPSID × 1 （P12497） X-RAY DIFFRACTION X-ray crystallization conditions：pH 7；THE PROTEIN SOLUTION WAS 0.25 MM CYPA AND 0.25 MM CA(151) IN 10 MM TRISHCL (PH 8.0) AND 1 MM 2-MERCAPTOETHANOL. THE RESERVOIR SOLUTION WAS 1ML OF 1.0 M LICL, 0.1 M BICINE (PH 7.0), AND 22% POLYETHYLENE GLYCOL 8000. THE INITIAL DROP WAS 6 MICROL OF A 1:1 MIX OF PROTEIN AND RESERVOIR SOLUTIONS. Resolution 2.36 Å R-free 0.306
2 Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain B； UniProt 1–164 Not recorded HIV-1 CAPSID × 1 （P12497） X-RAY DIFFRACTION X-ray crystallization conditions：pH 7；THE PROTEIN SOLUTION WAS 0.25 MM CYPA AND 0.25 MM CA(151) IN 10 MM TRISHCL (PH 8.0) AND 1 MM 2-MERCAPTOETHANOL. THE RESERVOIR SOLUTION WAS 1ML OF 1.0 M LICL, 0.1 M BICINE (PH 7.0), AND 22% POLYETHYLENE GLYCOL 8000. THE INITIAL DROP WAS 6 MICROL OF A 1:1 MIX OF PROTEIN AND RESERVOIR SOLUTIONS. Resolution 2.36 Å R-free 0.306

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB Difference from Current Entry 1AK4 Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1AWQ CYPA COMPLEXED WITH HAGPIA (PSEUDO-SYMMETRIC MONOMER) Deposited 1997-10-04 Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.4；pH 8.4
Resolution 1.58 Å R-free 0.433
1AWR CYPA COMPLEXED WITH HAGPIA Deposited 1997-10-04 Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.4；pH 8.4
Resolution 1.58 Å R-free 0.461
1AWR CYPA COMPLEXED WITH HAGPIA Deposited 1997-10-04 Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain E 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.4；pH 8.4
Resolution 1.58 Å R-free 0.461
1AWR CYPA COMPLEXED WITH HAGPIA Deposited 1997-10-04 Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.4；pH 8.4
Resolution 1.58 Å R-free 0.461
1AWR CYPA COMPLEXED WITH HAGPIA Deposited 1997-10-04 Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain F 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.4；pH 8.4
Resolution 1.58 Å R-free 0.461
1AWR CYPA COMPLEXED WITH HAGPIA Deposited 1997-10-04 Different experimental conditions Different structure-quality metrics Assembly 5 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.4；pH 8.4
Resolution 1.58 Å R-free 0.461
1AWR CYPA COMPLEXED WITH HAGPIA Deposited 1997-10-04 Different experimental conditions Different structure-quality metrics Assembly 6 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.4；pH 8.4
Resolution 1.58 Å R-free 0.461
1AWS SECYPA COMPLEXED WITH HAGPIA (PSEUDO-SYMMETRIC MONOMER) Deposited 1997-10-04 Different mutation/modification Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–164（164 aa）
Mutation：SELENO-METHIONINE SUBSTITUTED Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.4；pH 8.4
Resolution 2.55 Å R-free 0.337
1AWT SECYPA COMPLEXED WITH HAGPIA Deposited 1997-10-05 Different mutation/modification Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–164（164 aa）
Mutation：SELENO-METHIONINE SUBSTITUTED Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.4；pH 8.4
Resolution 2.55 Å R-free 0.465
1AWT SECYPA COMPLEXED WITH HAGPIA Deposited 1997-10-05 Different mutation/modification Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–164（164 aa）
Mutation：SELENO-METHIONINE SUBSTITUTED Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.4；pH 8.4
Resolution 2.55 Å R-free 0.465
1AWT SECYPA COMPLEXED WITH HAGPIA Deposited 1997-10-05 Different mutation/modification Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain E 1–164（164 aa）
Mutation：SELENO-METHIONINE SUBSTITUTED Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.4；pH 8.4
Resolution 2.55 Å R-free 0.465
1AWT SECYPA COMPLEXED WITH HAGPIA Deposited 1997-10-05 Different mutation/modification Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–164（164 aa）
Mutation：SELENO-METHIONINE SUBSTITUTED Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.4；pH 8.4
Resolution 2.55 Å R-free 0.465
1AWT SECYPA COMPLEXED WITH HAGPIA Deposited 1997-10-05 Different mutation/modification Different experimental conditions Different structure-quality metrics Assembly 5 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 1–164（164 aa）
Mutation：SELENO-METHIONINE SUBSTITUTED Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.4；pH 8.4
Resolution 2.55 Å R-free 0.465
1AWT SECYPA COMPLEXED WITH HAGPIA Deposited 1997-10-05 Different mutation/modification Different experimental conditions Different structure-quality metrics Assembly 6 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain F 1–164（164 aa）
Mutation：SELENO-METHIONINE SUBSTITUTED Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.4；pH 8.4
Resolution 2.55 Å R-free 0.465
1AWU CYPA COMPLEXED WITH HVGPIA (PSEUDO-SYMMETRIC MONOMER) Deposited 1997-10-05 Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.4；pH 8.4
Resolution 2.34 Å R-free 0.351
1AWV CYPA COMPLEXED WITH HVGPIA Deposited 1997-10-05 Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.4；pH 8.4
Resolution 2.34 Å R-free 0.460
1AWV CYPA COMPLEXED WITH HVGPIA Deposited 1997-10-05 Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.4；pH 8.4
Resolution 2.34 Å R-free 0.460
1AWV CYPA COMPLEXED WITH HVGPIA Deposited 1997-10-05 Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain E 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.4；pH 8.4
Resolution 2.34 Å R-free 0.460
1AWV CYPA COMPLEXED WITH HVGPIA Deposited 1997-10-05 Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.4；pH 8.4
Resolution 2.34 Å R-free 0.460
1AWV CYPA COMPLEXED WITH HVGPIA Deposited 1997-10-05 Different experimental conditions Different structure-quality metrics Assembly 5 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.4；pH 8.4
Resolution 2.34 Å R-free 0.460
1AWV CYPA COMPLEXED WITH HVGPIA Deposited 1997-10-05 Different experimental conditions Different structure-quality metrics Assembly 6 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain F 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.4；pH 8.4
Resolution 2.34 Å R-free 0.460
1BCK HUMAN CYCLOPHILIN A COMPLEXED WITH 2-THR CYCLOSPORIN Deposited 1998-04-30 Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8；PH 8.0
Resolution 1.80 Å
1CWF HUMAN CYCLOPHILIN A COMPLEXED WITH 2-VAL CYCLOSPORIN Deposited 1998-04-30 Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.86 Å
1CWH HUMAN CYCLOPHILIN A COMPLEXED WITH 3-D-SER CYCLOSPORIN Deposited 1998-05-07 Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8；PH 8.0
Resolution 1.86 Å
1CWI HUMAN CYCLOPHILIN A COMPLEXED WITH 2-VAL 3-(N-METHYL)-D-ALANINE CYCLOSPORIN Deposited 1998-05-25 Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8；PH 8.0
Resolution 1.90 Å
1CWM HUMAN CYCLOPHILIN A COMPLEXED WITH 4 MEILE CYCLOSPORIN Deposited 1998-05-26 Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8；PH 8.0
Resolution 2.00 Å
1CWO HUMAN CYCLOPHILIN A COMPLEXED WITH THR2, LEU5, D-HIV8, LEU10 CYCLOSPORIN Deposited 1998-06-05 Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.2；PH 8.2
Resolution 1.86 Å
1FGL Cyclophilin A complexed with a fragment of HIV-1 GAG protein Deposited 1996-11-18 Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.80 Å R-free 0.256
1M63 Crystal structure of calcineurin-cyclophilin-cyclosporin shows common but distinct recognition of immunophilin-drug complexes Deposited 2002-07-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric
Chain C 0–164（165 aa）
Chain G 0–164（165 aa）
Not recorded ZN ZINC ION × 2 FE FE (III) ION × 2 CA CALCIUM ION × 8 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；0.1 M NA CACODYLATE, 0.2 M MGCL2, 13% PEG8000, 2.5% ETHANOL, PH 6.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 295K
Resolution 2.80 Å R-free 0.322
1M9C X-ray crystal structure of Cyclophilin A/HIV-1 CA N-terminal domain (1-146) M-type Complex. Deposited 2002-07-28 Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；294 K；PEG 8K, Bicine, LiCl, Tris, Beta-mercaptoethanol, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Resolution 2.00 Å R-free 0.259
1M9C X-ray crystal structure of Cyclophilin A/HIV-1 CA N-terminal domain (1-146) M-type Complex. Deposited 2002-07-28 Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；294 K；PEG 8K, Bicine, LiCl, Tris, Beta-mercaptoethanol, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Resolution 2.00 Å R-free 0.259
1M9D X-ray crystal structure of Cyclophilin A/HIV-1 CA N-terminal domain (1-146) O-type chimera Complex. Deposited 2002-07-28 Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；294 K；PEG 8K, Bicine, LiCl, Tris, Beta-mercaptoethanol, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Resolution 1.90 Å R-free 0.232
1M9D X-ray crystal structure of Cyclophilin A/HIV-1 CA N-terminal domain (1-146) O-type chimera Complex. Deposited 2002-07-28 Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；294 K；PEG 8K, Bicine, LiCl, Tris, Beta-mercaptoethanol, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Resolution 1.90 Å R-free 0.232
1M9E X-ray crystal structure of Cyclophilin A/HIV-1 CA N-terminal domain (1-146) M-type H87A Complex. Deposited 2002-07-28 Different construct Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–163（163 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；294 K；PEG 8K, Bicine, LiCl, Tris, Beta-mercaptoethanol, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Resolution 1.72 Å R-free 0.226
1M9E X-ray crystal structure of Cyclophilin A/HIV-1 CA N-terminal domain (1-146) M-type H87A Complex. Deposited 2002-07-28 Different construct Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 1–163（163 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；294 K；PEG 8K, Bicine, LiCl, Tris, Beta-mercaptoethanol, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Resolution 1.72 Å R-free 0.226
1M9F X-ray crystal structure of Cyclophilin A/HIV-1 CA N-terminal domain (1-146) M-type H87A,A88M Complex. Deposited 2002-07-28 Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；294 K；PEG 8K, Bicine, LiCl, Tris, Beta-mercaptoethanol, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Resolution 1.73 Å R-free 0.220
1M9F X-ray crystal structure of Cyclophilin A/HIV-1 CA N-terminal domain (1-146) M-type H87A,A88M Complex. Deposited 2002-07-28 Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；294 K；PEG 8K, Bicine, LiCl, Tris, Beta-mercaptoethanol, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Resolution 1.73 Å R-free 0.220
1M9X X-ray crystal structure of Cyclophilin A/HIV-1 CA N-terminal domain (1-146) M-type H87A,A88M,G89A Complex. Deposited 2002-07-30 Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；294 K；PEG 8K, Bicine, LiCl, Tris, Beta-mercaptoethanol, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Resolution 1.70 Å R-free 0.230
1M9X X-ray crystal structure of Cyclophilin A/HIV-1 CA N-terminal domain (1-146) M-type H87A,A88M,G89A Complex. Deposited 2002-07-30 Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；294 K；PEG 8K, Bicine, LiCl, Tris, Beta-mercaptoethanol, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Resolution 1.70 Å R-free 0.230
1M9X X-ray crystal structure of Cyclophilin A/HIV-1 CA N-terminal domain (1-146) M-type H87A,A88M,G89A Complex. Deposited 2002-07-30 Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain E 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；294 K；PEG 8K, Bicine, LiCl, Tris, Beta-mercaptoethanol, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Resolution 1.70 Å R-free 0.230
1M9X X-ray crystal structure of Cyclophilin A/HIV-1 CA N-terminal domain (1-146) M-type H87A,A88M,G89A Complex. Deposited 2002-07-30 Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain F 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；294 K；PEG 8K, Bicine, LiCl, Tris, Beta-mercaptoethanol, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Resolution 1.70 Å R-free 0.230
1M9Y X-ray crystal structure of Cyclophilin A/HIV-1 CA N-terminal domain (1-146) M-type H87A,G89A Complex. Deposited 2002-07-30 Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；294 K；PEG 8K, Bicine, LiCl, Tris, Beta-mercaptoethanol, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Resolution 1.90 Å R-free 0.234
1M9Y X-ray crystal structure of Cyclophilin A/HIV-1 CA N-terminal domain (1-146) M-type H87A,G89A Complex. Deposited 2002-07-30 Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；294 K；PEG 8K, Bicine, LiCl, Tris, Beta-mercaptoethanol, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Resolution 1.90 Å R-free 0.234
1M9Y X-ray crystal structure of Cyclophilin A/HIV-1 CA N-terminal domain (1-146) M-type H87A,G89A Complex. Deposited 2002-07-30 Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain E 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；294 K；PEG 8K, Bicine, LiCl, Tris, Beta-mercaptoethanol, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Resolution 1.90 Å R-free 0.234
1M9Y X-ray crystal structure of Cyclophilin A/HIV-1 CA N-terminal domain (1-146) M-type H87A,G89A Complex. Deposited 2002-07-30 Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain F 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；294 K；PEG 8K, Bicine, LiCl, Tris, Beta-mercaptoethanol, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Resolution 1.90 Å R-free 0.234
1MF8 Crystal Structure of human calcineurin complexed with cyclosporin A and human cyclophilin Deposited 2002-08-09 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain C 0–164（165 aa）
Not recorded PO4 PHOSPHATE ION × 1 CA CALCIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.6；12% PEG 4000, 5MM POTASSIUM PHOSPHATE, 75MM SODIUM CITRATE, 15% GLYCEROL, 5MM TRIS, PH 4.6, MICROBATCH, TEMPERATURE 292K
Resolution 3.10 Å R-free 0.300
1NMK The Sanglifehrin-Cyclophilin Interaction: Degradation Work, Synthetic Macrocyclic Analogues, X-ray Crystal Structure and Binding Data Deposited 2003-01-10 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 0–164（165 aa）
Not recorded SFM (13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-DIHYDROXY-3-(3-HYDROXYBEN-ZYL)-18-((E)-3-HYDROXY-1-METHYLPROPENYL)-6-ISOPROPYL-11-METHYL-9-(3-OXO-BUTYL)-19-OXA-1,4,7,25-TETRAAZA-BICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8,20-TETRAONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；PEG 6000, tris-HCl, NaCl, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.10 Å R-free 0.189
1NMK The Sanglifehrin-Cyclophilin Interaction: Degradation Work, Synthetic Macrocyclic Analogues, X-ray Crystal Structure and Binding Data Deposited 2003-01-10 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 0–164（165 aa）
Not recorded SFM (13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-DIHYDROXY-3-(3-HYDROXYBEN-ZYL)-18-((E)-3-HYDROXY-1-METHYLPROPENYL)-6-ISOPROPYL-11-METHYL-9-(3-OXO-BUTYL)-19-OXA-1,4,7,25-TETRAAZA-BICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8,20-TETRAONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；PEG 6000, tris-HCl, NaCl, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.10 Å R-free 0.189
1OCA HUMAN CYCLOPHILIN A, UNLIGATED, NMR, 20 STRUCTURES Deposited 1997-07-07 Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–164（164 aa）
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.5；299 K
Resolution not provided
1W8L Enzymatic and structural characterization of non peptide ligand cyclophilin complexes Deposited 2004-09-23 Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–164（164 aa）
Not recorded 1P3 (3R)-1-ACETYL-3-METHYLPIPERIDINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8；100MM TRIS.HCL (PH 8.0), 22% (W/V) PEG 8000, 5% (V/V) DMSO, 0.02% NAN3.
Resolution 1.80 Å R-free 0.230
1W8M Enzymatic and Structural Characterisation of Non Peptide Ligand Cyclophilin Complexes Deposited 2004-09-24 Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–164（164 aa）
Not recorded E1P ETHYL OXO(PIPERIDIN-1-YL)ACETATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8；100MM TRIS.HCL (PH 8.0), 22% (W/V) PEG 8000, 5% (V/V) DMSO, 0.02% NAN3.
Resolution 1.65 Å R-free 0.186
1W8V Enzymatic and structural characterization of non peptide ligand cyclophilin complexes Deposited 2004-09-28 Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；290 K；14 MG/ML IN HEPES 20MM, NACL 100 MM AND NAN3 0.02 % (W/V). CRYSTALS OF HCYPA WERE GROWN BY VAPOUR DIFFUSION AT 17C BY THE HANGING DROP METHOD IN 100MM TRIS.HCL (PH 8.0), 22% (W/V) PEG 8000, 5% (V/V) DMSO, 0.02% NAN3.
Resolution 1.70 Å R-free 0.219
1YND Structure of human cyclophilin A in complex with the novel immunosuppressant sanglifehrin A at 1.6A resolution Deposited 2005-01-24 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 0–164（165 aa）
Not recorded SFA SANGLIFEHRIN A × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；Mg acetate, Na cacodylate, PEG4000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.60 Å R-free 0.185
1YND Structure of human cyclophilin A in complex with the novel immunosuppressant sanglifehrin A at 1.6A resolution Deposited 2005-01-24 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 0–164（165 aa）
Not recorded SFA SANGLIFEHRIN A × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；Mg acetate, Na cacodylate, PEG4000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.60 Å R-free 0.185
1ZKF Cyrstal Structure of Human Cyclophilin-A in Complex with suc-AGPF-pNA Deposited 2005-05-02 Different construct Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–165（165 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.2；298 K；Ammonium Sulfate, Tris-HCL, Sodium Azide, Dimethyl Sulfoxide, Glycerol, pH 8.2, VAPOR DIFFUSION, temperature 298K
Resolution 2.55 Å R-free 0.210
1ZKF Cyrstal Structure of Human Cyclophilin-A in Complex with suc-AGPF-pNA Deposited 2005-05-02 Different construct Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 1–165（165 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.2；298 K；Ammonium Sulfate, Tris-HCL, Sodium Azide, Dimethyl Sulfoxide, Glycerol, pH 8.2, VAPOR DIFFUSION, temperature 298K
Resolution 2.55 Å R-free 0.210
2ALF crystal structure of human CypA mutant K131A Deposited 2005-08-05 Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–164（164 aa）
Mutation：K131A MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 8.5；277 K；Tris Hydrochloride, Polyethylene Glycol 8000, magnesium chloride, pH 8.5, EVAPORATION, temperature 277K
Resolution 1.90 Å R-free 0.226
2CPL SIMILARITIES AND DIFFERENCES BETWEEN HUMAN CYCLOPHILIN A AND OTHER BETA-BARREL STRUCTURES. STRUCTURAL REFINEMENT AT 1.63 ANGSTROMS RESOLUTION Deposited 1992-06-30 Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.63 Å
2MS4 Cyclophilin a complexed with a fragment of crk-ii Deposited 2014-07-22 Different construct Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–165（165 aa）
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.8；305 K；Ionic strength (raw mmCIF value) 0.1；Pressure ambient
NMR sample composition 0.8 mM [U-100% 13C; U-100% 15N] protein_1, 90% H2O/10% D2O | 90% H2O/10% D2O
Resolution not provided
2MZU Extending the eNOE data set of large proteins by evaluation of NOEs with unresolved diagonals Deposited 2015-02-24 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.5；299 K；Ionic strength (raw mmCIF value) 0.15；Pressure ambient
NMR sample composition 1.5mm mM [U-100% 13C; U-100% 15N] sodium phosphate, 90% H2O/10% D2O | 90% H2O/10% D2O
Resolution not provided
2N0T Structural ensemble of the enzyme cyclophilin reveals an orchestrated mode of action at atomic resolution Deposited 2015-03-13 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.5；26 K；Ionic strength (raw mmCIF value) 150；Pressure ambient
NMR sample composition 1.8 mM [U-100% 15N] sodium phosphate, 97% H2O/3% D2O | 97% H2O/3% D2O
Resolution not provided
2RMA Crystal structures of cyclophilin A complexed with cyclosporin A and N-methyl-4-[(E)-2-butenyl]-4,4-dimethylthreonine cyclosporin A Deposited 1994-01-07 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 20 PDB declaration: eicosameric
Chain A 1–164（164 aa）
Chain C 1–164（164 aa）
Chain E 1–164（164 aa）
Chain G 1–164（164 aa）
Chain I 1–164（164 aa）
Chain K 1–164（164 aa）
Chain M 1–164（164 aa）
Chain O 1–164（164 aa）
Chain Q 1–164（164 aa）
Chain S 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.10 Å
2RMB Crystal structures of cyclophilin A complexed with cyclosporin A and N-methyl-4-[(E)-2-butenyl]-4,4-dimethylthreonine cyclosporin A Deposited 1994-01-07 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 20 PDB declaration: eicosameric
Chain A 1–164（164 aa）
Chain C 1–164（164 aa）
Chain E 1–164（164 aa）
Chain G 1–164（164 aa）
Chain I 1–164（164 aa）
Chain K 1–164（164 aa）
Chain M 1–164（164 aa）
Chain O 1–164（164 aa）
Chain Q 1–164（164 aa）
Chain S 1–164（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.10 Å
2X25 Free acetyl-CypA orthorhombic form Deposited 2010-01-11 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–165（164 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.20 Å R-free 0.156
2X2A Free acetyl-CypA trigonal form Deposited 2010-01-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–165（165 aa）
Chain B 1–165（165 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) GOL GLYCEROL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.40 Å R-free 0.161
2X2C acetyl-CypA:cyclosporine complex Deposited 2010-01-12 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 20 PDB declaration: eicosameric
Chain K 1–165（165 aa）
Chain M 1–165（165 aa）
Chain O 1–165（165 aa）
Chain Q 1–165（165 aa）
Chain S 1–165（165 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.41 Å R-free 0.264
2X2D acetyl-CypA:HIV-1 N-term capsid domain complex Deposited 2010-01-12 Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.95 Å R-free 0.257
2X2D acetyl-CypA:HIV-1 N-term capsid domain complex Deposited 2010-01-12 Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 1–165（165 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.95 Å R-free 0.257
2XGY Complex of Rabbit Endogenous Lentivirus (RELIK)Capsid with Cyclophilin A Deposited 2010-06-08 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 1–165（165 aa）
Not recorded GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；16-26% PEG3350, 0.1M HEPES PH 7.5
Resolution 1.80 Å R-free 0.187
3K0M Cryogenic structure of CypA Deposited 2009-09-24 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；100 mM HEPES pH 7.5, 22% PEG 3350, 5 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 1.25 Å R-free 0.149
3K0N Room temperature structure of CypA Deposited 2009-09-24 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；100 mM HEPES pH 7.5, 22% PEG 3350, 5 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 1.39 Å R-free 0.160
3K0O Room temperature structure of CypA mutant Ser99Thr Deposited 2009-09-24 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Mutation：S99T No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；1.8 M DL-malic acid, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 1.55 Å R-free 0.148
3K0P Cryogenic structure of CypA mutant Ser99Thr Deposited 2009-09-24 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Mutation：S99T No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；1.8 M DL-malic acid, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 1.65 Å R-free 0.176
3K0Q Cryogenic structure of CypA mutant Ser99Thr (2) Deposited 2009-09-24 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Mutation：S99T No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；100 mM HEPES pH 7.5, 22% PEG 3350, 5 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 2.32 Å R-free 0.247
3K0R Cryogenic structure of CypA mutant Arg55Lys Deposited 2009-09-25 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Mutation：R55K No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；1.8 M DL-malic acid, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 2.42 Å R-free 0.236
3RDD Human Cyclophilin A Complexed with an Inhibitor Deposited 2011-04-01 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded EA4 ethyl N-[(4-aminobenzyl)carbamoyl]glycinate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；100 mM HEPES, 20% PEG10000, 5% ethanol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 2.14 Å R-free 0.272
4IPZ SmBz bound to Cyclophilin A Deposited 2013-01-10 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–165（165 aa）
Not recorded CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；290 K；1M LiCl, 0.1M MES, 30% (w/v) PEG6000, VAPOR DIFFUSION, SITTING DROP, temperature 290K
Resolution 1.67 Å R-free 0.218
4N1M Structure of Cyclophilin A in complex with GlyPro. Deposited 2013-10-04 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded GLY GLYCINE × 1 PRO PROLINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；Tris, PEG8000, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.15 Å R-free 0.163
4N1N Structure of Cyclophilin A in complex with Benzamide. Deposited 2013-10-04 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded UNU BENZAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；Tris, PEG8000, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.50 Å R-free 0.213
4N1O Structure of Cyclophilin A in complex with Saccharin. Deposited 2013-10-04 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded LSA 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；Tris, PEG8000, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.75 Å R-free 0.221
4N1P Structure of Cyclophilin A in complex with Picolinamide. Deposited 2013-10-04 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded WM1 pyridine-2-carboxamide × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；Tris, PEG8000, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.90 Å R-free 0.258
4N1Q Structure of Cyclophilin A in complex with cyclohexanecarboxamide. Deposited 2013-10-04 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded WM2 cyclohexanecarboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；Tris, PEG8000, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.65 Å R-free 0.220
4N1R Structure of Cyclophilin A in complex with benzenesulfonohydrazide. Deposited 2013-10-04 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded WM3 benzenesulfonohydrazide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；Tris, PEG8000, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.80 Å R-free 0.223
4N1S Structure of Cyclophilin A in complex with benzohydrazide. Deposited 2013-10-04 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded WM4 benzohydrazide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；Tris, PEG8000, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.47 Å R-free 0.224
4YUG Multiconformer synchrotron model of CypA at 100 K Deposited 2015-03-18 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；Crystals were grown by mixing equal volumes of well solution (100 mM HEPES pH 7.5, 23% PEG 3350, 5 mM TCEP) and protein (60 mg/mL in 20 mM HEPES pH 7.5, 100 mM NaCl, 0.5 mM TCEP) in the hanging-drop format.
Resolution 1.48 Å R-free 0.183
4YUH Multiconformer synchrotron model of CypA at 150 K Deposited 2015-03-18 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；Crystals were grown by mixing equal volumes of well solution (100 mM HEPES pH 7.5, 23% PEG 3350, 5 mM TCEP) and protein (60 mg/mL in 20 mM HEPES pH 7.5, 100 mM NaCl, 0.5 mM TCEP) in the hanging-drop format.
Resolution 1.34 Å R-free 0.156
4YUI Multiconformer synchrotron model of CypA at 180 K Deposited 2015-03-18 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；Crystals were grown by mixing equal volumes of well solution (100 mM HEPES pH 7.5, 23% PEG 3350, 5 mM TCEP) and protein (60 mg/mL in 20 mM HEPES pH 7.5, 100 mM NaCl, 0.5 mM TCEP) in the hanging-drop format.
Resolution 1.38 Å R-free 0.175
4YUJ Multiconformer synchrotron model of CypA at 240 K Deposited 2015-03-18 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；Crystals were grown by mixing equal volumes of well solution (100 mM HEPES pH 7.5, 23% PEG 3350, 5 mM TCEP) and protein (60 mg/mL in 20 mM HEPES pH 7.5, 100 mM NaCl, 0.5 mM TCEP) in the hanging-drop format.
Resolution 1.42 Å R-free 0.156
4YUK Multiconformer synchrotron model of CypA at 260 K Deposited 2015-03-18 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；Crystals were grown by mixing equal volumes of well solution (100 mM HEPES pH 7.5, 23% PEG 3350, 5 mM TCEP) and protein (60 mg/mL in 20 mM HEPES pH 7.5, 100 mM NaCl, 0.5 mM TCEP) in the hanging-drop format.
Resolution 1.48 Å R-free 0.168
4YUL Multiconformer synchrotron model of CypA at 280 K Deposited 2015-03-18 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；Crystals were grown by mixing equal volumes of well solution (100 mM HEPES pH 7.5, 23% PEG 3350, 5 mM TCEP) and protein (60 mg/mL in 20 mM HEPES pH 7.5, 100 mM NaCl, 0.5 mM TCEP) in the hanging-drop format.
Resolution 1.42 Å R-free 0.143
4YUM Multiconformer synchrotron model of CypA at 300 K Deposited 2015-03-18 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；Crystals were grown by mixing equal volumes of well solution (100 mM HEPES pH 7.5, 23% PEG 3350, 5 mM TCEP) and protein (60 mg/mL in 20 mM HEPES pH 7.5, 100 mM NaCl, 0.5 mM TCEP) in the hanging-drop format.
Resolution 1.50 Å R-free 0.144
4YUN Multiconformer synchrotron model of CypA at 310 K Deposited 2015-03-18 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；Crystals were grown by mixing equal volumes of well solution (100 mM HEPES pH 7.5, 23% PEG 3350, 5 mM TCEP) and protein (60 mg/mL in 20 mM HEPES pH 7.5, 100 mM NaCl, 0.5 mM TCEP) in the hanging-drop format.
Resolution 1.58 Å R-free 0.150
4YUO High-resolution multiconformer synchrotron model of CypA at 273 K Deposited 2015-03-18 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；Crystals were grown by mixing equal volumes of well solution (100 mM HEPES pH 7.5, 23% PEG 3350, 5 mM TCEP) and protein (60 mg/mL in 20 mM HEPES pH 7.5, 100 mM NaCl, 0.5 mM TCEP) in the hanging-drop format.
Resolution 1.20 Å R-free 0.146
4YUP Multiconformer fixed-target X-ray free electron (XFEL) model of CypA at 273 K Deposited 2015-03-18 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；Crystals were grown by mixing equal volumes of well solution (100 mM HEPES pH 7.5, 23% PEG 3350, 5 mM TCEP) and protein (60 mg/mL in 20 mM HEPES pH 7.5, 100 mM NaCl, 0.5 mM TCEP) in the hanging-drop format.
Resolution 1.75 Å R-free 0.249
5F66 High-resolution isotropic multiconformer synchrotron model of CypA at 273 K Deposited 2015-12-05 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；CRYSTALS WERE GROWN BY MIXING EQUAL VOLUMES OF WELL SOLUTION (100 MM HEPES PH 7.5, 23% PEG 3350, 5 MM TCEP) AND PROTEIN (60 MG/ML IN 20 MM HEPES PH 7.5, 100 MM NACL, 0.5 MM TCEP) IN THE HANGING-DROP FORMAT.
Resolution 1.15 Å R-free 0.195
5FJB Cyclophilin A Stabilize HIV-1 Capsid through a Novel Non- canonical Binding Site Deposited 2015-10-07 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric
Chain C 2–165（164 aa）
Not recorded No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 9.00 Å
5KUL Human cyclophilin A at 100K, Data set 1 Deposited 2016-07-13 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–165（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；CRYSTALS WERE GROWN BY MIXING EQUAL VOLUMES OF WELL SOLUTION (100 MM HEPES PH 7.5, 23% PEG 3350, 5 MM TCEP) AND PROTEIN (60 MG/ML IN 20 MM HEPES PH 7.5, 100 MM NACL, 0.5 MM TCEP) IN THE HANGING DROP FORMAT.
Resolution 1.70 Å R-free 0.219
5KUN Human cyclophilin A at 100K, Data set 2 Deposited 2016-07-13 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–165（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；CRYSTALS WERE GROWN BY MIXING EQUAL VOLUMES OF WELL SOLUTION (100 MM HEPES PH 7.5, 23% PEG 3350, 5 MM TCEP) AND PROTEIN (60 MG/ML IN 20 MM HEPES PH 7.5, 100 MM NACL, 0.5 MM TCEP) IN THE HANGING-DROP FORMAT.
Resolution 1.70 Å R-free 0.208
5KUO Human cyclophilin A at 100K, Data set 3 Deposited 2016-07-13 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–165（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；CRYSTALS WERE GROWN BY MIXING EQUAL VOLUMES OF WELL SOLUTION (100 MM HEPES PH 7.5, 23% PEG 3350, 5 MM TCEP) AND PROTEIN (60 MG/ML IN 20 MM HEPES PH 7.5, 100 MM NACL, 0.5 MM TCEP) IN THE HANGING-DROP FORMAT.
Resolution 1.70 Å R-free 0.214
5KUQ Human cyclophilin A at 100K, Data set 4 Deposited 2016-07-13 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–165（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；CRYSTALS WERE GROWN BY MIXING EQUAL VOLUMES OF WELL SOLUTION (100 MM HEPES PH 7.5, 23% PEG 3350, 5 MM TCEP) AND PROTEIN (60 MG/ML IN 20 MM HEPES PH 7.5, 100 MM NACL, 0.5 MM TCEP) IN THE HANGING-DROP FORMAT.
Resolution 1.70 Å R-free 0.211
5KUR Human cyclophilin A at 100K, Data set 5 Deposited 2016-07-13 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–165（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；CRYSTALS WERE GROWN BY MIXING EQUAL VOLUMES OF WELL SOLUTION (100 MM HEPES PH 7.5, 23% PEG 3350, 5 MM TCEP) AND PROTEIN (60 MG/ML IN 20 MM HEPES PH 7.5, 100 MM NACL, 0.5 MM TCEP) IN THE HANGING-DROP FORMAT.
Resolution 1.70 Å R-free 0.207
5KUS Human cyclophilin A at 100K, Data set 6 Deposited 2016-07-13 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–165（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；CRYSTALS WERE GROWN BY MIXING EQUAL VOLUMES OF WELL SOLUTION (100 MM HEPES PH 7.5, 23% PEG 3350, 5 MM TCEP) AND PROTEIN (60 MG/ML IN 20 MM HEPES PH 7.5, 100 MM NACL, 0.5 MM TCEP) IN THE HANGING-DROP FORMAT.
Resolution 1.70 Å R-free 0.213
5KUU Human cyclophilin A at 100K, Data set 7 Deposited 2016-07-13 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–165（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；CRYSTALS WERE GROWN BY MIXING EQUAL VOLUMES OF WELL SOLUTION (100 MM HEPES PH 7.5, 23% PEG 3350, 5 MM TCEP) AND PROTEIN (60 MG/ML IN 20 MM HEPES PH 7.5, 100 MM NACL, 0.5 MM TCEP) IN THE HANGING-DROP FORMAT.
Resolution 1.70 Å R-free 0.208
5KUV Human cyclophilin A at 100K, Data set 8 Deposited 2016-07-13 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–165（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；CRYSTALS WERE GROWN BY MIXING EQUAL VOLUMES OF WELL SOLUTION (100 MM HEPES PH 7.5, 23% PEG 3350, 5 MM TCEP) AND PROTEIN (60 MG/ML IN 20 MM HEPES PH 7.5, 100 MM NACL, 0.5 MM TCEP) IN THE HANGING-DROP FORMAT.
Resolution 1.70 Å R-free 0.194
5KUW Human cyclophilin A at 100K, Data set 9 Deposited 2016-07-13 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–165（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；CRYSTALS WERE GROWN BY MIXING EQUAL VOLUMES OF WELL SOLUTION (100 MM HEPES PH 7.5, 23% PEG 3350, 5 MM TCEP) AND PROTEIN (60 MG/ML IN 20 MM HEPES PH 7.5, 100 MM NACL, 0.5 MM TCEP) IN THE HANGING-DROP FORMAT.
Resolution 1.70 Å R-free 0.213
5KUZ Human cyclophilin A at 278K, Data set 1 Deposited 2016-07-13 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–165（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；CRYSTALS WERE GROWN BY MIXING EQUAL VOLUMES OF WELL SOLUTION (100 MM HEPES PH 7.5, 23% PEG 3350, 5 MM TCEP) AND PROTEIN (60 MG/ML IN 20 MM HEPES PH 7.5, 100 MM NACL, 0.5 MM TCEP) IN THE HANGING-DROP FORMAT.
Resolution 1.70 Å R-free 0.184
5KV0 Human cyclophilin A at 278K, Data set 2 Deposited 2016-07-13 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–165（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；CRYSTALS WERE GROWN BY MIXING EQUAL VOLUMES OF WELL SOLUTION (100 MM HEPES PH 7.5, 23% PEG 3350, 5 MM TCEP) AND PROTEIN (60 MG/ML IN 20 MM HEPES PH 7.5, 100 MM NACL, 0.5 MM TCEP) IN THE HANGING-DROP FORMAT.
Resolution 1.70 Å R-free 0.193
5KV1 Human cyclophilin A at 278K, Data set 3 Deposited 2016-07-13 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–165（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；CRYSTALS WERE GROWN BY MIXING EQUAL VOLUMES OF WELL SOLUTION (100 MM HEPES PH 7.5, 23% PEG 3350, 5 MM TCEP) AND PROTEIN (60 MG/ML IN 20 MM HEPES PH 7.5, 100 MM NACL, 0.5 MM TCEP) IN THE HANGING-DROP FORMAT.
Resolution 1.70 Å R-free 0.198
5KV2 Human cyclophilin A at 278K, Data set 4 Deposited 2016-07-13 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–165（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；CRYSTALS WERE GROWN BY MIXING EQUAL VOLUMES OF WELL SOLUTION (100 MM HEPES PH 7.5, 23% PEG 3350, 5 MM TCEP) AND PROTEIN (60 MG/ML IN 20 MM HEPES PH 7.5, 100 MM NACL, 0.5 MM TCEP) IN THE HANGING-DROP FORMAT.
Resolution 1.70 Å R-free 0.203
5KV3 Human cyclophilin A at 278K, Data set 5 Deposited 2016-07-13 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–165（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；CRYSTALS WERE GROWN BY MIXING EQUAL VOLUMES OF WELL SOLUTION (100 MM HEPES PH 7.5, 23% PEG 3350, 5 MM TCEP) AND PROTEIN (60 MG/ML IN 20 MM HEPES PH 7.5, 100 MM NACL, 0.5 MM TCEP) IN THE HANGING-DROP FORMAT.
Resolution 1.70 Å R-free 0.201
5KV4 Human cyclophilin A at 278K, Data set 6 Deposited 2016-07-13 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–165（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；CRYSTALS WERE GROWN BY MIXING EQUAL VOLUMES OF WELL SOLUTION (100 MM HEPES PH 7.5, 23% PEG 3350, 5 MM TCEP) AND PROTEIN (60 MG/ML IN 20 MM HEPES PH 7.5, 100 MM NACL, 0.5 MM TCEP) IN THE HANGING-DROP FORMAT.
Resolution 1.70 Å R-free 0.200
5KV5 Human cyclophilin A at 278K, Data set 7 Deposited 2016-07-13 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–165（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；CRYSTALS WERE GROWN BY MIXING EQUAL VOLUMES OF WELL SOLUTION (100 MM HEPES PH 7.5, 23% PEG 3350, 5 MM TCEP) AND PROTEIN (60 MG/ML IN 20 MM HEPES PH 7.5, 100 MM NACL, 0.5 MM TCEP) IN THE HANGING-DROP FORMAT.
Resolution 1.70 Å R-free 0.210
5KV6 Human cyclophilin A at 278K, Data set 8 Deposited 2016-07-13 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–165（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；CRYSTALS WERE GROWN BY MIXING EQUAL VOLUMES OF WELL SOLUTION (100 MM HEPES PH 7.5, 23% PEG 3350, 5 MM TCEP) AND PROTEIN (60 MG/ML IN 20 MM HEPES PH 7.5, 100 MM NACL, 0.5 MM TCEP) IN THE HANGING-DROP FORMAT.
Resolution 1.70 Å R-free 0.224
5KV7 Human cyclophilin A at 278K, Data set 9 Deposited 2016-07-13 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–165（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；CRYSTALS WERE GROWN BY MIXING EQUAL VOLUMES OF WELL SOLUTION (100 MM HEPES PH 7.5, 23% PEG 3350, 5 MM TCEP) AND PROTEIN (60 MG/ML IN 20 MM HEPES PH 7.5, 100 MM NACL, 0.5 MM TCEP) IN THE HANGING-DROP FORMAT.
Resolution 1.70 Å R-free 0.223
5NOQ Structure of cyclophilin A in complex with 3-chloropyridin-2-amine Deposited 2017-04-13 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded 93E 3-chloranylpyridin-2-amine × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；279.15 K；PEG 8000, Tris-HCl
Resolution 1.60 Å R-free 0.196
5NOR Structure of cyclophilin A in complex with 3-methylpyridin-2-amine Deposited 2017-04-13 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded 93Q 3-methylpyridin-2-amine × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；279.15 K；PEG 8000, Tris-HCl
Resolution 1.80 Å R-free 0.203
5NOS Structure of cyclophilin A in complex with 3-amino-1H-pyridin-2-one Deposited 2017-04-13 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded 92Z 5-azanyl-3~{H}-pyridin-6-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；279.15 K；PEG 8000, Tris-HCl
Resolution 1.35 Å R-free 0.165
5NOT Structure of cyclophilin A in complex with 4-chloropyrimidin-5-amine Deposited 2017-04-13 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded 938 4-chloranylpyrimidin-5-amine × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；279.15 K；PEG 8000, Tris-HCl
Resolution 1.45 Å R-free 0.183
5NOU Structure of cyclophilin A in complex with hexahydropyrimidin-2-one Deposited 2017-04-13 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded L60 1,3-diazinan-2-one × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；279.15 K；PEG 8000, Tris-HCl
Resolution 1.30 Å R-free 0.163
5NOV Structure of cyclophilin A in complex with hexahydropyrimidine-2-thione Deposited 2017-04-13 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded 93B 1,3-diazinane-2-thione × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；279.15 K；PEG 8000, Tris-HCl
Resolution 2.00 Å R-free 0.265
5NOW Structure of cyclophilin A in complex with pyridine-3,4-diamine Deposited 2017-04-13 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded L89 pyridine-3,4-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；279.15 K；PEG 8000, Tris-HCl
Resolution 1.48 Å R-free 0.219
5NOX Structure of cyclophilin A in complex with 2-chloropyridin-3-amine Deposited 2017-04-13 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded L97 2-chloranylpyridin-3-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；279.15 K；PEG 8000, Tris-HCl
Resolution 1.49 Å R-free 0.199
5NOY Structure of cyclophilin A in complex with 3,4-diaminobenzamide Deposited 2017-04-13 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded 93K 3,4-bis(azanyl)benzamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；279.15 K；PEG 8000, Tris-HCl
Resolution 1.43 Å R-free 0.182
5NOZ Structure of cyclophilin A in complex with 3,4-diaminobenzohydrazide Deposited 2017-04-13 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded L99 3,4-bis(azanyl)benzohydrazide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；279.15 K；PEG 8000, Tris-HCl
Resolution 1.61 Å R-free 0.216
5T9U Discovery of a Potent Cyclophilin Inhibitor (Compound 3) based on Structural Simplification of Sanglifehrin A Deposited 2016-09-09 Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–164（164 aa）
Not recorded 7HG 3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；293 K；0.1 M Tris-HCl, pH 8.5 0.1 M potassium chloride 2.2 M ammonium sulfate
Resolution 2.30 Å R-free 0.193
5T9U Discovery of a Potent Cyclophilin Inhibitor (Compound 3) based on Structural Simplification of Sanglifehrin A Deposited 2016-09-09 Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–164（164 aa）
Not recorded 7HG 3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；293 K；0.1 M Tris-HCl, pH 8.5 0.1 M potassium chloride 2.2 M ammonium sulfate
Resolution 2.30 Å R-free 0.193
5T9U Discovery of a Potent Cyclophilin Inhibitor (Compound 3) based on Structural Simplification of Sanglifehrin A Deposited 2016-09-09 Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 1–164（164 aa）
Not recorded 7HG 3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；293 K；0.1 M Tris-HCl, pH 8.5 0.1 M potassium chloride 2.2 M ammonium sulfate
Resolution 2.30 Å R-free 0.193
5T9U Discovery of a Potent Cyclophilin Inhibitor (Compound 3) based on Structural Simplification of Sanglifehrin A Deposited 2016-09-09 Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 1–164（164 aa）
Not recorded 7HG 3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；293 K；0.1 M Tris-HCl, pH 8.5 0.1 M potassium chloride 2.2 M ammonium sulfate
Resolution 2.30 Å R-free 0.193
5T9W Discovery of a Potent Cyclophilin Inhibitor (Compound 5) based on Structural Simplification of Sanglifehrin A Deposited 2016-09-09 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–165（164 aa）
Not recorded 78E 3-[(3-hydroxyphenyl)methyl]-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.05 M monobasic potassium phosphate 20% (w/v) PEG 8000
Resolution 2.00 Å R-free 0.184
5T9Z Discovery of a Potent Cyclophilin Inhibitor (Compound 6) based on Structural Simplification of Sanglifehrin A Deposited 2016-09-09 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–164（163 aa）
Not recorded 78R 11-[(3-hydroxyphenyl)methyl]-18-methoxy-17-methyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 4.2；293 K；sodium citrate, pH 4.2 25% (w/v) PEG 3350
Resolution 1.40 Å R-free 0.190
5TA2 Discovery of a Potent Cyclophilin Inhibitor (Compound 7) based on Structural Simplification of Sanglifehrin A Deposited 2016-09-09 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–164（163 aa）
Not recorded 78X 11-[(3-hydroxyphenyl)methyl]-18-methoxy-2,17-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；sodium citrate, pH 4.2 25% (w/v) PEG 3350
Resolution 1.48 Å R-free 0.183
5TA4 Discovery of a Potent Cyclophilin Inhibitor (Compound 8) based on Structural Simplification of Sanglifehrin A Deposited 2016-09-09 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–165（164 aa）
Not recorded 838 18-methoxy-2,11,17-trimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；293 K；0.1 M Tris-HCl, pH 8.5 0.2 M potassium chloride 2.0 M ammonium sulfate
Resolution 1.50 Å R-free 0.206
5WC7 CypA Mutant - I97V S99T C115S Deposited 2017-06-29 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Mutation：I97V, S99T, C115S No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；100 MM HEPES PH 7.5, 22% PEG 3350
Resolution 1.43 Å R-free 0.127
6BTA CypA Mutant - S99T C115S Deposited 2017-12-06 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Mutation：S99T, C115S No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；100 MM HEPES PH 7.5, 22% PEG 3350
Resolution 1.50 Å R-free 0.146
6GJI Cyclophilin A complexed with the tri-vector ligand 8. Deposited 2018-05-16 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded F1E ethyl 2-[[(4-aminophenyl)methyl-[(1-methyl-1,2,3-triazol-4-yl)methyl]carbamoyl]amino]ethanoate × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；279.15 K；PEG 8000, Tris-HCl
Resolution 1.60 Å R-free 0.191
6GJJ Cyclophilin A complexed with tri-vector ligand 2. Deposited 2018-05-16 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded L36 ethyl 2-[[(4-aminophenyl)methyl-propyl-carbamoyl]amino]ethanoate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；279.15 K；PEG 8000, Tris-HCl
Resolution 1.38 Å R-free 0.185
6GJL Cyclophilin A complexed with tri-vector ligand 10. Deposited 2018-05-16 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded F1Q ethyl 2-[[(4-aminophenyl)methyl-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)carbamoyl]amino]ethanoate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；279.15 K；PEG 8000, Tris-HCl
Resolution 1.16 Å R-free 0.192
6GJM Cyclophilin A complexed with tri-vector ligand 4. Deposited 2018-05-16 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded L36 ethyl 2-[[(4-aminophenyl)methyl-propyl-carbamoyl]amino]ethanoate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；279.15 K；PEG 8000, Tris-HCl
Resolution 1.35 Å R-free 0.178
6GJN Cyclophilin A complexed with tri-vector ligand 15. Deposited 2018-05-16 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded F0Q 1-[(4-aminophenyl)methyl]-3-[2-[(2~{R})-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-1-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]urea × 1 FMT FORMIC ACID × 2 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；279.15 K；PEG 8000, Tris-HCl
Resolution 1.70 Å R-free 0.203
6GJP Cyclophilin A complexed with tri-vector ligand 7. Deposited 2018-05-16 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded F0T ethyl 2-[[(4-aminophenyl)methyl-(cyclopropylmethyl)carbamoyl]amino]ethanoate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；279.15 K；PEG 8000, Tris-HCl
Resolution 1.94 Å R-free 0.237
6GJR Cyclophilin A complexed with tri-vector ligand 9. Deposited 2018-05-16 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded F0W ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]carbamoyl]amino]ethanoate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；279.15 K；PEG 8000, Tris-HCl
Resolution 1.69 Å R-free 0.262
6GJY Cyclophilin A complexed with tri-vector ligand 5. Deposited 2018-05-17 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded F1Z ethyl 2-[[(4-aminophenyl)methyl-prop-2-ynyl-carbamoyl]amino]ethanoate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；279.15 K；PEG 8000, Tris-HCl
Resolution 1.29 Å R-free 0.188
6GS6 Cyclophilin A single mutant D66A in complex with an inhibitor. Deposited 2018-06-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Mutation：D66A EA4 ethyl N-[(4-aminobenzyl)carbamoyl]glycinate × 1 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；289.15 K；2.2 M Ammonium Sulfate
Resolution 1.16 Å R-free 0.170
6I42 Structure of the alpha-Synuclein PreNAC/Cyclophilin A-complex Deposited 2018-11-08 Different construct Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 2–165（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7；293 K；1.93 M tri-ammonium citrate, pH 7.0
Resolution 1.38 Å R-free 0.178
6U5C RT XFEL structure of CypA solved using MESH injection system Deposited 2019-08-27 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.5；291 K；100 mM HEPES, pH 7.5, 5 mM TCEP, 20% PEG3350
Resolution 1.62 Å R-free 0.157
6U5D RT XFEL structure of CypA solved using LCP injection system Deposited 2019-08-27 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.5；291 K；100 mM HEPES, pH 7.5, 5 mM TCEP, 20% PEG3350
Resolution 1.65 Å R-free 0.167
6U5E RT XFEL structure of CypA solved using celloluse carrier media Deposited 2019-08-27 Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.5；291 K；100 mM HEPES, pH 7.5, 5 mM TCEP, 20% PEG3350
Resolution 1.56 Å R-free 0.151
6U5G MicroED structure of a FIB-milled CypA Crystal Deposited 2019-08-27 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded No recorded non-water small molecule ELECTRON CRYSTALLOGRAPHY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.50 Å R-free 0.224
6X3R Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors Deposited 2020-05-21 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded ZXX methyl (3~{S})-1-[(2~{S})-2-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-1,2-diazinane-3-carboxylate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；20 mM Tris-HCl, pH 8.5, 2 mM DTT, 2 mM EDTA, 20-35% PEG3350, 5% ethanol
Resolution 1.80 Å R-free 0.197
6X3Y Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors Deposited 2020-05-21 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded UMM tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；20 mM Tris-HCl, pH 8.5, 2 mM DTT, 2 mM EDTA, 20-35% PEG3350, 5% ethanol
Resolution 1.40 Å R-free 0.171
6X4M Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate (compound 3) Deposited 2020-05-22 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded UMM tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；20 mM Tris-HCl, pH 8.5, 2 mM DTT, 2 mM EDTA, 20-35% PEG3350, 5% ethanol
Resolution 1.50 Å R-free 0.171
6X4N Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 24) Deposited 2020-05-22 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded UOD (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；20 mM Tris-HCl, pH 8.5, 2 mM DTT, 2 mM EDTA, 20-35% PEG3350, 5% ethanol
Resolution 1.51 Å R-free 0.180
6X4O Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (compound 21) Deposited 2020-05-22 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded UO7 (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；20 mM Tris-HCl, pH 8.5, 2 mM DTT, 2 mM EDTA, 20-35% PEG3350, 5% ethanol
Resolution 1.50 Å R-free 0.198
6X4P Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 28) Deposited 2020-05-22 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded UOG (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；20 mM Tris-HCl, pH 8.5, 2 mM DTT, 2 mM EDTA, 20-35% PEG3350, 5% ethanol
Resolution 1.50 Å R-free 0.177
6X4Q Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 33) Deposited 2020-05-22 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded UOJ (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；20 mM Tris-HCl, pH 8.5, 2 mM DTT, 2 mM EDTA, 20-35% PEG 3350, 5% ethanol
Resolution 1.80 Å R-free 0.191
6Y9V Structure of the native full-length HIV-1 capsid protein in complex with Cyclophilin A from helical assembly (-8,13) Deposited 2020-03-10 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 13 PDB declaration: tridecameric
Chain J 2–165（164 aa）
Not recorded No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 6.90 Å
6Y9W Structure of the native full-length HIV-1 capsid protein in complex with Cyclophilin A from helical assembly (-13,8) Deposited 2020-03-10 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 13 PDB declaration: tridecameric
Chain J 2–165（164 aa）
Not recorded No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 4.10 Å
6Y9X Structure of the native full-length HIV-1 capsid protein in complex with Cyclophilin A from helical assembly (-13,7) Deposited 2020-03-10 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 13 PDB declaration: tridecameric
Chain J 2–165（164 aa）
Not recorded No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 4.40 Å
6Y9Y Structure of the native full-length HIV-1 capsid protein in complex with Cyclophilin A from helical assembly (-7,13) Deposited 2020-03-10 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 13 PDB declaration: tridecameric
Chain J 2–165（164 aa）
Not recorded No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 6.10 Å
6Y9Z Structure of the native full-length HIV-1 capsid protein in complex with Cyclophilin A from helical assembly (-13,9) Deposited 2020-03-10 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 13 PDB declaration: tridecameric
Chain J 2–165（164 aa）
Not recorded No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 4.80 Å
6ZDJ Structure of the native full-length HIV-1 capsid protein in complex with Cyclophilin A from helical assembly (-13,10) Deposited 2020-06-14 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 13 PDB declaration: tridecameric
Chain J 2–165（164 aa）
Not recorded No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 5.80 Å
7ABT Structure of PPIA in complex with PR dipeptide repeat Deposited 2020-09-08 Different construct Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 2–164（163 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 25% PEG1000
Resolution 1.31 Å R-free 0.166
7N9X CA-targeting nanobody is a tool for studying HIV-1 capsid lattice interactions Deposited 2021-06-18 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 18 PDB declaration: octadecameric
Chain GGG 1–165（165 aa）
Chain HHH 1–165（165 aa）
Chain III 1–165（165 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions MICROBATCH；295 K；100 mM Bis-Tris propane, pH 6.8, 15% PEG3350, 200 mM sodium
Resolution 3.51 Å R-free 0.270
7PCJ X-ray structure of CypA-C52AK125C/CsA/aromatic foldamer complex Deposited 2021-08-03 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric
Chain A 1–165（165 aa）
Mutation：K125C No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.4；293 K；Tris 0.1M, PEG 3350 15%, NaN3 3mM
Resolution 1.91 Å R-free 0.219
7PCJ X-ray structure of CypA-C52AK125C/CsA/aromatic foldamer complex Deposited 2021-08-03 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric
Chain D 1–165（165 aa）
Mutation：K125C No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.4；293 K；Tris 0.1M, PEG 3350 15%, NaN3 3mM
Resolution 1.91 Å R-free 0.219
7QBW Human Cyclophilin A double mutant C52AK125C Deposited 2021-11-19 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；HEPES 60mM, NaCl 50mM, TCEP 5mM, 10% PEG 3350, NaN3 1.5mM
Resolution 1.59 Å R-free 0.191
7TA8 NMR structure of crosslinked cyclophilin A Deposited 2021-12-20 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.5；298 K；Ionic strength (raw mmCIF value) 25；Pressure 1
NMR sample composition 390 uM [U-13C; U-15N] cyclophilin A, 93% H2O/7% D2O | 93% H2O/7% D2O
Resolution not provided
7UPN Maedi visna virus Vif in complex with CypA and E3 ubiquitin ligase Deposited 2022-04-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric
Chain A 1–165（165 aa）
Chain B 1–165（165 aa）
Not recorded ZN ZINC ION × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.2
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.50 Å
7UXJ Structure of PPIA in complex with FP29102, a Helicon Polypeptide Deposited 2022-05-05 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–165（165 aa）
Not recorded NH2 AMINO GROUP × 1 WHL N,N'-(1,4-phenylene)diacetamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291.15 K；0.15 M Potassium bromide, 30% w/v Polyethylene glycol monomethyl ether 2,000
Resolution 2.07 Å R-free 0.262
7UXJ Structure of PPIA in complex with FP29102, a Helicon Polypeptide Deposited 2022-05-05 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 1–165（165 aa）
Not recorded NH2 AMINO GROUP × 1 WHL N,N'-(1,4-phenylene)diacetamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291.15 K；0.15 M Potassium bromide, 30% w/v Polyethylene glycol monomethyl ether 2,000
Resolution 2.07 Å R-free 0.262
7UXJ Structure of PPIA in complex with FP29102, a Helicon Polypeptide Deposited 2022-05-05 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded NH2 AMINO GROUP × 1 WHL N,N'-(1,4-phenylene)diacetamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291.15 K；0.15 M Potassium bromide, 30% w/v Polyethylene glycol monomethyl ether 2,000
Resolution 2.07 Å R-free 0.262
7UXJ Structure of PPIA in complex with FP29102, a Helicon Polypeptide Deposited 2022-05-05 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded NH2 AMINO GROUP × 1 WHL N,N'-(1,4-phenylene)diacetamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291.15 K；0.15 M Potassium bromide, 30% w/v Polyethylene glycol monomethyl ether 2,000
Resolution 2.07 Å R-free 0.262
7UXM Structure of PPIA in complex with FP29092, a Helicon Polypeptide Deposited 2022-05-05 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–165（165 aa）
Not recorded EDO 1,2-ETHANEDIOL × 1 NH2 AMINO GROUP × 1 WHL N,N'-(1,4-phenylene)diacetamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291.15 K；0.15 M Potassium bromide, 30% w/v Polyethylene glycol monomethyl ether 2,000
Resolution 1.20 Å R-free 0.190
7UXM Structure of PPIA in complex with FP29092, a Helicon Polypeptide Deposited 2022-05-05 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 1–165（165 aa）
Not recorded EDO 1,2-ETHANEDIOL × 5 NH2 AMINO GROUP × 1 WHL N,N'-(1,4-phenylene)diacetamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291.15 K；0.15 M Potassium bromide, 30% w/v Polyethylene glycol monomethyl ether 2,000
Resolution 1.20 Å R-free 0.190
7UXM Structure of PPIA in complex with FP29092, a Helicon Polypeptide Deposited 2022-05-05 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded EDO 1,2-ETHANEDIOL × 6 NH2 AMINO GROUP × 1 WHL N,N'-(1,4-phenylene)diacetamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291.15 K；0.15 M Potassium bromide, 30% w/v Polyethylene glycol monomethyl ether 2,000
Resolution 1.20 Å R-free 0.190
7UXN Structure of PPIA in complex with FP29103, a Helicon Polypeptide Deposited 2022-05-05 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–165（165 aa）
Not recorded WHL N,N'-(1,4-phenylene)diacetamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291.15 K；0.2 M Sodium acetate, 0.1 M Sodium cacodylate pH 6.5, 30% w/v PEG 8000.
Resolution 1.36 Å R-free 0.217
8G9P Tricomplex of RMC-4998, KRAS G12C, and CypA Deposited 2023-02-21 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 YV2 (2S)-2-{(5S)-7-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-3-methylbutanamide (non-preferred name) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；291 K；22% PEG 3350, 100 mM NaCl
Resolution 1.50 Å R-free 0.188
8G9P Tricomplex of RMC-4998, KRAS G12C, and CypA Deposited 2023-02-21 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 YV2 (2S)-2-{(5S)-7-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-3-methylbutanamide (non-preferred name) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；291 K；22% PEG 3350, 100 mM NaCl
Resolution 1.50 Å R-free 0.188
8G9Q Tricomplex of Compound-1, KRAS G12C, and CypA Deposited 2023-02-21 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 YV6 methyl (3S)-1-[N-(4-sulfanylbutanoyl)-L-valyl-3-hydroxy-L-phenylalanyl]-1,2-diazinane-3-carboxylate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；22% PEG 3350, 100 mM NaCl, 100 mM Bis-Tris pH 5.5
Resolution 1.40 Å R-free 0.214
8HZ8 Structure of PPIA in complex with the peptide of NRF2 Deposited 2023-01-08 Different construct Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 2–165（164 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 3350, Hepes, TCEP
Resolution 1.81 Å R-free 0.248
8TBF Tricomplex of RMC-7977, KRAS WT, and CypA Deposited 2023-06-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；24% PEG4000, 0.1 M Tris-HCl, pH 8.0
Resolution 1.50 Å R-free 0.210
8TBF Tricomplex of RMC-7977, KRAS WT, and CypA Deposited 2023-06-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；24% PEG4000, 0.1 M Tris-HCl, pH 8.0
Resolution 1.50 Å R-free 0.210
8TBG Tricomplex of RMC-7977, HRAS WT, and CypA Deposited 2023-06-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；28% PEG4000, 0.1 M Tris, pH 8
Resolution 1.20 Å R-free 0.192
8TBG Tricomplex of RMC-7977, HRAS WT, and CypA Deposited 2023-06-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；28% PEG4000, 0.1 M Tris, pH 8
Resolution 1.20 Å R-free 0.192
8TBH Tricomplex of RMC-7977, KRAS G12R, and CypA Deposited 2023-06-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；17% PEG4000, 0.1 M imidazole, pH 8.0
Resolution 1.50 Å R-free 0.225
8TBH Tricomplex of RMC-7977, KRAS G12R, and CypA Deposited 2023-06-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；17% PEG4000, 0.1 M imidazole, pH 8.0
Resolution 1.50 Å R-free 0.225
8TBI Tricomplex of RMC-7977, NRAS WT, and CypA Deposited 2023-06-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；27% PEG4000, 0.1 M Tris-HCl, pH 8.0
Resolution 1.59 Å R-free 0.208
8TBI Tricomplex of RMC-7977, NRAS WT, and CypA Deposited 2023-06-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；27% PEG4000, 0.1 M Tris-HCl, pH 8.0
Resolution 1.59 Å R-free 0.208
8TBJ Tricomplex of RMC-7977, KRAS G12A, and CypA Deposited 2023-06-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；24% PEG4000, 0.1 M Tris-HCl, pH 8.0
Resolution 1.45 Å R-free 0.215
8TBJ Tricomplex of RMC-7977, KRAS G12A, and CypA Deposited 2023-06-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 1 GOL GLYCEROL × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；24% PEG4000, 0.1 M Tris-HCl, pH 8.0
Resolution 1.45 Å R-free 0.215
8TBK Tricomplex of RMC-7977, KRAS G12C, and CypA Deposited 2023-06-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；27% PEG4000, 0.1 M imidazole, pH 7.0
Resolution 1.26 Å R-free 0.184
8TBK Tricomplex of RMC-7977, KRAS G12C, and CypA Deposited 2023-06-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；27% PEG4000, 0.1 M imidazole, pH 7.0
Resolution 1.26 Å R-free 0.184
8TBL Tricomplex of RMC-7977, KRAS G12D, and CypA Deposited 2023-06-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；25% PEG4000, 0.1 M Tris-HCl, pH 8.0
Resolution 1.88 Å R-free 0.227
8TBL Tricomplex of RMC-7977, KRAS G12D, and CypA Deposited 2023-06-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；25% PEG4000, 0.1 M Tris-HCl, pH 8.0
Resolution 1.88 Å R-free 0.227
8TBM Tricomplex of RMC-7977, KRAS G12V, and CypA Deposited 2023-06-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；24% PEG6000, 0.1 M imidazole, pH 7
Resolution 1.57 Å R-free 0.211
8TBM Tricomplex of RMC-7977, KRAS G12V, and CypA Deposited 2023-06-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；24% PEG6000, 0.1 M imidazole, pH 7
Resolution 1.57 Å R-free 0.211
8TBN Tricomplex of RMC-7977, KRAS G12S, and CypA Deposited 2023-06-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；22% PEG6000, 0.1 M imidazole, pH 7
Resolution 1.46 Å R-free 0.197
8TBN Tricomplex of RMC-7977, KRAS G12S, and CypA Deposited 2023-06-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；22% PEG6000, 0.1 M imidazole, pH 7
Resolution 1.46 Å R-free 0.197
9AX6 Tricomplex of RMC-6236, KRAS G12D, and CypA Deposited 2024-03-05 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M Tris, pH 8.0, 25% PEG4000
Resolution 1.65 Å R-free 0.227
9AX6 Tricomplex of RMC-6236, KRAS G12D, and CypA Deposited 2024-03-05 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M Tris, pH 8.0, 25% PEG4000
Resolution 1.65 Å R-free 0.227
9BFV Tri-complex of Compound-23, KRAS G12C, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 A1AOV (3R)-1-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-N-[(2S)-1-{[(1P,8R,10R,14S,21M)-22-ethyl-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide (non-preferred name) × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；25% PEG 3350, 0.1M Bis Tris, pH 5.5, 150 mM NaCl
Resolution 1.20 Å R-free 0.189
9BFV Tri-complex of Compound-23, KRAS G12C, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 A1AOV (3R)-1-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-N-[(2S)-1-{[(1P,8R,10R,14S,21M)-22-ethyl-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide (non-preferred name) × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；25% PEG 3350, 0.1M Bis Tris, pH 5.5, 150 mM NaCl
Resolution 1.20 Å R-free 0.189
9BFW Tri-complex of Compound-4, KRAS G12C, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1AOM 1-acetyl-N-[(2S)-1-{[(1M,8S,10R,14S,20S)-22-cyano-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,20,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,21,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methylazetidine-3-carboxamide (non-preferred name) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；25% PEG 3350, 0.1M Bis Tris, pH 5.5
Resolution 1.20 Å R-free 0.147
9BFX Tri-complex of Elironrasib (RMC-6291), KRAS G12C, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AOD 1-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-N-[(2R)-1-{[(2S,6S,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetraazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),20,23,26-tetraen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methylpiperidine-4-carboxamide (non-preferred name) × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；25% PEG3350, 0.1 M Bis-Tris, pH 5.5, 150 mM sodium chloride
Resolution 1.40 Å R-free 0.209
9BFX Tri-complex of Elironrasib (RMC-6291), KRAS G12C, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AOD 1-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-N-[(2R)-1-{[(2S,6S,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetraazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),20,23,26-tetraen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methylpiperidine-4-carboxamide (non-preferred name) × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；25% PEG3350, 0.1 M Bis-Tris, pH 5.5, 150 mM sodium chloride
Resolution 1.40 Å R-free 0.209
9BFY Tri-complex of Compound-14, KRAS G12C, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 A1AOL (3R)-N-[(2S)-1-{[(1M,8R,10R,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide (non-preferred name) × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；25% PEG 3350, 0.1M Bis Tris, pH 5.5, 150 mM NaCl
Resolution 1.26 Å R-free 0.189
9BFY Tri-complex of Compound-14, KRAS G12C, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 A1AOL (3R)-N-[(2S)-1-{[(1M,8R,10R,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide (non-preferred name) × 1 CL CHLORIDE ION × 1 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；25% PEG 3350, 0.1M Bis Tris, pH 5.5, 150 mM NaCl
Resolution 1.26 Å R-free 0.189
9BFZ Tri-complex of Compound-5, KRAS G12C, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AOK (3R)-N-[(2S)-1-{[(1M,8R,10S,14S,21M)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide (non-preferred name) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；25% PEG 3350, 0.1M Bis-Tris, pH 5.5, 150 mM NaCl
Resolution 1.80 Å R-free 0.222
9BFZ Tri-complex of Compound-5, KRAS G12C, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AOK (3R)-N-[(2S)-1-{[(1M,8R,10S,14S,21M)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide (non-preferred name) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；25% PEG 3350, 0.1M Bis-Tris, pH 5.5, 150 mM NaCl
Resolution 1.80 Å R-free 0.222
9BG0 Tri-complex of Daraxonrasib (RMC-6236), NRAS WT, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；29% PEG4000, 0.1 M Tris, pH 8
Resolution 1.64 Å R-free 0.236
9BG0 Tri-complex of Daraxonrasib (RMC-6236), NRAS WT, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；29% PEG4000, 0.1 M Tris, pH 8
Resolution 1.64 Å R-free 0.236
9BG1 Tri-complex of Compound-3, KRAS G12V, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AOH (2R)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methyl-2-(N-methylacetamido)butanamide (non-preferred name) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；28% PEG 3350, 0.1M Bis Tris, pH 5.5, 150 mM NaCl
Resolution 1.51 Å R-free 0.226
9BG1 Tri-complex of Compound-3, KRAS G12V, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AOH (2R)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methyl-2-(N-methylacetamido)butanamide (non-preferred name) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；28% PEG 3350, 0.1M Bis Tris, pH 5.5, 150 mM NaCl
Resolution 1.51 Å R-free 0.226
9BG2 Tri-complex of Compound-10, KRAS G12V, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AOJ (1S,2R)-N-[(1P,7S,9S,13S,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide (non-preferred name) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；28% PEG 3350, 0.1M Bis Tris, pH 5.5, 150 mM NaCl
Resolution 1.64 Å R-free 0.228
9BG2 Tri-complex of Compound-10, KRAS G12V, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AOJ (1S,2R)-N-[(1P,7S,9S,13S,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide (non-preferred name) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；28% PEG 3350, 0.1M Bis Tris, pH 5.5, 150 mM NaCl
Resolution 1.64 Å R-free 0.228
9BG3 Tri-complex of Daraxonrasib (RMC-6236), NRAS Q61K, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；25.5% PEG4000, 0.1 M Tris, pH 8
Resolution 1.33 Å R-free 0.198
9BG3 Tri-complex of Daraxonrasib (RMC-6236), NRAS Q61K, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；25.5% PEG4000, 0.1 M Tris, pH 8
Resolution 1.33 Å R-free 0.198
9BG4 Tri-complex of Compound-2, KRAS G12V, and CypA Deposited 2024-04-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: dimeric
Chain C 1–165（165 aa）
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 2 MG MAGNESIUM ION × 2 CL CHLORIDE ION × 2 A1AOG (2R)-N-[(1P,8S,10S,14S,21M)-22-ethyl-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-3-methyl-2-(N-methylacetamido)butanamide (non-preferred name) × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；28% PEG 3350, 0.1M Bis Tris, pH 5.5, 150 nM NaCl
Resolution 1.14 Å R-free 0.177
9BG4 Tri-complex of Compound-2, KRAS G12V, and CypA Deposited 2024-04-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: dimeric
Chain C 1–165（165 aa）
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 2 MG MAGNESIUM ION × 2 CL CHLORIDE ION × 2 A1AOG (2R)-N-[(1P,8S,10S,14S,21M)-22-ethyl-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-3-methyl-2-(N-methylacetamido)butanamide (non-preferred name) × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；28% PEG 3350, 0.1M Bis Tris, pH 5.5, 150 nM NaCl
Resolution 1.14 Å R-free 0.177
9BG5 Tri-complex of Daraxonrasib (RMC-6236), KRAS G13D, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；24% PEG4000, 0.1 M imidazole, pH 7
Resolution 1.67 Å R-free 0.266
9BG5 Tri-complex of Daraxonrasib (RMC-6236), KRAS G13D, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；24% PEG4000, 0.1 M imidazole, pH 7
Resolution 1.67 Å R-free 0.266
9BG6 Tri-complex of Daraxonrasib (RMC-6236), KRAS G12V, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；25% PEG6000, 0.1 M imidazole, pH 7
Resolution 1.66 Å R-free 0.240
9BG6 Tri-complex of Daraxonrasib (RMC-6236), KRAS G12V, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；25% PEG6000, 0.1 M imidazole, pH 7
Resolution 1.66 Å R-free 0.240
9BG7 Tri-complex of Compound-6, KRAS G12V, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AOI N-[(2R)-1-{[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino}-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide (non-preferred name) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；28% PEG 3350, 0.1M Bis Tris, pH 5.5, 150 mM NaCl
Resolution 1.60 Å R-free 0.203
9BG7 Tri-complex of Compound-6, KRAS G12V, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AOI N-[(2R)-1-{[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino}-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide (non-preferred name) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；28% PEG 3350, 0.1M Bis Tris, pH 5.5, 150 mM NaCl
Resolution 1.60 Å R-free 0.203
9BG8 Tri-complex of Daraxonrasib (RMC-6236), NRAS Q61R, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；291 K；25% PEG3350, 0.1 M Bis-Tris, pH 5.5, 150 mM sodium chloride
Resolution 1.20 Å R-free 0.186
9BG8 Tri-complex of Daraxonrasib (RMC-6236), NRAS Q61R, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；291 K；25% PEG3350, 0.1 M Bis-Tris, pH 5.5, 150 mM sodium chloride
Resolution 1.20 Å R-free 0.186
9BG9 Tri-complex of Daraxonrasib (RMC-6236), KRAS WT, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；25% PEG6000, 0.1 M imidazole, pH 7
Resolution 1.58 Å R-free 0.231
9BG9 Tri-complex of Daraxonrasib (RMC-6236), KRAS WT, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；25% PEG6000, 0.1 M imidazole, pH 7
Resolution 1.58 Å R-free 0.231
9BGA Tri-complex of Daraxonrasib (RMC-6236), KRAS G12C, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；28% PEG4000, 0.1 M Tris, pH 8
Resolution 1.41 Å R-free 0.229
9BGA Tri-complex of Daraxonrasib (RMC-6236), KRAS G12C, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；28% PEG4000, 0.1 M Tris, pH 8
Resolution 1.41 Å R-free 0.229
9BGB Tri-complex of Daraxonrasib (RMC-6236), KRAS Q61H, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；29% PEG4000, 0.1 M Tris, pH 8
Resolution 1.68 Å R-free 0.230
9BGB Tri-complex of Daraxonrasib (RMC-6236), KRAS Q61H, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；29% PEG4000, 0.1 M Tris, pH 8
Resolution 1.68 Å R-free 0.230
9BGC Tri-complex of Daraxonrasib (RMC-6236), KRAS G12R, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；22% PEG2000 MME, 0.10 M Tris, pH 8
Resolution 1.87 Å R-free 0.272
9BGC Tri-complex of Daraxonrasib (RMC-6236), KRAS G12R, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；22% PEG2000 MME, 0.10 M Tris, pH 8
Resolution 1.87 Å R-free 0.272
9BGD Tri-complex of Daraxonrasib (RMC-6236), NRAS Q61L, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；291 K；21% PEG3350, 0.1 M Bis-Tris, pH 5.5, 133 mM sodium chloride
Resolution 1.76 Å R-free 0.237
9BGD Tri-complex of Daraxonrasib (RMC-6236), NRAS Q61L, and CypA Deposited 2024-04-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；291 K；21% PEG3350, 0.1 M Bis-Tris, pH 5.5, 133 mM sodium chloride
Resolution 1.76 Å R-free 0.237
9BHO Crystal structure of KRAS G12S in a transition state mimetic complex with CYPA and RMC-7977 Deposited 2024-04-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain B 1–165（165 aa）
Chain D 1–165（165 aa）
Not recorded ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 2 AF3 ALUMINUM FLUORIDE × 2 MG MAGNESIUM ION × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291.15 K；100 mM Tris pH 8.5, 15% PEG 20000
Resolution 1.89 Å R-free 0.218
9BHP Crystal structure of KRAS G12C in a transition state mimetic complex with CYPA and RMC-7977 Deposited 2024-04-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain B 1–165（165 aa）
Chain D 1–165（165 aa）
Not recorded ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 2 AF3 ALUMINUM FLUORIDE × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 2 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291.15 K；100 mM Tris-HCl pH 8.5, 20% PEG 10000
Resolution 2.10 Å R-free 0.253
9BHQ Crystal structure of KRAS G12A in a transition state mimetic complex with CYPA and RMC-7977 Deposited 2024-04-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain B 1–165（165 aa）
Chain D 1–165（165 aa）
Not recorded ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 2 AF3 ALUMINUM FLUORIDE × 2 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291.15 K；100 mM Tris pH 8.5, 15% PEG 10000
Resolution 1.90 Å R-free 0.232
9BI1 Crystal structure of GMPPNP bound KRAS G12D in complex with CYPA and RMC-7977 Deposited 2024-04-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain B 1–165（165 aa）
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 2 MG MAGNESIUM ION × 2 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291.15 K；100 mM Tris-HCl pH 8.5, 24% PEG 10000
Resolution 1.65 Å R-free 0.260
9BI2 Crystal structure of GMPPNP bound KRAS G12C in complex with CYPA and RMC-7977 Deposited 2024-04-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain B 1–165（165 aa）
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 2 MG MAGNESIUM ION × 2 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291.15 K；100 mM Tris-HCl pH 8.5, 24% PEG 10000
Resolution 2.15 Å R-free 0.236
9CT7 Tricomplex of Compound 1, KRAS G12D, and CypA Deposited 2024-07-24 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 A1AZV (2R)-2-cyclopentyl-N-[(1M,8S,10R,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-2-(N-methylacetamido)acetamide (non-preferred name) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；18-23% PEG3350 + 0.11-0.2M NaCl + 0.10M Bis Tris pH 5.5
Resolution 1.42 Å R-free 0.204
9CT7 Tricomplex of Compound 1, KRAS G12D, and CypA Deposited 2024-07-24 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 A1AZV (2R)-2-cyclopentyl-N-[(1M,8S,10R,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-2-(N-methylacetamido)acetamide (non-preferred name) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；18-23% PEG3350 + 0.11-0.2M NaCl + 0.10M Bis Tris pH 5.5
Resolution 1.42 Å R-free 0.204
9CT8 Tricomplex of Compound 2, KRAS G12D, and CypA Deposited 2024-07-24 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AZX (2R)-2-amino-N-(2-{[(1R)-1-cyclopentyl-2-{[(1M,8S,10S,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-2-oxoethyl](methyl)amino}-2-oxoethyl)-N-methylpropanamide (non-preferred name) × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；22-27% PEG3350 + 0.11-0.20M NaCl + 0.10M MES pH 5.5
Resolution 1.28 Å R-free 0.190
9CT8 Tricomplex of Compound 2, KRAS G12D, and CypA Deposited 2024-07-24 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AZX (2R)-2-amino-N-(2-{[(1R)-1-cyclopentyl-2-{[(1M,8S,10S,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-2-oxoethyl](methyl)amino}-2-oxoethyl)-N-methylpropanamide (non-preferred name) × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；22-27% PEG3350 + 0.11-0.20M NaCl + 0.10M MES pH 5.5
Resolution 1.28 Å R-free 0.190
9CT9 Tricomplex of Compound 3, KRAS G12D, and CypA Deposited 2024-07-24 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 A1AZY (2R)-2-{(5S)-7-[(2R)-2-aminopropanoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-2-cyclopentyl-N-[(1M,8S,10S,14R,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]acetamide (non-preferred name) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；20% PEG 3350 + 0.20M Sodium chloride + 0.10M MES pH 5.5 + 1.25% Glycerol
Resolution 1.35 Å R-free 0.185
9CT9 Tricomplex of Compound 3, KRAS G12D, and CypA Deposited 2024-07-24 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 A1AZY (2R)-2-{(5S)-7-[(2R)-2-aminopropanoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-2-cyclopentyl-N-[(1M,8S,10S,14R,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]acetamide (non-preferred name) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；20% PEG 3350 + 0.20M Sodium chloride + 0.10M MES pH 5.5 + 1.25% Glycerol
Resolution 1.35 Å R-free 0.185
9CTA Tricomplex of RMC-9945, KRAS G12D, and CypA Deposited 2024-07-24 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AZW (2R)-2-{(5S)-7-[(2R)-3-cyclopropyl-2-(methylamino)propanoyl]-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide (non-preferred name) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；MES 5.5, NaCl, PEG3350
Resolution 1.29 Å R-free 0.194
9CTA Tricomplex of RMC-9945, KRAS G12D, and CypA Deposited 2024-07-24 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AZW (2R)-2-{(5S)-7-[(2R)-3-cyclopropyl-2-(methylamino)propanoyl]-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide (non-preferred name) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；MES 5.5, NaCl, PEG3350
Resolution 1.29 Å R-free 0.194
9CTB Tri-complex of zoldonrasib (RMC-9805), KRAS G12D, and CypA Deposited 2024-07-24 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 A1AZZ (2R)-2-cyclopentyl-2-{(5S)-7-[(2R)-3-cyclopropyl-2-(methylamino)propanoyl]-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(2S,6R,8S,10R,14S,21M)-21-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetraazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),20,23,26-tetraen-8-yl]acetamide (non-preferred name) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M MES 5.5, 20% PEG3350, 0.1 M NaCl
Resolution 1.29 Å R-free 0.194
9CTB Tri-complex of zoldonrasib (RMC-9805), KRAS G12D, and CypA Deposited 2024-07-24 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 A1AZZ (2R)-2-cyclopentyl-2-{(5S)-7-[(2R)-3-cyclopropyl-2-(methylamino)propanoyl]-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(2S,6R,8S,10R,14S,21M)-21-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetraazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),20,23,26-tetraen-8-yl]acetamide (non-preferred name) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M MES 5.5, 20% PEG3350, 0.1 M NaCl
Resolution 1.29 Å R-free 0.194
9E3S Tricomplex of RMC-9945, KRAS G12N, and CypA Deposited 2024-10-23 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 A1BEA (2R)-2-{(5S)-7-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide (non-preferred name) × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M MES 6 pH, 0.1-0.2 M NaCl, 21-26 %w/v PEG 3350
Resolution 1.08 Å R-free 0.178
9E3S Tricomplex of RMC-9945, KRAS G12N, and CypA Deposited 2024-10-23 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–165（165 aa）
Not recorded GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 A1BEA (2R)-2-{(5S)-7-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide (non-preferred name) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M MES 6 pH, 0.1-0.2 M NaCl, 21-26 %w/v PEG 3350
Resolution 1.08 Å R-free 0.178
9GHY Cyclophilin A in complex with Sanglifehrin A analogue (2R,3S,7S,10S,E)-10-(3-aminopropyl)-2,7-dimethylspiro[3,8,11-triaza-1(2,7)-quinolina-5(3,1)-pyridazinacyclopentadecaphanene-13,5'-[1,3]dioxan]-14-ene-4,6,9,12-tetraone Deposited 2024-08-16 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–165（165 aa）
Not recorded A1ILH (2R,3S,7S,10S,E)-10-(3-aminopropyl)-2,7-dimethylspiro[3,8,11-triaza-1(2,7)-quinolina-5(3,1)-pyridazinacyclopentadecaphanene-13,5'-[1,3]dioxan]-14-ene-4,6,9,12-tetraone × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；28% PEG-3350, 0.1 M Tris-HCl pH 8.8
Resolution 1.15 Å R-free 0.149
9YOW Crystal structure of GMPPNP bound KRAS G12C in complex with CYPA and RMC-4791 Deposited 2025-10-13 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 1–165（165 aa）
Not recorded MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 A1CYT 1-cyano-N-[(2S)-1-{[(1M,8S,10S,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methylcyclopropane-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；298.15 K；0.1 M Tris pH 8.0, 0.2 M NaCl, 20% PEG 6000
Resolution 1.57 Å R-free 0.245
9YOW Crystal structure of GMPPNP bound KRAS G12C in complex with CYPA and RMC-4791 Deposited 2025-10-13 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–165（165 aa）
Not recorded MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 A1CYT 1-cyano-N-[(2S)-1-{[(1M,8S,10S,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methylcyclopropane-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；298.15 K；0.1 M Tris pH 8.0, 0.2 M NaCl, 20% PEG 6000
Resolution 1.57 Å R-free 0.245

183 other PDB entries and 257 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name PPIA_HUMAN
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 2–165； UniProt 1–164 Author chain B； PDBConstruct 2–165； UniProt 1–164

HIV-1 CAPSID

Human immunodeficiency virus 1

UniProt P12497

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain D； UniProt 132–276 Fragment：N-TERMINAL DOMAIN Mutation：DELETION MUTANT DEL(152-231) CYCLOPHILIN A × 1 （P62937） X-RAY DIFFRACTION X-ray crystallization conditions：pH 7；THE PROTEIN SOLUTION WAS 0.25 MM CYPA AND 0.25 MM CA(151) IN 10 MM TRISHCL (PH 8.0) AND 1 MM 2-MERCAPTOETHANOL. THE RESERVOIR SOLUTION WAS 1ML OF 1.0 M LICL, 0.1 M BICINE (PH 7.0), AND 22% POLYETHYLENE GLYCOL 8000. THE INITIAL DROP WAS 6 MICROL OF A 1:1 MIX OF PROTEIN AND RESERVOIR SOLUTIONS. Resolution 2.36 Å R-free 0.306
2 Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain C； UniProt 132–276 Fragment：N-TERMINAL DOMAIN Mutation：DELETION MUTANT DEL(152-231) CYCLOPHILIN A × 1 （P62937） X-RAY DIFFRACTION X-ray crystallization conditions：pH 7；THE PROTEIN SOLUTION WAS 0.25 MM CYPA AND 0.25 MM CA(151) IN 10 MM TRISHCL (PH 8.0) AND 1 MM 2-MERCAPTOETHANOL. THE RESERVOIR SOLUTION WAS 1ML OF 1.0 M LICL, 0.1 M BICINE (PH 7.0), AND 22% POLYETHYLENE GLYCOL 8000. THE INITIAL DROP WAS 6 MICROL OF A 1:1 MIX OF PROTEIN AND RESERVOIR SOLUTIONS. Resolution 2.36 Å R-free 0.306

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB Difference from Current Entry 1AK4 Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1A43 STRUCTURE OF THE HIV-1 CAPSID PROTEIN DIMERIZATION DOMAIN AT 2.6A RESOLUTION Deposited 1998-02-10 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 277–362（86 aa） Fragment：C-TERMINAL DOMAIN OF HIV-1 CAPSID PROTEIN RESIDUES 146-231 (CAPSID NUMBERING)
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 5；pH 5.0
Resolution 2.60 Å R-free 0.281
1A8O HIV CAPSID C-TERMINAL DOMAIN Deposited 1998-03-27 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 283–351（69 aa） Fragment：C-TERMINAL DOMAIN, RESIDUES 151 - 231
Mutation：SELENOMETHIONINE SUBSTITUTIONS, L151MSE, M185MSE, M214MSE, M215MSE Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；CRYSTALS OF CA(151-231) WERE GROWN AT 4C IN 4 MICROLITER SITTING DROPS CONTAINING A 1:1 MIXTURE OF PROTEIN SOLUTION (2.1 MM CA(151-231) IN 10MM TRIS (PH 8.0) AND 2 MM 2-MERCAPTOETHANOL) AND RESERVOIR SOLUTION (2.0 M AMMONIUM SULFATE), vapor diffusion - sitting drop, temperature 277K
Resolution 1.70 Å R-free 0.253
1AFV HIV-1 CAPSID PROTEIN (P24) COMPLEX WITH FAB25.3 Deposited 1997-03-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric
Chain A 132–282（151 aa） Fragment：AMINO-TERMINAL DOMAIN RESIDUES 1 - 151
Chain B 132–282（151 aa） Fragment：AMINO-TERMINAL DOMAIN RESIDUES 1 - 151
Not recorded PB LEAD (II) ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；16% PEG 3350, 50 MM BISTRIS-HCL, PH 7.0, 0.1% BETA-OCTYLGLUCOSIDE, 1 MM NAN3
Resolution 3.70 Å R-free 0.324
1AUM HIV CAPSID C-TERMINAL DOMAIN (CAC146) Deposited 1997-08-29 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 282–351（70 aa） Fragment：C-TERMINAL DOMAIN, RESIDUES 146 - 231
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；CRYSTALS OF CAC(146-231) WERE GROWN AT 4C IN 8 MICROLITER SITTING DROPS CONTAINING A 1:1 MIXTURE OF PROTEIN SOLUTION (2.1 MM CA(151-231) IN 10 MM TRIS (PH 8.0) AND 2 MM 2-MERCAPTOETHANOL) AND RESERVOIR SOLUTION (2.0 M AMMONIUM SULFATE), vapor diffusion - sitting drop
Resolution 3.00 Å
1B92 MOBILITY OF AN HIV-1 INTEGRASE ACTIVE SITE LOOP IS CORRELATED WITH CATALYTIC ACTIVITY Deposited 1999-02-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 765–927（163 aa） Fragment：CATALYTIC CORE DOMAIN
Mutation：F185K, G149A CAC CACODYLATE ION × 2 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；pH 6.5
Resolution 2.02 Å R-free 0.289
1B92 MOBILITY OF AN HIV-1 INTEGRASE ACTIVE SITE LOOP IS CORRELATED WITH CATALYTIC ACTIVITY Deposited 1999-02-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 765–927（163 aa） Fragment：CATALYTIC CORE DOMAIN
Mutation：F185K, G149A CAC CACODYLATE ION × 4 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；pH 6.5
Resolution 2.02 Å R-free 0.289
1B9D MOBILITY OF AN HIV-1 INTEGRASE ACTIVE SITE LOOP IS CORRELATED WITH CATALYTIC ACTIVITY Deposited 1999-02-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 765–927（163 aa） Fragment：CATALYTIC CORE DOMAIN
Mutation：F185K CAC CACODYLATE ION × 2 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；pH 6.5
Resolution 1.70 Å R-free 0.278
1B9D MOBILITY OF AN HIV-1 INTEGRASE ACTIVE SITE LOOP IS CORRELATED WITH CATALYTIC ACTIVITY Deposited 1999-02-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 765–927（163 aa） Fragment：CATALYTIC CORE DOMAIN
Mutation：F185K CAC CACODYLATE ION × 4 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；pH 6.5
Resolution 1.70 Å R-free 0.278
1B9F MOBILITY OF AN HIV-1 INTEGRASE ACTIVE SITE LOOP IS CORRELATED WITH CATALYTIC ACTIVITY Deposited 1999-02-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 765–927（163 aa） Fragment：CATALYTIC CORE DOMAIN
Mutation：F185K, G140A, G149A CAC CACODYLATE ION × 2 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；pH 6.5
Resolution 1.70 Å R-free 0.280
1B9F MOBILITY OF AN HIV-1 INTEGRASE ACTIVE SITE LOOP IS CORRELATED WITH CATALYTIC ACTIVITY Deposited 1999-02-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 765–927（163 aa） Fragment：CATALYTIC CORE DOMAIN
Mutation：F185K, G140A, G149A CAC CACODYLATE ION × 4 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；pH 6.5
Resolution 1.70 Å R-free 0.280
1BAJ HIV-1 CAPSID PROTEIN C-TERMINAL FRAGMENT PLUS GAG P2 DOMAIN Deposited 1998-04-17 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 275–376（102 aa） Fragment：C-TERMINAL DOMAIN OF HIV-1 CAPSID PROTEIN (RESIDUES 146-229 CAPSID NUMBERING) FOLLOWED BY THE 14 AMINO ACID P2 DOMAIN OF GAG
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 5；pH 5.0
Resolution 2.60 Å R-free 0.275
1BHL CACODYLATED CATALYTIC DOMAIN OF HIV-1 INTEGRASE Deposited 1998-06-10 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 772–922（151 aa） Fragment：CATALYTIC CORE DOMAIN, RESIDUES 50 - 212
Mutation：F185H Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；3-9% PEG 8000, 0.4M AMMONIUM SULFATE, 0.1M SODIUM CACODYLATE PH 6.5
Resolution 2.20 Å R-free 0.264
1BI4 CATALYTIC DOMAIN OF HIV-1 INTEGRASE Deposited 1998-06-22 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric
Chain A 1196–1355（160 aa） Fragment：CATALYTIC CORE DOMAIN 50 - 212
Chain B 1196–1355（160 aa） Fragment：CATALYTIC CORE DOMAIN 50 - 212
Chain C 1196–1355（160 aa） Fragment：CATALYTIC CORE DOMAIN 50 - 212
Mutation：F185H Mutation：F185H Mutation：F185H No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；435 MM SODIUM CITRATE, 50 MM HEPES-HCL, PH 7.5, 7.5 MM DTT, PROTEIN CONCENTRATION, 0.13 MM
Resolution 2.50 Å R-free 0.271
1BIS HIV-1 INTEGRASE CORE DOMAIN Deposited 1998-06-19 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 762–924（163 aa） Fragment：CORE DOMAIN
Chain B 762–924（163 aa） Fragment：CORE DOMAIN
Mutation：W131E, F185K Mutation：W131E, F185K No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；PROTEIN WAS CRYSTALLIZED FROM 30% PEG 4000, 100 MM HEPES, PH 7.0, 5 MM DTT
Resolution 1.95 Å R-free 0.256
1BIU HIV-1 INTEGRASE CORE DOMAIN COMPLEXED WITH MG++ Deposited 1998-06-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 762–927（166 aa） Fragment：CORE DOMAIN
Chain B 762–927（166 aa） Fragment：CORE DOMAIN
Mutation：W131E, F185K Mutation：W131E, F185K MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；PROTEIN WAS CRYSTALLIZED FROM 30% PEG 4000, 100 MM HEPES, PH 7.0, 5 MM DTT, 5 MM MGCL2
Resolution 2.50 Å R-free 0.265
1BIU HIV-1 INTEGRASE CORE DOMAIN COMPLEXED WITH MG++ Deposited 1998-06-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 762–927（166 aa） Fragment：CORE DOMAIN
Mutation：W131E, F185K MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；PROTEIN WAS CRYSTALLIZED FROM 30% PEG 4000, 100 MM HEPES, PH 7.0, 5 MM DTT, 5 MM MGCL2
Resolution 2.50 Å R-free 0.265
1BL3 CATALYTIC DOMAIN OF HIV-1 INTEGRASE Deposited 1998-07-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric
Chain A 765–924（160 aa） Fragment：CATALYTIC CORE DOMAIN 50 - 212
Chain B 765–924（160 aa） Fragment：CATALYTIC CORE DOMAIN 50 - 212
Chain C 765–924（160 aa） Fragment：CATALYTIC CORE DOMAIN 50 - 212
Mutation：F185H Mutation：F185H Mutation：F185H MG MAGNESIUM ION × 6 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；435MM SODIUM CITRATE, 50MM HEPES-HCL PH 7.5, 7.5MM DTT, [PROTEIN]=0.13MM
Resolution 2.00 Å R-free 0.279
1ITG CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HIV-1 INTEGRASE: SIMILARITY TO OTHER POLYNUCLEOTIDYL TRANSFERASES Deposited 1994-11-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 762–927（166 aa）
Not recorded CAC CACODYLATE ION × 4 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.30 Å
1WJB SOLUTION STRUCTURE OF THE N-TERMINAL ZN BINDING DOMAIN OF HIV-1 INTEGRASE (D FORM), NMR, 40 STRUCTURES Deposited 1997-05-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 716–770（55 aa）
Chain B 716–770（55 aa）
Not recorded ZN ZINC ION × 2 SOLUTION NMR
NMR measurement conditions pH 7.4；293 K
Resolution not provided
1WJD SOLUTION STRUCTURE OF THE N-TERMINAL ZN BINDING DOMAIN OF HIV-1 INTEGRASE (E FORM), NMR, 38 STRUCTURES Deposited 1997-05-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 716–770（55 aa）
Chain B 716–770（55 aa）
Not recorded ZN ZINC ION × 2 SOLUTION NMR
NMR measurement conditions pH 7.4；293 K
Resolution not provided
20XX HIV-1 integrase core domain in complex with potent allosteric inhibitors Deposited 2025-12-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1197–1359（163 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) A1MCX (2~{S})-2-[(3~{a}~{R},7~{a}~{R})-1'-ethyl-5'-methyl-spiro[1,3,3~{a},4,5,6,7,7~{a}-octahydroindene-2,3'-indene]-4'-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid × 2 1PE PENTAETHYLENE GLYCOL × 2 SO4 SULFATE ION × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；0.1 M sodium cacodylate, 0.2 M ammonium sulfate, 20% (w/v) PEG8000, 25% (w/v) PEG 200 and 5 mM DTT solution and flash-frozen in liquid nitrogen.
Resolution 2.20 Å R-free 0.251
2B4J Structural basis for the recognition between HIV-1 integrase and LEDGF/p75 Deposited 2005-09-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 765–927（163 aa） Fragment：HIV-1 integrase
Chain B 765–927（163 aa） Fragment：HIV-1 integrase
Mutation：F185K Mutation：F185K PO4 PHOSPHATE ION × 2 GOL GLYCEROL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.25；295 K；PEG-3350, Na2HPO4, NaH2PO4, KH2PO4, NACL, HEPES, pH 6.25, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 2.02 Å R-free 0.226
2B4J Structural basis for the recognition between HIV-1 integrase and LEDGF/p75 Deposited 2005-09-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric
Chain A 765–927（163 aa） Fragment：HIV-1 integrase
Chain B 765–927（163 aa） Fragment：HIV-1 integrase
Mutation：F185K Mutation：F185K PO4 PHOSPHATE ION × 4 GOL GLYCEROL × 8 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.25；295 K；PEG-3350, Na2HPO4, NaH2PO4, KH2PO4, NACL, HEPES, pH 6.25, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 2.02 Å R-free 0.226
2GOL Xray Structure of Gag278 Deposited 2006-04-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa） Fragment：residues 1-131
Chain B 132–277（146 aa） Fragment：N-terminal Domain (residues 132-277)
Not recorded SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；294 K；28% PEG 8000, 0.2 M (NH4)2SO4, 0.1 M sodium cacodylate, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 294K
Resolution 2.20 Å R-free 0.258
2GOL Xray Structure of Gag278 Deposited 2006-04-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 132–277（146 aa） Fragment：N-terminal Domain (residues 132-277)
Not recorded SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；294 K；28% PEG 8000, 0.2 M (NH4)2SO4, 0.1 M sodium cacodylate, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 294K
Resolution 2.20 Å R-free 0.258
2GON Xray Structure of Gag133-278 Deposited 2006-04-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 132–277（146 aa） Fragment：N-terminal Domain (residues 133-278)
Mutation：A224E Non-standard monomer：Yes (specific site not provided by mmCIF) FLC CITRATE ANION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；286 K；0.2 M BiAmmonium Citrate, 20% PEG 3350, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 286K
Resolution 1.90 Å R-free 0.257
2GON Xray Structure of Gag133-278 Deposited 2006-04-13 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 132–277（146 aa） Fragment：N-terminal Domain (residues 133-278)
Mutation：A224E Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；286 K；0.2 M BiAmmonium Citrate, 20% PEG 3350, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 286K
Resolution 1.90 Å R-free 0.257
2GON Xray Structure of Gag133-278 Deposited 2006-04-13 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 132–277（146 aa） Fragment：N-terminal Domain (residues 133-278)
Mutation：A224E Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；286 K；0.2 M BiAmmonium Citrate, 20% PEG 3350, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 286K
Resolution 1.90 Å R-free 0.257
2GON Xray Structure of Gag133-278 Deposited 2006-04-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 132–277（146 aa） Fragment：N-terminal Domain (residues 133-278)
Mutation：A224E Non-standard monomer：Yes (specific site not provided by mmCIF) FLC CITRATE ANION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；286 K；0.2 M BiAmmonium Citrate, 20% PEG 3350, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 286K
Resolution 1.90 Å R-free 0.257
2H3F Solution structure of the HIV-1 MA protein Deposited 2006-05-22 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–131（131 aa） Fragment：residues 2-132
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 5.5；308 K；Pressure ambient
NMR sample composition 50mM phosphate buffer, 5mM DTT, 90% H2O, 10% D2O | 90% H2O/10% D2O
Resolution not provided
2H3I Solution structure of the HIV-1 myristoylated Matrix protein Deposited 2006-05-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–131（131 aa） Fragment：residues 2-132
Not recorded MYR MYRISTIC ACID × 1 SOLUTION NMR
NMR measurement conditions pH 5.5；308 K；Pressure ambient
NMR sample composition 50mM phosphate buffer, 5mM DTT, 90% H2O, 10% D2O | 90% H2O/10% D2O
Resolution not provided
2H3Q Solution structure of HIV-1 myrMA bound to di-C4-phosphatidylinositol-(4,5)-bisphosphate Deposited 2006-05-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–131（131 aa） Fragment：residues 2-132
Not recorded MYR MYRISTIC ACID × 1 PBU (2R)-3-{[(R)-HYDROXY{[(1R,2R,3S,4R,5R,6S)-2,3,6-TRIHYDROXY-4,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL]OXY}PROPANE-1 ,2-DIYL DIBUTANOATE × 1 SOLUTION NMR
NMR measurement conditions pH 5.5；308 K；Pressure ambient
NMR sample composition 50mM phosphate buffer, 5mM DTT, 90% H2O, 10% D2O | 90% H2O/10% D2O
Resolution not provided
2H3V Structure of the HIV-1 Matrix protein bound to di-C8-phosphatidylinositol-(4,5)-bisphosphate Deposited 2006-05-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–131（131 aa） Fragment：residues 2-132
Not recorded PIO [(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate × 1 SOLUTION NMR
NMR measurement conditions pH 5.5；308 K；Pressure ambient
NMR sample composition 50mM phosphate buffer, 5mM DTT, 90% H2O, 10% D2O | 90% H2O/10% D2O
Resolution not provided
2H3Z Structure of the HIV-1 matrix protein bound to di-C4-phosphatidylinositol-(4,5)-bisphosphate Deposited 2006-05-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–131（131 aa） Fragment：residues 2-132
Not recorded PBU (2R)-3-{[(R)-HYDROXY{[(1R,2R,3S,4R,5R,6S)-2,3,6-TRIHYDROXY-4,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL]OXY}PROPANE-1 ,2-DIYL DIBUTANOATE × 1 SOLUTION NMR
NMR measurement conditions pH 5.5；308 K；Pressure ambient
NMR sample composition 50mM phosphate buffer, 5mM DTT, 10% H2O, 10% D2O | 10% H2O + 10% D2O
Resolution not provided
2HMX HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 MATRIX PROTEIN Deposited 1995-09-22 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–131（131 aa）
Not recorded No recorded non-water small molecule SOLUTION NMR mmCIF provides none of the parsed conditions Resolution not provided
2HVP THREE-DIMENSIONAL STRUCTURE OF ASPARTYL PROTEASE FROM HUMAN IMMUNODEFICIENCY VIRUS HIV-1 Deposited 1989-04-10 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 24–122（99 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 3.00 Å
2ITG CATALYTIC DOMAIN OF HIV-1 INTEGRASE: ORDERED ACTIVE SITE IN THE F185H CONSTRUCT Deposited 1996-09-13 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 765–927（163 aa） Fragment：CATALYTIC CORE DOMAIN 50 - 212
Mutation：F185H No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；3-9% PEG 8000, 0.4M AMMONIUM SULFATE, 0.1M SODIUM CACODYLATE PH 6.5
Resolution 2.60 Å
2JPR Joint refinement of the HIV-1 CA-NTD in complex with the assembly inhibitor CAP-1 Deposited 2007-05-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 133–277（145 aa） Fragment：sequence database residues, 133-277
Not recorded JPR 1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea × 1 SOLUTION NMR
NMR measurement conditions pH 7；308 K；Ionic strength (raw mmCIF value) 25；Pressure ambient
NMR sample composition 100-700 uM [U-15N] sodium phosphate, 100% D2O | 100% D2O
Resolution not provided
2JYG Solution Structure of the W184A/M185A Mutant of the Carboxy-terminal Dimerization Domain of the HIV-1 Capsid Protein Deposited 2007-12-13 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 280–363（84 aa） Fragment：residues 280-363
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 5；303 K；Ionic strength (raw mmCIF value) 0.05；Pressure ambient
NMR sample composition 1 mM [U-98% 13C; U-98% 15N] Protein, 1 mM [U-98% 15N] Protein, 1 mM [U-95% 13C] Protein, 90% v/v H2O, 10% mM [U-100% 2H] D2O, 50 mM sodium phosphate, 90%H2o/10%D2O | 90% H2O/10% D2O
Resolution not provided
2JYL Solution Structure of A Double Mutant of The Carboxy-terminal Dimerization Domain of The HIV-1 Capsid Protein Deposited 2007-12-14 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 280–363（84 aa）
Mutation：W184A, M185A No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 5；303 K；Ionic strength (raw mmCIF value) 0.05；Pressure ambient
NMR sample composition 1 mM [U-98% 13C; U-98% 15N] Protein, 50 mM sodium phosphate, 90%H2o/10%D2O | 90% H2O/10% D2O
NMR sample composition 1 mM [U-98% 15N] Protein, 50 mM sodium phosphate, 90%H2o/10%D2O | 90% H2O/10% D2O
NMR sample composition 1 mM [U-95% 13C] Protein, 50 mM sodium phosphate, 90%H2o/10%D2O | 90% H2O/10% D2O
NMR sample composition 1 mM [U-98% 13C; U-98% 15N] Protein, 50 mM sodium phosphate, 100%D2O | 100% D2O
NMR sample composition 1 mM [U-98% 15N] Protein, 50 mM sodium phosphate, 100%D2O | 100% D2O
NMR sample composition 1 mM [U-95% 13C] Protein, 50 mM sodium phosphate, 100%D2O | 100% D2O
Resolution not provided
2LYA Structure of HIV-1 myr(-) matrix protein in complex with 1,2-dioctanoyl-sn-phosphatidylcholine Deposited 2012-09-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–132（131 aa）
Not recorded PC8 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE × 1 SOLUTION NMR
NMR measurement conditions pH 5.5；308 K；Ionic strength (raw mmCIF value) 50；Pressure ambient
NMR sample composition 0.4 mM [U-95% 13C] MA, 0.8-1.0 mM 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 50 mM sodium phosphate, 2 mM DTT, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition 0.4-1.0 mM [U-95% 13C; U-95% 15N] MA, 0.8-1.0 mM 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 50 mM sodium phosphate, 2 mM DTT, 90% H2O/10% D2O | 90% H2O/10% D2O
Resolution not provided
2LYB Structure of HIV-1 myr(-) matrix protein in complex with 1,2-dioctanoyl-sn-phosphatidyl-L-serine Deposited 2012-09-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–132（131 aa）
Not recorded 8SP O-[(R)-{[(2R)-2,3-bis(octanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine × 1 SOLUTION NMR
NMR measurement conditions pH 5.5；308 K；Ionic strength (raw mmCIF value) 50；Pressure ambient
NMR sample composition 0.4 mM [U-95% 13C] MA, 0.8-1.0 mM 1,2-dioctanoyl-sn-glycero-3-phospho-L-serine, sodium salt, 50 mM sodium phosphate, 2 mM DTT, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition 0.4-1.0 mM [U-95% 13C; U-95% 15N] MA, 0.8-1.0 mM 1,2-dioctanoyl-sn-glycero-3-phospho-L-serine, sodium salt, 50 mM sodium phosphate, 2 mM DTT, 90% H2O/10% D2O | 90% H2O/10% D2O
Resolution not provided
2M3Z NMR solution structure of HIV-1 nucleocapsid protein in complex with an inhibitor displaying a 2 inhibitors:1 NC stoichiometry Deposited 2013-01-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 378–432（55 aa）
Not recorded ZN ZINC ION × 2 1HF (3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid × 2 SOLUTION NMR
NMR measurement conditions pH 6.5；300 K；Ionic strength (raw mmCIF value) 0.025；Pressure ambient
NMR sample composition 250 uM [U-100% 13C; U-100% 15N] protein, 500 uM inhibitor, 90% H2O/10% D2O | 90% H2O/10% D2O
Resolution not provided
2M8L HIV capsid dimer structure Deposited 2013-05-23 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 133–363（231 aa）
Chain B 133–363（231 aa）
Not recorded No recorded non-water small molecule Experimental method not declared
NMR measurement conditions pH 6.5；308 K；Pressure ambient
NMR sample composition 0.5 mM [U-13C; U-15N; U-2H] entity, 1 mM EDTA, 50 mM sodium chloride, 1 mM DTT, 20 mM sodium phosphate, 95% H2O/5% D2O | 95% H2O/5% D2O
Resolution not provided
2M8N HIV-1 capsid monomer structure Deposited 2013-05-24 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 133–363（231 aa）
Not recorded No recorded non-water small molecule Experimental method not declared
NMR measurement conditions pH 6.5；308 K；Pressure ambient
NMR sample composition 0.5 mM [U-13C; U-15N; U-2H] entity, 1 mM EDTA, 50 mM sodium chloride, 1 mM DTT, 20 mM sodium phosphate, 95% H2O/5% D2O | 95% H2O/5% D2O
Resolution not provided
2M8P The structure of the W184AM185A mutant of the HIV-1 capsid protein Deposited 2013-05-24 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 133–363（231 aa）
Mutation：W184A, M185A No recorded non-water small molecule Experimental method not declared
NMR measurement conditions pH 6.5；308 K；Pressure ambient
NMR sample composition 0.5 mM [U-13C; U-15N; U-2H] entity, 1 mM EDTA, 50 mM sodium chloride, 1 mM DTT, 20 mM sodium phosphate, 95% H2O/5% D2O | 95% H2O/5% D2O
Resolution not provided
2ONT A swapped dimer of the HIV-1 capsid C-terminal domain Deposited 2007-01-24 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 277–352（76 aa） Fragment：capsid C-terminal domain, residues 278-353
Mutation：deletion of Ala177 No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.75；277 K；Reservoir: 0.1 M Sodium phosphate pH 6.75, 28% v/v PEG 1500, 15% v/v glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.40 Å R-free 0.294
2PWM Crystal Structure of HIV-1 CA146 A92E real cell Deposited 2007-05-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 133–278（146 aa） Fragment：N-Terminal Domain
Chain B 133–278（146 aa） Fragment：N-Terminal Domain
Mutation：A92E Mutation：A92E CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；294 K；24% PEG 4500, 0.60 M MgCl2, and 100 mM Tris-HCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Resolution 1.90 Å R-free 0.270
2PWM Crystal Structure of HIV-1 CA146 A92E real cell Deposited 2007-05-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 133–278（146 aa） Fragment：N-Terminal Domain
Chain D 133–278（146 aa） Fragment：N-Terminal Domain
Mutation：A92E Mutation：A92E CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；294 K；24% PEG 4500, 0.60 M MgCl2, and 100 mM Tris-HCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Resolution 1.90 Å R-free 0.270
2PWM Crystal Structure of HIV-1 CA146 A92E real cell Deposited 2007-05-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain E 133–278（146 aa） Fragment：N-Terminal Domain
Chain F 133–278（146 aa） Fragment：N-Terminal Domain
Mutation：A92E Mutation：A92E CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；294 K；24% PEG 4500, 0.60 M MgCl2, and 100 mM Tris-HCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Resolution 1.90 Å R-free 0.270
2PWM Crystal Structure of HIV-1 CA146 A92E real cell Deposited 2007-05-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain G 133–278（146 aa） Fragment：N-Terminal Domain
Chain H 133–278（146 aa） Fragment：N-Terminal Domain
Mutation：A92E Mutation：A92E CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；294 K；24% PEG 4500, 0.60 M MgCl2, and 100 mM Tris-HCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Resolution 1.90 Å R-free 0.270
2PWO Crystal Structure of HIV-1 CA146 A92E Psuedo Cell Deposited 2007-05-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 133–278（146 aa） Fragment：N-Terminal Domain
Chain B 133–278（146 aa） Fragment：N-Terminal Domain
Mutation：A92E Mutation：A92E CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；294 K；24% PEG 4500, 0.60 M MgCl2, 100 mM Tris-HCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Resolution 1.45 Å R-free 0.216
2PWO Crystal Structure of HIV-1 CA146 A92E Psuedo Cell Deposited 2007-05-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 133–278（146 aa） Fragment：N-Terminal Domain
Chain D 133–278（146 aa） Fragment：N-Terminal Domain
Mutation：A92E Mutation：A92E CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；294 K；24% PEG 4500, 0.60 M MgCl2, 100 mM Tris-HCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Resolution 1.45 Å R-free 0.216
2PXR Crystal Structure of HIV-1 CA146 in the Presence of CAP-1 Deposited 2007-05-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 133–278（146 aa） Fragment：N-Terminal Domain
Not recorded CL CHLORIDE ION × 1 ZN ZINC ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；286 K；100 mM Tris pH, 5% PEG 8000, 20% PEG 300, 10% glycerol, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 286K
Resolution 1.50 Å R-free 0.221
2PXR Crystal Structure of HIV-1 CA146 in the Presence of CAP-1 Deposited 2007-05-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 133–278（146 aa） Fragment：N-Terminal Domain
Not recorded CL CHLORIDE ION × 2 ZN ZINC ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；286 K；100 mM Tris pH, 5% PEG 8000, 20% PEG 300, 10% glycerol, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 286K
Resolution 1.50 Å R-free 0.221
2PXR Crystal Structure of HIV-1 CA146 in the Presence of CAP-1 Deposited 2007-05-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 133–278（146 aa） Fragment：N-Terminal Domain
Not recorded CL CHLORIDE ION × 2 ZN ZINC ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；286 K；100 mM Tris pH, 5% PEG 8000, 20% PEG 300, 10% glycerol, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 286K
Resolution 1.50 Å R-free 0.221
2XV6 Crystal structure of the HIV-1 capsid protein C-terminal domain (146- 220) in complex with a camelid VHH. Deposited 2010-10-22 Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 278–352（75 aa） Fragment：C-TERMINAL DOMAIN, RESIDUES 278-352
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions 30% PEG 4000
Resolution 1.89 Å R-free 0.195
2XV6 Crystal structure of the HIV-1 capsid protein C-terminal domain (146- 220) in complex with a camelid VHH. Deposited 2010-10-22 Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 278–352（75 aa） Fragment：C-TERMINAL DOMAIN, RESIDUES 278-352
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions 30% PEG 4000
Resolution 1.89 Å R-free 0.195
2XXM Crystal structure of the HIV-1 capsid protein C-terminal domain in complex with a camelid VHH and the CAI peptide. Deposited 2010-11-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric
Chain A 278–352（75 aa） Fragment：C-TERMINAL DOMAIN, RESIDUES 278-352
Not recorded ACT ACETATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions 30% PEG4000, 200MM AMMONIUM ACETATE, 100MM SODIUM ACETATE PH 4.6
Resolution 1.65 Å R-free 0.217
3AV9 Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site Deposited 2011-03-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1197–1359（163 aa） Fragment：CCD domain (UNP RESIDUES 1197-1359)
Chain B 1197–1359（163 aa） Fragment：CCD domain (UNP RESIDUES 1197-1359)
Mutation：C56S, F139D, F185H Mutation：C56S, F139D, F185H SO4 SULFATE ION × 8 ACY ACETIC ACID × 4 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；40mM Tris pH 8.0, 250mM NaCl, 30mM MgCl2, 5mM DTT, 1.6-2.0M ammonium sulfate, 100mM sodium acetate buffer pH 5.0-5.5, vapor diffusion, sitting drop, temperature 293K
Resolution 1.70 Å R-free 0.202
3AVA Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site Deposited 2011-03-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1197–1359（163 aa） Fragment：CCD domain (UNP RESIDUES 1197-1359)
Chain B 1197–1359（163 aa） Fragment：CCD domain (UNP RESIDUES 1197-1359)
Mutation：C56S, F139D, F185H Mutation：C56S, F139D, F185H SO4 SULFATE ION × 8 CL CHLORIDE ION × 1 ACY ACETIC ACID × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；40mM Tris pH 8.0, 250mM NaCl, 30mM MgCl2, 5mM DTT, 1.6-2.0M ammonium sulfate, 100mM sodium acetate buffer pH 5.0-5.5, vapor diffusion, sitting drop, temperature 293K
Resolution 1.70 Å R-free 0.200
3AVB Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site Deposited 2011-03-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1197–1359（163 aa） Fragment：CCD domain (UNP RESIDUES 1197-1359)
Chain B 1197–1359（163 aa） Fragment：CCD domain (UNP RESIDUES 1197-1359)
Mutation：C56S, F139D, F185H Mutation：C56S, F139D, F185H SO4 SULFATE ION × 8 CL CHLORIDE ION × 3 ACY ACETIC ACID × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；40mM Tris pH 8.0, 250mM NaCl, 30mM MgCl2, 5mM DTT, 2.0M ammonium sulfate, 100mM sodium acetate buffer pH 5.0-5.5, vapor diffusion, sitting drop, temperature 293K
Resolution 1.85 Å R-free 0.194
3AVC Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site Deposited 2011-03-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1197–1359（163 aa） Fragment：CCD domain (UNP RESIDUES 1197-1359)
Chain B 1197–1359（163 aa） Fragment：CCD domain (UNP RESIDUES 1197-1359)
Mutation：C56S, F139D, F185H Mutation：C56S, F139D, F185H SO4 SULFATE ION × 8 CL CHLORIDE ION × 2 ACY ACETIC ACID × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；40mM Tris pH 8.0, 250mM NaCl, 30mM MgCl2, 5mM DTT, 1.6-2.0M ammonium sulfate, 100mM sodium acetate buffer pH 5.0-5.5, vapor diffusion, sitting drop, temperature 293K
Resolution 1.77 Å R-free 0.196
3AVF Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site Deposited 2011-03-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1197–1356（160 aa） Fragment：CCD domain (UNP RESIDUES 1197-1359)
Chain B 1197–1356（160 aa） Fragment：CCD domain (UNP RESIDUES 1197-1359)
Mutation：C56S, F139D, F185H Mutation：C56S, F139D, F185H SO4 SULFATE ION × 8 CL CHLORIDE ION × 2 ACY ACETIC ACID × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；40mM Tris pH 8.0, 250mM NaCl, 30mM MgCl2, 5mM DTT, 1.6-2.0M ammonium sulfate, 100mM sodium acetate buffer pH 5.0-5.5, vapor diffusion, sitting drop, temperature 293K
Resolution 1.70 Å R-free 0.199
3AVG Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site Deposited 2011-03-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1197–1359（163 aa） Fragment：CCD domain (UNP RESIDUES 1197-1359)
Chain B 1197–1359（163 aa） Fragment：CCD domain (UNP RESIDUES 1197-1359)
Mutation：C56S, F139D, F185H Mutation：C56S, F139D, F185H SO4 SULFATE ION × 8 CL CHLORIDE ION × 2 ACY ACETIC ACID × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；40mM Tris pH 8.0, 250mM NaCl, 30mM MgCl2, 5mM DTT, 1.6-2.0M ammonium sulfate, 100mM sodium acetate buffer pH 5.0-5.5, vapor diffusion, sitting drop, temperature 293K
Resolution 1.70 Å R-free 0.203
3AVH Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site Deposited 2011-03-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1197–1359（163 aa） Fragment：CCD domain (UNP RESIDUES 1197-1359)
Chain B 1197–1359（163 aa） Fragment：CCD domain (UNP RESIDUES 1197-1359)
Mutation：C56S, F139D, F185H Mutation：C56S, F139D, F185H SO4 SULFATE ION × 8 CL CHLORIDE ION × 2 ACY ACETIC ACID × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；40mM Tris pH 8.0, 250mM NaCl, 30mM MgCl2, 5mM DTT, 1.6-2.0M ammonium sulfate, 100mM sodium acetate buffer pH 5.0-5.5, vapor diffusion, sitting drop, temperature 293K
Resolution 1.88 Å R-free 0.200
3AVI Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site Deposited 2011-03-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1197–1359（163 aa） Fragment：CCD domain (UNP RESIDUES 1197-1359)
Chain B 1197–1359（163 aa） Fragment：CCD domain (UNP RESIDUES 1197-1359)
Mutation：C56S, F139D, F185H Mutation：C56S, F139D, F185H SO4 SULFATE ION × 8 CL CHLORIDE ION × 1 ACY ACETIC ACID × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；40mM Tris pH 8.0, 250mM NaCl, 30mM MgCl2, 5mM DTT, 1.6-2.0M ammonium sulfate, 100mM sodium acetate buffer pH 5.0-5.5, vapor diffusion, sitting drop, temperature 293K
Resolution 1.70 Å R-free 0.194
3AVJ Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site Deposited 2011-03-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1197–1359（163 aa） Fragment：CCD domain (UNP RESIDUES 1197-1359)
Chain B 1197–1359（163 aa） Fragment：CCD domain (UNP RESIDUES 1197-1359)
Mutation：C56S, F139D, F185H Mutation：C56S, F139D, F185H SO4 SULFATE ION × 8 CL CHLORIDE ION × 2 ACY ACETIC ACID × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；40mM Tris pH 8.0, 250mM NaCl, 30mM MgCl2, 5mM DTT, 1.6-2.0M ammonium sulfate, 100mM sodium acetate buffer pH 5.0-5.5, vapor diffusion, sitting drop, temperature 293K
Resolution 1.70 Å R-free 0.198
3AVK Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site Deposited 2011-03-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1197–1359（163 aa） Fragment：CCD domain (UNP RESIDUES 1197-1359)
Chain B 1197–1359（163 aa） Fragment：CCD domain (UNP RESIDUES 1197-1359)
Mutation：C56S, F139D, F185H Mutation：C56S, F139D, F185H SO4 SULFATE ION × 8 ACY ACETIC ACID × 2 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；40mM Tris pH 8.0, 250mM NaCl, 30mM MgCl2, 5mM DTT, 1.6-2.0M ammonium sulfate, 100mM sodium acetate buffer pH 5.0-5.5, vapor diffusion, sitting drop, temperature 293K, VAPOR DIFFUSION, SITTING DROP
Resolution 1.75 Å R-free 0.199
3AVL Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site Deposited 2011-03-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1197–1359（163 aa） Fragment：CCD domain (UNP RESIDUES 1197-1359)
Chain B 1197–1359（163 aa） Fragment：CCD domain (UNP RESIDUES 1197-1359)
Mutation：C56S, F139D, F185H Mutation：C56S, F139D, F185H SO4 SULFATE ION × 8 CL CHLORIDE ION × 2 ACY ACETIC ACID × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；40mM Tris pH 8.0, 250mM NaCl, 30mM MgCl2, 5mM DTT, 1.6-2.0M ammonium sulfate, 100mM sodium acetate buffer pH 5.0-5.5, vapor diffusion, sitting drop, temperature 293K
Resolution 1.88 Å R-free 0.194
3AVM Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site Deposited 2011-03-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1197–1359（163 aa） Fragment：CCD domain (UNP RESIDUES 1197-1359)
Chain B 1197–1359（163 aa） Fragment：CCD domain (UNP RESIDUES 1197-1359)
Mutation：C56S, F139D, F185H Mutation：C56S, F139D, F185H SO4 SULFATE ION × 8 CL CHLORIDE ION × 2 ACY ACETIC ACID × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；40mM Tris pH 8.0, 250mM NaCl, 30mM MgCl2, 5mM DTT, 1.6-2.0M ammonium sulfate, 100mM sodium acetate buffer pH 5.0-5.5, vapor diffusion, sitting drop, temperature 293K
Resolution 1.88 Å R-free 0.197
3AVN Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site Deposited 2011-03-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1197–1359（163 aa） Fragment：CCD domain (UNP RESIDUES 1197-1359)
Chain B 1197–1359（163 aa） Fragment：CCD domain (UNP RESIDUES 1197-1359)
Mutation：C56S, F139D, F185H Mutation：C56S, F139D, F185H SO4 SULFATE ION × 8 CL CHLORIDE ION × 2 ACY ACETIC ACID × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；40mM Tris pH 8.0, 250mM NaCl, 30mM MgCl2, 5mM DTT, 1.6-2.0M ammonium sulfate, 100mM sodium acetate buffer pH 5.0-5.5, vapor diffusion, sitting drop, temperature 293K
Resolution 2.10 Å R-free 0.205
3DIK Pseudo-atomic model of the HIV-1 CA hexameric lattice Deposited 2008-06-20 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 133–351（219 aa）
Not recorded No recorded non-water small molecule ELECTRON CRYSTALLOGRAPHY
cryo-EM buffer 17.5%(w/v) PEG 20,000, 50mM Na Cacodylate, 100mM Calcium Acetate；pH 6.5；17.5%(w/v) PEG 20,000, 50mM Na Cacodylate, 100mM Calcium Acetate
cryo-EM vitrification conditions Cryogen ETHANE；Washed with 0.1M KCl, blotted briefly, and plunged into liquid ethane
Resolution 9.00 Å
3H47 X-ray Structure of Hexameric HIV-1 CA Deposited 2009-04-18 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric
Chain A 133–363（231 aa） Fragment：UNP residues 133-363
Mutation：A14C,E45C,W184A,M185A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；10-12% PEG 8,000, 100 mM sodium malonate, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 1.90 Å R-free 0.270
3H4E X-ray Structure of Hexameric HIV-1 CA Deposited 2009-04-19 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric
Chain A 133–363（231 aa） Fragment：UNP residues 133-363
Chain B 133–363（231 aa） Fragment：UNP residues 133-363
Chain C 133–363（231 aa） Fragment：UNP residues 133-363
Chain D 133–363（231 aa） Fragment：UNP residues 133-363
Chain E 133–363（231 aa） Fragment：UNP residues 133-363
Chain F 133–363（231 aa） Fragment：UNP residues 133-363
Mutation：A14C,E45C,W184A,M185A Mutation：A14C,E45C,W184A,M185A Mutation：A14C,E45C,W184A,M185A Mutation：A14C,E45C,W184A,M185A Mutation：A14C,E45C,W184A,M185A Mutation：A14C,E45C,W184A,M185A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；10-12% PEG 8,000, 100 mM Tris, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.70 Å R-free 0.263
3H4E X-ray Structure of Hexameric HIV-1 CA Deposited 2009-04-19 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric
Chain G 133–363（231 aa） Fragment：UNP residues 133-363
Chain H 133–363（231 aa） Fragment：UNP residues 133-363
Chain I 133–363（231 aa） Fragment：UNP residues 133-363
Chain J 133–363（231 aa） Fragment：UNP residues 133-363
Chain K 133–363（231 aa） Fragment：UNP residues 133-363
Chain L 133–363（231 aa） Fragment：UNP residues 133-363
Mutation：A14C,E45C,W184A,M185A Mutation：A14C,E45C,W184A,M185A Mutation：A14C,E45C,W184A,M185A Mutation：A14C,E45C,W184A,M185A Mutation：A14C,E45C,W184A,M185A Mutation：A14C,E45C,W184A,M185A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；10-12% PEG 8,000, 100 mM Tris, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.70 Å R-free 0.263
3MGE X-ray Structure of Hexameric HIV-1 CA Deposited 2010-04-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric
Chain A 133–363（231 aa） Fragment：UNP residues 133-363
Mutation：A42C, T54C, W184A, M185A EDO 1,2-ETHANEDIOL × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；10% PEG 8,000 2% Tacsimate 100 mM Tris, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.90 Å R-free 0.255
3WNE Cyclic hexapeptide PKIDNG in complex with HIV-1 integrase Deposited 2013-12-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1203–1359（157 aa） Fragment：Catalytic core domain, UNP residue 1203-1359
Chain B 1203–1359（157 aa） Fragment：Catalytic core domain, UNP residue 1203-1359
Mutation：C56S, S123G, T124A, K127R, W131D, F139D, F185H Mutation：C56S, S123G, T124A, K127R, W131D, F139D, F185H CD CADMIUM ION × 4 CL CHLORIDE ION × 2 SO4 SULFATE ION × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；1.8M AMMONIUM SULFATE, 0.15M SODIUM CITRATE, 5mM CADMIUM CHLORIDE , pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.70 Å R-free 0.228
3WNF Cyclic hexapeptide CKIDNC in complex with HIV-1 integrase Deposited 2013-12-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1203–1359（157 aa） Fragment：Catalytic core domain, UNP residue 1203-1359
Chain B 1203–1359（157 aa） Fragment：Catalytic core domain, UNP residue 1203-1359
Mutation：C56S, S123G, T124A, K127R, W131D, F139D, F185H Mutation：C56S, S123G, T124A, K127R, W131D, F139D, F185H CD CADMIUM ION × 4 CL CHLORIDE ION × 2 SO4 SULFATE ION × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；1.8M AMMONIUM SULFATE, 0.15M SODIUM CITRATE, 5MM CADMIUM CHLORIDE, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.45 Å R-free 0.232
3WNG Cyclic hexapeptide PKIDNp in complex with HIV-1 integrase Deposited 2013-12-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1203–1359（157 aa） Fragment：Catalytic core domain, UNP residue 1203-1359
Chain B 1203–1359（157 aa） Fragment：Catalytic core domain, UNP residue 1203-1359
Mutation：C56S, S123G, T124A, K127R, W131D, F139D, F185H Mutation：C56S, S123G, T124A, K127R, W131D, F139D, F185H CD CADMIUM ION × 4 CL CHLORIDE ION × 2 SO4 SULFATE ION × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；1.8M Ammonium Sulfate, 0.15M Sodium Citrate, 5MM Cadmium Chloride, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.75 Å R-free 0.222
3WNH Cyclic hexapeptide PKZDNv in complex with HIV-1 integrase Deposited 2013-12-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1203–1359（157 aa） Fragment：Catalytic core domain, UNP residue 1203-1359
Chain B 1203–1359（157 aa） Fragment：Catalytic core domain, UNP residue 1203-1359
Mutation：C56S, S123G, T124A, K127R, W131D, F139D, F185H Mutation：C56S, S123G, T124A, K127R, W131D, F139D, F185H CD CADMIUM ION × 4 CL CHLORIDE ION × 2 SO4 SULFATE ION × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；1.8M Ammonium Sulfate, 0.15M Sodium Citrate, 5MM Cadmium Chloride, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.50 Å R-free 0.227
4AH9 Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification Deposited 2012-02-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1197–1359（163 aa） Fragment：CATALYTIC CORE DOMAIN, RESIDUES 1197-1359
Chain B 1197–1359（163 aa） Fragment：CATALYTIC CORE DOMAIN, RESIDUES 1197-1359
Mutation：YES Mutation：YES 0MB 1-(3-PHENYL-1,2,4-THIADIAZOL-5-YL)-1,4-DIAZEPANE × 2 SO4 SULFATE ION × 10 EDO 1,2-ETHANEDIOL × 9 CL CHLORIDE ION × 4 GOL GLYCEROL × 2 TAM TRIS(HYDROXYETHYL)AMINOMETHANE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；100 MM SODIUM ACETATE PH 5.0 TO 5.5, 1.2 M TO 1.5 M AMMONIUM SULFATE. THE PROTEIN WAS IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT. FRAGMENTS WERE SOAKED INTO PREFORMED CRYSTALS 24-48 HOURS PRIOR TO DATA COLLECTION.
Resolution 1.70 Å R-free 0.209
4AHR Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification Deposited 2012-02-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1197–1359（163 aa） Fragment：CATALYTIC CORE DOMAIN, RESIDUES 1197-1359
Chain B 1197–1359（163 aa） Fragment：CATALYTIC CORE DOMAIN, RESIDUES 1197-1359
Mutation：YES Mutation：YES SO4 SULFATE ION × 8 ACY ACETIC ACID × 3 GOL GLYCEROL × 2 I2E 3-(1,3-benzodioxol-5-yl)propanoic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；PROTEIN: 5.5MG/ML IN 40MM TRIS BUFFER AT PH 8.0, 250MM NACL, 30MM MGCL2, 5MM DTT. CRYSTALLANT: 100MM SODIUM ACETATE PH 5.0 TO 5.5, 1.2 TO 1.5M AMMONIUM SULFATE AT 20C IN SITTING DROP PLATES. FRAGMENTS WERE SOAKED INTO PREFORMED CRYSTALS 24-48 HOURS PRIOR TO DATA COLLECTION.
Resolution 1.90 Å R-free 0.234
4AHS Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification Deposited 2012-02-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1197–1359（163 aa） Fragment：CATALYTIC CORE DOMAIN, RESIDUES 1197-1359
Chain B 1197–1359（163 aa） Fragment：CATALYTIC CORE DOMAIN, RESIDUES 1197-1359
Mutation：YES Mutation：YES SO4 SULFATE ION × 4 ACT ACETATE ION × 5 EDO 1,2-ETHANEDIOL × 2 GOL GLYCEROL × 1 AKH 1-BENZOFURAN-7-CARBOXYLIC ACID × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；PROTEIN: 5.5MG/ML IN 40MM TRIS BUFFER AT PH 8.0, 250MM NACL, 30MM MGCL2, 5MM DTT. CRYSTALLANT: 100MM SODIUM ACETATE PH 5.0 TO 5.5, 1.2 TO 1.5M AMMONIUM SULFATE AT 20C IN SITTING DROP PLATES. FRAGMENTS WERE SOAKED INTO PREFORMED CRYSTALS 24-48 HOURS PRIOR TO DATA COLLECTION.
Resolution 1.75 Å R-free 0.248
4AHT Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification Deposited 2012-02-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1197–1359（163 aa） Fragment：INTEGRASE, RESIDUES 1197-1359
Chain B 1197–1359（163 aa） Fragment：INTEGRASE, RESIDUES 1197-1359
Mutation：YES Mutation：YES SO4 SULFATE ION × 8 EDO 1,2-ETHANEDIOL × 3 TAM TRIS(HYDROXYETHYL)AMINOMETHANE × 2 Q6T 1,3-benzodioxole-4-carboxylic acid × 2 ACY ACETIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；PROTEIN: 5.5MG/ML IN 40MM TRIS BUFFER AT PH 8.0, 250MM NACL, 30MM MGCL2, 5MM DTT. CRYSTALLANT: 100MM SODIUM ACETATE PH 5.0 TO 5.5, 1.2 TO 1.5M AMMONIUM SULFATE AT 20C IN SITTING DROP PLATES. FRAGMENTS WERE SOAKED INTO PREFORMED CRYSTALS 24-48 HOURS PRIOR TO DATA COLLECTION.
Resolution 1.80 Å R-free 0.198
4AHU Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification Deposited 2012-02-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1197–1359（163 aa） Fragment：INTEGRASE RESIDUES 1197-1359
Chain B 1197–1359（163 aa） Fragment：INTEGRASE RESIDUES 1197-1359
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 CL CHLORIDE ION × 2 GOL GLYCEROL × 4 ICO 1H-INDOLE-3-CARBOXYLIC ACID × 2 ACY ACETIC ACID × 1 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；PROTEIN: 5.5MG/ML IN 40MM TRIS BUFFER AT PH 8.0, 250MM NACL, 30MM MGCL2, 5MM DTT. CRYSTALLANT: 100MM SODIUM ACETATE PH 5.0 TO 5.5, 1.2 TO 1.5M AMMONIUM SULFATE AT 20C IN SITTING DROP PLATES. FRAGMENTS WERE SOAKED INTO PREFORMED CRYSTALS 24-48 HOURS PRIOR TO DATA COLLECTION.
Resolution 1.90 Å R-free 0.198
4AHV Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification Deposited 2012-02-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1197–1359（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 1197-1359
Chain B 1197–1359（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 1197-1359
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 ACY ACETIC ACID × 2 EDO 1,2-ETHANEDIOL × 5 TAM TRIS(HYDROXYETHYL)AMINOMETHANE × 2 Z5P 1-[2-(1H-pyrazol-1-yl)phenyl]methanamine × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；PROTEIN: 5.5MG/ML IN 40 MM TRIS BUFFER AT PH 8.0, 250 MM NACL, 30 MM MGCL2, 5MM DTT. CRYSTALLANT: 100 MM SODIUM ACETATE PH 5.0 TO 5.5, 1.2 TO 1.5 M AMMONIUM SULFATE AT 20C IN SITTING DROP PLATES. FRAGMENTS WERE SOAKED INTO PREFORMED CRYSTALS 24-48 HOURS PRIOR TO DATA COLLECTION.
Resolution 1.80 Å R-free 0.224
4COC HIV-1 capsid C-terminal domain mutant (Y169L) Deposited 2014-01-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 278–363（86 aa） Fragment：C-TERMINAL DOMAIN, RESIDUES 278-363
Mutation：YES SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.5；30% PEG 4000, 0.2 M LISO4, 0.1 M TRIS PH 8.5
Resolution 1.59 Å R-free 0.223
4COC HIV-1 capsid C-terminal domain mutant (Y169L) Deposited 2014-01-28 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 278–363（86 aa） Fragment：C-TERMINAL DOMAIN, RESIDUES 278-363
Mutation：YES No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.5；30% PEG 4000, 0.2 M LISO4, 0.1 M TRIS PH 8.5
Resolution 1.59 Å R-free 0.223
4COC HIV-1 capsid C-terminal domain mutant (Y169L) Deposited 2014-01-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 278–363（86 aa） Fragment：C-TERMINAL DOMAIN, RESIDUES 278-363
Mutation：YES SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.5；30% PEG 4000, 0.2 M LISO4, 0.1 M TRIS PH 8.5
Resolution 1.59 Å R-free 0.223
4COP HIV-1 capsid C-terminal domain mutant (Y169S) Deposited 2014-01-29 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 278–363（86 aa） Fragment：C-TERMINAL DOMAIN, RESIDUES 278-363
Chain B 278–363（86 aa） Fragment：C-TERMINAL DOMAIN, RESIDUES 278-363
Mutation：YES Mutation：YES No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 10.5；1.2 M NAH2PO4, 0.8 M K2HPO4, 0.1 M CAPS PH 10.5 AND 0.2 M LISO4
Resolution 1.85 Å R-free 0.247
4DMN HIV-1 Integrase Catalytical Core Domain Deposited 2012-02-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1197–1359（163 aa）
Not recorded ARS ARSENIC × 2 SO4 SULFATE ION × 2 0L9 (2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](methoxy)ethanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277.5 K；10% PEG 8000, 0.1 M Na Cacodylate, pH 6.5, 0.1 M Ammonium Sulfate, Vapor Diffusion, hanging drop, temperature 277.5K
Resolution 2.45 Å R-free 0.276
4DMN HIV-1 Integrase Catalytical Core Domain Deposited 2012-02-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1197–1359（163 aa）
Not recorded ARS ARSENIC × 4 SO4 SULFATE ION × 4 0L9 (2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](methoxy)ethanoic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277.5 K；10% PEG 8000, 0.1 M Na Cacodylate, pH 6.5, 0.1 M Ammonium Sulfate, Vapor Diffusion, hanging drop, temperature 277.5K
Resolution 2.45 Å R-free 0.276
4E1M Crystal Structure of HIV-1 Integrase with a non-catayltic site inhibitor Deposited 2012-03-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1197–1359（163 aa）
Mutation：F185K Non-standard monomer：Yes (specific site not provided by mmCIF) TQ2 (2S)-tert-butoxy[4-(3,4-dimethylphenyl)-2-methylquinolin-3-yl]ethanoic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；8% PEG 8000, 100mM NaCacodylate, 200mM ammonium sulfate, 5mM DTT, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.90 Å R-free 0.273
4E1N Crystal Structure of HIV-1 Integrase with a non-catayltic site inhibitor Deposited 2012-03-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1197–1359（163 aa）
Mutation：F185K Non-standard monomer：Yes (specific site not provided by mmCIF) TQX (2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；8% PEG 8000, 100mM NaCacodylate, 200mM ammonium sulfate, 5mM DTT, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.00 Å R-free 0.265
4GVM HIV-1 Integrase Catalytic Core Domain A128T Mutant Complexed with Allosteric Inhibitor Deposited 2012-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1197–1359（163 aa） Fragment：UNP residues 1197-1359
Mutation：A128T ARS ARSENIC × 4 LF2 (2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](tert-butoxy)ethanoic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.1 M Na Cacodylate, pH 6.5, 1.4 M Na Acetate, Vapor Diffusion,hanging drop, temperature 293K
Resolution 2.16 Å R-free 0.249
4GW6 HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor Deposited 2012-08-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1197–1359（163 aa） Fragment：UNP residues 1197-1359
Not recorded ARS ARSENIC × 4 LF2 (2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](tert-butoxy)ethanoic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；277.5 K；10% PEG8000, 0.1 M Na Cacodylate, pH 6.5, 0.1 M Ammonium Sulphate, Vapor Diffusion, hanging drop, temperature 277.5K
Resolution 2.65 Å R-free 0.238
4ID1 HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor Deposited 2012-12-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1197–1359（163 aa）
Mutation：F185K Non-standard monomer：Yes (specific site not provided by mmCIF) LF0 (2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid × 2 SO4 SULFATE ION × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277.5 K；10% PEG8000, 0.1 M Na Cacodylate, pH 6.5, 0.1 M Ammonium Sulphate, Vapor Diffusion,hanging drop, temperature 277.5K
Resolution 1.87 Å R-free 0.234
4IPY HIV capsid C-terminal domain Deposited 2013-01-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 278–363（86 aa） Fragment：C-TERMINAL DOMAIN, RESIDUES 278-363
Chain B 278–363（86 aa） Fragment：C-TERMINAL DOMAIN, RESIDUES 278-363
Chain C 278–363（86 aa） Fragment：C-TERMINAL DOMAIN, RESIDUES 278-363
Chain D 278–363（86 aa） Fragment：C-TERMINAL DOMAIN, RESIDUES 278-363
Not recorded EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；reservoir contained 0.2 M magnesium formate dihydrate (pH 7.0) and 20% (w/v) polyethylene glycol 3350, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.64 Å R-free 0.218
4IPY HIV capsid C-terminal domain Deposited 2013-01-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 278–363（86 aa） Fragment：C-TERMINAL DOMAIN, RESIDUES 278-363
Not recorded EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；reservoir contained 0.2 M magnesium formate dihydrate (pH 7.0) and 20% (w/v) polyethylene glycol 3350, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.64 Å R-free 0.218
4IPY HIV capsid C-terminal domain Deposited 2013-01-10 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 278–363（86 aa） Fragment：C-TERMINAL DOMAIN, RESIDUES 278-363
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；reservoir contained 0.2 M magnesium formate dihydrate (pH 7.0) and 20% (w/v) polyethylene glycol 3350, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.64 Å R-free 0.218
4IPY HIV capsid C-terminal domain Deposited 2013-01-10 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 278–363（86 aa） Fragment：C-TERMINAL DOMAIN, RESIDUES 278-363
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；reservoir contained 0.2 M magnesium formate dihydrate (pH 7.0) and 20% (w/v) polyethylene glycol 3350, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.64 Å R-free 0.218
4IPY HIV capsid C-terminal domain Deposited 2013-01-10 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 278–363（86 aa） Fragment：C-TERMINAL DOMAIN, RESIDUES 278-363
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；reservoir contained 0.2 M magnesium formate dihydrate (pH 7.0) and 20% (w/v) polyethylene glycol 3350, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.64 Å R-free 0.218
4JLH HIV-1 Integrase Catalytic Core Domain A128T Mutant Complexed with Allosteric Inhibitor Deposited 2013-03-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1197–1359（163 aa）
Mutation：A128T, F185K Non-standard monomer：Yes (specific site not provided by mmCIF) 0L9 (2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](methoxy)ethanoic acid × 2 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.1 M Na Cacodylate, 1.4 M Na Acetate, pH 6.5, Vapor Diffusion, hanging drop, temperature 293K
Resolution 2.09 Å R-free 0.243
4JMU Crystal structure of HIV matrix residues 1-111 in complex with inhibitor Deposited 2013-03-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–111（111 aa） Fragment：UNP residues 1-111
Not recorded SO4 SULFATE ION × 1 1ML 5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；291 K；22.5% PEG2000MME, 100mM NaOAc pH4.5, 100mM Ammonium sulfate, 7.5% DMSO , VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 2.00 Å R-free 0.257
4LQW Crystal structure of HIV-1 capsid N-terminal domain in complex with NUP358 cyclophilin Deposited 2013-07-19 Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 133–278（146 aa） Fragment：UNP Residues 133-278
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；290 K；23 % v/v PEG 4000, 23 % glycerol, 8.5 % isopropanol, 85 mM HEPES pH 7.5, 20 mM spermine tetrahydrochloride, 100 mM glycine, VAPOR DIFFUSION, SITTING DROP, temperature 290K
Resolution 1.95 Å R-free 0.246
4LQW Crystal structure of HIV-1 capsid N-terminal domain in complex with NUP358 cyclophilin Deposited 2013-07-19 Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 133–278（146 aa） Fragment：UNP Residues 133-278
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；290 K；23 % v/v PEG 4000, 23 % glycerol, 8.5 % isopropanol, 85 mM HEPES pH 7.5, 20 mM spermine tetrahydrochloride, 100 mM glycine, VAPOR DIFFUSION, SITTING DROP, temperature 290K
Resolution 1.95 Å R-free 0.246
4NX4 Re-refinement of CAP-1 HIV-CA complex Deposited 2013-12-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 133–278（146 aa） Fragment：HIV-1 CAPSID (UNP residues 133-278)
Not recorded CL CHLORIDE ION × 1 ZN ZINC ION × 2 JPR 1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；286 K；100 MM TRIS, 5% PEG 8000, 20% PEG 300, 10% GLYCEROL, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 286K
Resolution 1.50 Å R-free 0.191
4O0J HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-tert-butoxy[4-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-2,5-dimethylpyridin-3-yl]ethanoic acid Deposited 2013-12-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1197–1359（163 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) LF8 (2S)-tert-butoxy[4-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-2,5-dimethylpyridin-3-yl]ethanoic acid × 2 SO4 SULFATE ION × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277.5 K；10% PEG8000, 0.1 M Na Cacodylate, pH 6.5, 0.1 M Ammonium Sulphate, Vapor Diffusion,hanging drop, temperature 277.5K
Resolution 2.05 Å R-free 0.232
4O55 HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenylpyridin-3-yl]ethanoic acid Deposited 2013-12-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1197–1359（163 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) LF9 (2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenylpyridin-3-yl]ethanoic acid × 2 SO4 SULFATE ION × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277.5 K；10% PEG8000, 0.1 M Na Cacodylate, pH 6.5, 0.1 M Ammonium Sulphate, Vapor Diffusion,hanging drop, temperature 277.5K
Resolution 2.24 Å R-free 0.259
4O5B HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenylpyridin-3-yl]ethanoic acid Deposited 2013-12-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1197–1359（163 aa）
Mutation：A128T Non-standard monomer：Yes (specific site not provided by mmCIF) LF9 (2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenylpyridin-3-yl]ethanoic acid × 2 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；292 K；0.1 M Na Cacodylate, pH 6.5, 1.4 M Na Acetate, Vapor Diffusion,hanging drop, temperature 292K
Resolution 2.37 Å R-free 0.233
4PHV X-RAY CRYSTAL STRUCTURE OF THE HIV PROTEASE COMPLEX WITH L-700,417, AN INHIBITOR WITH PSEUDO C2 SYMMETRY Deposited 1991-10-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 24–122（99 aa）
Chain B 24–122（99 aa）
Not recorded VAC N,N-BIS(2-HYDROXY-1-INDANYL)-2,6- DIPHENYLMETHYL-4-HYDROXY-1,7-HEPTANDIAMIDE × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.10 Å
4QNB Disulfide stabilized HIV-1 CA hexamer in complex with PHENYL-L-PHENYLALANINAMIDE inhibitor Deposited 2014-06-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric
Chain A 133–363（231 aa）
Mutation：A14C,E45C,W184A,M185A 1B0 N-METHYL-NALPHA-[(2-METHYL-1H-INDOL-3-YL)ACETYL]-N-PHENYL-L-PHENYLALANINAMIDE × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；10% PEG 8,000, 2% Tacsimate, 100 mM Tris, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.00 Å R-free 0.271
4WYM Structural basis of HIV-1 capsid recognition by CPSF6 Deposited 2014-11-17 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 12 PDB declaration: dodecameric
Chain A 133–363（231 aa）
Chain B 133–363（231 aa）
Chain C 133–363（231 aa）
Chain D 133–363（231 aa）
Chain E 133–363（231 aa）
Chain F 133–363（231 aa）
Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；295 K；0.1 M sodium formate, ammonium acetate, tri-sodium citrate, sodium/potassium tartrate, sodium oxamate; 0.1 M sodium HEPES, MOPS; 30% glycerol, PEG 4000
Resolution 2.60 Å R-free 0.259
4WYM Structural basis of HIV-1 capsid recognition by CPSF6 Deposited 2014-11-17 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 11 PDB declaration: undecameric
Chain G 133–363（231 aa）
Chain H 133–363（231 aa）
Chain I 133–363（231 aa）
Chain J 133–363（231 aa）
Chain K 133–363（231 aa）
Chain L 133–363（231 aa）
Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；295 K；0.1 M sodium formate, ammonium acetate, tri-sodium citrate, sodium/potassium tartrate, sodium oxamate; 0.1 M sodium HEPES, MOPS; 30% glycerol, PEG 4000
Resolution 2.60 Å R-free 0.259
5TEO Dimer of HIV-1 Gag CTD-SP1 fragment Deposited 2016-09-22 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 278–377（100 aa）
Chain B 278–377（100 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；290 K；20% PEG 3350, 0.1-0.2M dibasic ammonium phosphate
Resolution 2.05 Å R-free 0.244
5TEO Dimer of HIV-1 Gag CTD-SP1 fragment Deposited 2016-09-22 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 278–377（100 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；290 K；20% PEG 3350, 0.1-0.2M dibasic ammonium phosphate
Resolution 2.05 Å R-free 0.244
5TEO Dimer of HIV-1 Gag CTD-SP1 fragment Deposited 2016-09-22 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 278–377（100 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；290 K；20% PEG 3350, 0.1-0.2M dibasic ammonium phosphate
Resolution 2.05 Å R-free 0.244
6IK9 HIV-1 reverse transcriptase with Q151M/G112S/D113A/Y115F/F116Y/F160L/I159L:DNA:dGTP ternary complex Deposited 2018-10-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: trimeric
Chain B 588–1015（428 aa）
Mutation：C749S, C867S DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；20 mM Bis-Tris-HCl PH 6.0, 30-40 mM di-ammonium hydrogen citrate, 20 mM MgCl2, 3.5-4% PEG 6000, 2.4% sucrose, 4.8% glycerol
Resolution 2.44 Å R-free 0.225
6IK9 HIV-1 reverse transcriptase with Q151M/G112S/D113A/Y115F/F116Y/F160L/I159L:DNA:dGTP ternary complex Deposited 2018-10-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Heteromer；Protein × 2 PDB declaration: trimeric
Chain D 588–1015（428 aa）
Mutation：C749S, C867S DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；20 mM Bis-Tris-HCl PH 6.0, 30-40 mM di-ammonium hydrogen citrate, 20 mM MgCl2, 3.5-4% PEG 6000, 2.4% sucrose, 4.8% glycerol
Resolution 2.44 Å R-free 0.225
6IKA HIV-1 reverse transcriptase with Q151M/G112S/D113A/Y115F/F116Y/F160L/I159L:DNA:entecavir-triphosphate ternary complex Deposited 2018-10-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: trimeric
Chain B 588–1015（428 aa）
Mutation：C749S, C867S ET9 [[(1R,3S,5S)-3-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-methylidene-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphory l] phosphono hydrogen phosphate × 1 GOL GLYCEROL × 2 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；20 mM Bis-Tris-HCl PH 6.0, 30-40 mM di-ammonium hydrogen citrate, 20 mM MgCl2, 3.5-4% PEG 6000, 2.4% sucrose, 4.8% glycerol
Resolution 2.60 Å R-free 0.232
6IKA HIV-1 reverse transcriptase with Q151M/G112S/D113A/Y115F/F116Y/F160L/I159L:DNA:entecavir-triphosphate ternary complex Deposited 2018-10-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Heteromer；Protein × 2 PDB declaration: trimeric
Chain D 588–1015（428 aa）
Mutation：C749S, C867S ET9 [[(1R,3S,5S)-3-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-methylidene-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphory l] phosphono hydrogen phosphate × 1 GOL GLYCEROL × 2 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；20 mM Bis-Tris-HCl PH 6.0, 30-40 mM di-ammonium hydrogen citrate, 20 mM MgCl2, 3.5-4% PEG 6000, 2.4% sucrose, 4.8% glycerol
Resolution 2.60 Å R-free 0.232
6KDJ HIV-1 reverse transcriptase with Q151M/Y115F/F116Y:DNA:lamivudine 5'-triphosphate ternary complex Deposited 2019-07-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: trimeric
Chain B 588–1015（428 aa）
Mutation：C749S, C867S 1RZ Lamivudine Triphosphate × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；BIS-TRIS-HCL, DI-AMMONIUM HYDROGEN CITRATE, MGCL2, PEG 6000, SUCROSE, GLYCEROL
Resolution 2.51 Å R-free 0.230
6KDJ HIV-1 reverse transcriptase with Q151M/Y115F/F116Y:DNA:lamivudine 5'-triphosphate ternary complex Deposited 2019-07-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Heteromer；Protein × 2 PDB declaration: trimeric
Chain D 588–1015（428 aa）
Mutation：C749S, C867S 1RZ Lamivudine Triphosphate × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；BIS-TRIS-HCL, DI-AMMONIUM HYDROGEN CITRATE, MGCL2, PEG 6000, SUCROSE, GLYCEROL
Resolution 2.51 Å R-free 0.230
6KDK HIV-1 reverse transcriptase with Q151M/Y115F/F116Y:DNA:dCTP ternary complex Deposited 2019-07-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: trimeric
Chain B 588–1015（428 aa）
Mutation：C749S, C867S DCP 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；BIS-TRIS-HCL, DI-AMMONIUM HYDROGEN CITRATE, MGCL2, PEG 6000, SUCROSE, GLYCEROL
Resolution 2.56 Å R-free 0.234
6KDK HIV-1 reverse transcriptase with Q151M/Y115F/F116Y:DNA:dCTP ternary complex Deposited 2019-07-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Heteromer；Protein × 2 PDB declaration: trimeric
Chain D 588–1015（428 aa）
Mutation：C749S, C867S DCP 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；BIS-TRIS-HCL, DI-AMMONIUM HYDROGEN CITRATE, MGCL2, PEG 6000, SUCROSE, GLYCEROL
Resolution 2.56 Å R-free 0.234
6KDM HIV-1 reverse transcriptase with Q151M/Y115F/F116Y:DNA:entecavir 5'-triphosphate ternary complex Deposited 2019-07-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: trimeric
Chain B 588–1015（428 aa）
Mutation：C749S, C867S GOL GLYCEROL × 3 MG MAGNESIUM ION × 1 ET9 [[(1R,3S,5S)-3-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-methylidene-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphory l] phosphono hydrogen phosphate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；BIS-TRIS-HCL, DI-AMMONIUM HYDROGEN CITRATE, MGCL2, PEG 6000, SUCROSE, GLYCEROL
Resolution 2.32 Å R-free 0.223
6KDM HIV-1 reverse transcriptase with Q151M/Y115F/F116Y:DNA:entecavir 5'-triphosphate ternary complex Deposited 2019-07-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Heteromer；Protein × 2 PDB declaration: trimeric
Chain D 588–1015（428 aa）
Mutation：C749S, C867S GOL GLYCEROL × 3 MG MAGNESIUM ION × 1 ET9 [[(1R,3S,5S)-3-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-methylidene-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphory l] phosphono hydrogen phosphate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；BIS-TRIS-HCL, DI-AMMONIUM HYDROGEN CITRATE, MGCL2, PEG 6000, SUCROSE, GLYCEROL
Resolution 2.32 Å R-free 0.223
6KDN HIV-1 reverse transcriptase with Q151M/Y115F/F116Y:DNA:dGTP ternary complex Deposited 2019-07-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: trimeric
Chain B 588–1015（428 aa）
Mutation：C749S, C867S MG MAGNESIUM ION × 1 DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；BIS-TRIS-HCL, DI-AMMONIUM HYDROGEN CITRATE, MGCL2, PEG 6000, SUCROSE, GLYCEROL
Resolution 2.30 Å R-free 0.221
6KDN HIV-1 reverse transcriptase with Q151M/Y115F/F116Y:DNA:dGTP ternary complex Deposited 2019-07-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Heteromer；Protein × 2 PDB declaration: trimeric
Chain D 588–1015（428 aa）
Mutation：C749S, C867S MG MAGNESIUM ION × 1 DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；BIS-TRIS-HCL, DI-AMMONIUM HYDROGEN CITRATE, MGCL2, PEG 6000, SUCROSE, GLYCEROL
Resolution 2.30 Å R-free 0.221
6KDO HIV-1 reverse transcriptase with Q151M/Y115F/F116Y/M184V/F160M:DNA:lamivudine 5'-triphosphate ternary complex Deposited 2019-07-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: trimeric
Chain B 588–1015（428 aa）
Mutation：C749S, C867S GOL GLYCEROL × 2 1RZ Lamivudine Triphosphate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；BIS-TRIS-HCL, DI-AMMONIUM HYDROGEN CITRATE, MGCL2, PEG 6000, SUCROSE, GLYCEROL
Resolution 2.57 Å R-free 0.230
6KDO HIV-1 reverse transcriptase with Q151M/Y115F/F116Y/M184V/F160M:DNA:lamivudine 5'-triphosphate ternary complex Deposited 2019-07-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Heteromer；Protein × 2 PDB declaration: trimeric
Chain D 588–1015（428 aa）
Mutation：C749S, C867S GOL GLYCEROL × 2 1RZ Lamivudine Triphosphate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；BIS-TRIS-HCL, DI-AMMONIUM HYDROGEN CITRATE, MGCL2, PEG 6000, SUCROSE, GLYCEROL
Resolution 2.57 Å R-free 0.230
6LMI Crystal structure of HIV-1 integrase catalytic core domain in complex with 2-(tert-butoxy)-2-[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-6-methanesulfonamido-2,3',4',5-tetramethyl-[1,1'-biphenyl]-4-yl]acetic acid Deposited 2019-12-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1197–1359（163 aa）
Mutation：F185K Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 4 PGE TRIETHYLENE GLYCOL × 2 EJ9 (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid × 2 EDO 1,2-ETHANEDIOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293.15 K；0.1M Sodium cacodylate pH6.5, 0.32M Ammonium sulfate, 9% PEG 8000, 5mM DTT
Resolution 2.50 Å R-free 0.244
6LMQ Crystal structure of HIV-1 integrase catalytic core domain in complex with 2-(tert-butoxy)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-methanesulfonamido-2,3',4',5-tetramethyl-[1,1'-biphenyl]-4-yl]acetic acid Deposited 2019-12-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1197–1359（163 aa）
Mutation：F185K Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 4 PGE TRIETHYLENE GLYCOL × 2 940 (2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293.15 K；0.1M Sodium cacodylate pH6.5, 0.206M Ammonium sulfate, 1% PEG 8000, 5mM DTT
Resolution 2.10 Å R-free 0.239
7D83 Crystal structure of HIV-1 integrase catalytic core domain in complex with 2-(tert-butoxy)-2-(2-(3-cyclohexylureido)-3,6-dimethyl-5-(5-methylchroman-6-yl)pyridin-4-yl)acetic acid Deposited 2020-10-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1197–1359（163 aa）
Mutation：F1332K Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 6 GZ9 (2S)-2-[2-(cyclohexylcarbamoylamino)-3,6-dimethyl-5-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；0.1M Sodium cacodylate pH 6.5, 0.2M Ammonium sulfate, 1% PEG 8000, 5mM DTT
Resolution 2.43 Å R-free 0.278
7DBM HIV-1 reverse transcriptase mutant Q151M/Y115F/F116Y/M184V:DNA:dGTP ternary complex Deposited 2020-10-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: trimeric
Chain B 588–1015（428 aa）
Mutation：C749S,C867S DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；BIS-TRIS-HCL, DI-AMMONIUM HYDROGEN CITRATE, MGCL2, PEG 6000, SUCROSE, GLYCEROL
Resolution 2.43 Å R-free 0.224
7DBM HIV-1 reverse transcriptase mutant Q151M/Y115F/F116Y/M184V:DNA:dGTP ternary complex Deposited 2020-10-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Heteromer；Protein × 2 PDB declaration: trimeric
Chain D 588–1015（428 aa）
Mutation：C749S,C867S DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；BIS-TRIS-HCL, DI-AMMONIUM HYDROGEN CITRATE, MGCL2, PEG 6000, SUCROSE, GLYCEROL
Resolution 2.43 Å R-free 0.224
7DBN HIV-1 reverse transcriptase mutant Q151M/Y115F/F116Y/M184V/F160M:DNA:dCTP ternary complex Deposited 2020-10-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: trimeric
Chain B 588–1015（428 aa）
Not recorded DCP 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE × 1 GOL GLYCEROL × 2 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；BIS-TRIS-HCL, DI-AMMONIUM HYDROGEN CITRATE, MGCL2, PEG 6000, SUCROSE, GLYCEROL
Resolution 2.67 Å R-free 0.225
7DBN HIV-1 reverse transcriptase mutant Q151M/Y115F/F116Y/M184V/F160M:DNA:dCTP ternary complex Deposited 2020-10-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Heteromer；Protein × 2 PDB declaration: trimeric
Chain D 588–1015（428 aa）
Not recorded DCP 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE × 1 GOL GLYCEROL × 2 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；BIS-TRIS-HCL, DI-AMMONIUM HYDROGEN CITRATE, MGCL2, PEG 6000, SUCROSE, GLYCEROL
Resolution 2.67 Å R-free 0.225
7WCE Crystal structure of HIV-1 integrase catalytic core domain in complex with (2S)-2-(tert-Butoxy)-2-(10-fluoro-2-(2-hydroxy-4-methylphenyl)-1,4-dimethyl-5-(methylsulfonyl)-5,6-dihydrophenanthridin-3-yl)acetic acid Deposited 2021-12-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1197–1359（163 aa）
Mutation：F1332K Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 2 8Z3 (2S)-2-[10-fluoranyl-1,4-dimethyl-2-(4-methyl-2-oxidanyl-phenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；0.1 M Sodium cacodylate pH 6.5, 0.23 M Ammonium sulfate, 6% PEG 8000, 5 mM DTT
Resolution 1.85 Å R-free 0.214
7ZUD Crystal structure of HIV-1 capsid IP6-CPSF6 complex Deposited 2022-05-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 12 PDB declaration: dodecameric
Chain A 133–363（231 aa）
Not recorded IHP INOSITOL HEXAKISPHOSPHATE × 12 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；0.3M Calcium chloride dihydrate, 0.3 M Magnesium chloride hexahydrate, 0.1 M Tris hydrochloride pH 8.5, 0.1 M Bicine, 20% PEG 4000
Resolution 2.93 Å R-free 0.336
8A1P HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor BI-D Deposited 2022-06-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 1367–1435（69 aa）
Chain A 1197–1359（163 aa）
Chain B 1367–1435（69 aa）
Chain B 1197–1359（163 aa）
Chain C 1367–1435（69 aa）
Chain C 1197–1359（163 aa）
Chain D 1367–1435（69 aa）
Chain D 1197–1359（163 aa）
Not recorded EDO 1,2-ETHANEDIOL × 3 PEG DI(HYDROXYETHYL)ETHER × 5 GOL GLYCEROL × 2 LF0 (2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid × 2 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；291 K；PEG 4000, ethylene glycol, magnesium chloride, calcium chloride, Tris-Bicine
Resolution 1.80 Å R-free 0.209
8A1Q HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor STP0404 (Pirmitegravir) Deposited 2022-06-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 1367–1435（69 aa）
Chain A 1197–1359（163 aa）
Chain B 1367–1435（69 aa）
Chain B 1197–1359（163 aa）
Chain C 1367–1435（69 aa）
Chain C 1197–1359（163 aa）
Chain D 1367–1435（69 aa）
Chain D 1197–1359（163 aa）
Not recorded EDO 1,2-ETHANEDIOL × 15 WBV (2S)-tert-butoxy{4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid × 2 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；294 K；PEG 8000, ethylene glycol, magnesium chloride, calcium chloride, imidazole-MES
Resolution 2.06 Å R-free 0.235
8BUV HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor LEDGIN 3 Deposited 2022-11-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 1367–1435（69 aa）
Chain A 1197–1359（163 aa）
Chain B 1367–1435（69 aa）
Chain B 1197–1359（163 aa）
Chain C 1367–1435（69 aa）
Chain C 1197–1359（163 aa）
Chain D 1367–1435（69 aa）
Chain D 1197–1359（163 aa）
Not recorded MG MAGNESIUM ION × 2 EDO 1,2-ETHANEDIOL × 6 723 (6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)acetic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；294 K；PEG 8000, ethylene glycol, magnesium chloride, calcium chloride, imidazole, MES
Resolution 2.04 Å R-free 0.247
8BV2 Biological and structural analysis of new potent Integrase-LEDGF allosteric HIV-1 inhibitors Deposited 2022-12-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1197–1359（163 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) RWR (2S)-2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid × 2 MG MAGNESIUM ION × 2 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；3 microliters of protein at 5 mg/mL in 50 mM MES pH5.5, 50 mM NaCl, 5 mM DTT mixed with 3 microliters of reservoir solution containing 0.1 M sodium cacodylate pH 6.5, 1.26 M ammonium sulfate.
Resolution 2.00 Å R-free 0.226
8CBR HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor BDM-2 Deposited 2023-01-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 1367–1435（69 aa）
Chain A 1197–1359（163 aa）
Chain B 1367–1435（69 aa）
Chain B 1197–1359（163 aa）
Chain C 1367–1435（69 aa）
Chain C 1197–1359（163 aa）
Chain D 1367–1435（69 aa）
Chain D 1197–1359（163 aa）
Not recorded RWR (2S)-2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid × 2 EDO 1,2-ETHANEDIOL × 14 CL CHLORIDE ION × 1 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；294 K；PEG 8000, ethylene glycol, magnesium chloride, calcium chloride, imidazole, MES
Resolution 1.80 Å R-free 0.211
8CBS HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT871 Deposited 2023-01-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 1367–1435（69 aa）
Chain A 1197–1359（163 aa）
Chain B 1367–1435（69 aa）
Chain B 1197–1359（163 aa）
Chain C 1367–1435（69 aa）
Chain C 1197–1359（163 aa）
Chain D 1367–1435（69 aa）
Chain D 1197–1359（163 aa）
Not recorded EDO 1,2-ETHANEDIOL × 14 CL CHLORIDE ION × 1 U5L (2~{S})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid × 2 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；294 K；PEG 8000, ethylene glycol, magnesium chloride, calcium chloride, imidazole, MES
Resolution 1.70 Å R-free 0.198
8CBT HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT872 Deposited 2023-01-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 1367–1435（69 aa）
Chain A 1197–1359（163 aa）
Chain B 1367–1435（69 aa）
Chain B 1197–1359（163 aa）
Chain C 1367–1435（69 aa）
Chain C 1197–1359（163 aa）
Chain D 1367–1435（69 aa）
Chain D 1197–1359（163 aa）
Not recorded W2Q (2~{S})-2-[3-cyclopropyl-2-(3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid × 2 EDO 1,2-ETHANEDIOL × 5 MG MAGNESIUM ION × 2 PEG DI(HYDROXYETHYL)ETHER × 4 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；294 K；PEG 8000, ethylene glycol, magnesium chloride, calcium chloride, imidazole, MES
Resolution 2.14 Å R-free 0.253
8CBU HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT884 Deposited 2023-01-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 1367–1435（69 aa）
Chain A 1197–1359（163 aa）
Chain B 1367–1435（69 aa）
Chain B 1197–1359（163 aa）
Chain C 1367–1435（69 aa）
Chain C 1197–1359（163 aa）
Chain D 1367–1435（69 aa）
Chain D 1197–1359（163 aa）
Not recorded CL CHLORIDE ION × 1 EDO 1,2-ETHANEDIOL × 7 U60 (2S)-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-cyclopropyloxy-ethanoic acid × 2 MG MAGNESIUM ION × 2 PGE TRIETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；294 K；PEG 8000, ethylene glycol, magnesium chloride, calcium chloride, imidazole, MES
Resolution 2.44 Å R-free 0.254
8CBV HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT916 Deposited 2023-01-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 1367–1435（69 aa）
Chain A 1197–1359（163 aa）
Chain B 1367–1435（69 aa）
Chain B 1197–1359（163 aa）
Chain C 1367–1435（69 aa）
Chain C 1197–1359（163 aa）
Chain D 1367–1435（69 aa）
Chain D 1197–1359（163 aa）
Not recorded EDO 1,2-ETHANEDIOL × 10 PEG DI(HYDROXYETHYL)ETHER × 1 U5S (2~{S})-2-[3-cyclopropyl-2-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid × 2 MG MAGNESIUM ION × 2 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；294 K；PEG 8000, ethylene glycol, magnesium chloride, calcium chloride, imidazole, MES
Resolution 1.82 Å R-free 0.230
8F22 HIV-CA Disulfide linked Hexamer bound to 11l capsid inhibitor. Deposited 2022-11-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric
Chain A 133–356（224 aa）
Chain B 133–356（224 aa）
Chain C 133–356（224 aa）
Chain D 133–356（224 aa）
Chain E 133–356（224 aa）
Chain F 133–356（224 aa）
Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A XBQ Nalpha-{[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]acetyl}-N-(4-methoxyphenyl)-N-methyl-L-phenylalaninamide × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；291.15 K；0.2 M Calcium acetate hydrate, 100 mM sodium cacodylate pH 6.5, 40% w/v PEG300, 0.500 mM 11l, and previous crystal seed solution.
Resolution 2.50 Å R-free 0.347
8F22 HIV-CA Disulfide linked Hexamer bound to 11l capsid inhibitor. Deposited 2022-11-06 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric
Chain G 133–356（224 aa）
Chain H 133–356（224 aa）
Chain I 133–356（224 aa）
Chain J 133–356（224 aa）
Chain K 133–356（224 aa）
Chain L 133–356（224 aa）
Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A Mutation：A14C, E45C, W184A, M185A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；291.15 K；0.2 M Calcium acetate hydrate, 100 mM sodium cacodylate pH 6.5, 40% w/v PEG300, 0.500 mM 11l, and previous crystal seed solution.
Resolution 2.50 Å R-free 0.347
8FN7 Structure of WT HIV-1 intasome bound to Dolutegravir Deposited 2022-12-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 8 PDB declaration: dodecameric
Chain A 1148–1435（288 aa）
Chain B 1148–1435（288 aa）
Chain C 1148–1435（288 aa）
Chain D 1148–1435（288 aa）
Chain G 1148–1435（288 aa）
Chain H 1148–1435（288 aa）
Chain I 1148–1435（288 aa）
Chain J 1148–1435（288 aa）
Not recorded MG MAGNESIUM ION × 4 ZN ZINC ION × 2 DLU (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.80 Å
8FND Structure of E138K HIV-1 intasome with Dolutegravir bound Deposited 2022-12-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 8 PDB declaration: dodecameric
Chain A 1148–1435（288 aa）
Chain B 1148–1435（288 aa）
Chain C 1148–1435（288 aa）
Chain D 1148–1435（288 aa）
Chain G 1148–1435（288 aa）
Chain H 1148–1435（288 aa）
Chain I 1148–1435（288 aa）
Chain J 1148–1435（288 aa）
Mutation：E138K Mutation：E138K Mutation：E138K Mutation：E138K Mutation：E138K Mutation：E138K Mutation：E138K Mutation：E138K MG MAGNESIUM ION × 4 ZN ZINC ION × 2 DLU (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.00 Å
8FNG Structure of G140A HIV-1 intasome with Dolutegravir bound Deposited 2022-12-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 8 PDB declaration: dodecameric
Chain A 1148–1435（288 aa）
Chain B 1148–1435（288 aa）
Chain C 1148–1435（288 aa）
Chain D 1148–1435（288 aa）
Chain G 1148–1435（288 aa）
Chain H 1148–1435（288 aa）
Chain I 1148–1435（288 aa）
Chain J 1148–1435（288 aa）
Mutation：G140A Mutation：G140A Mutation：G140A Mutation：G140A Mutation：G140A Mutation：G140A Mutation：G140A Mutation：G140A MG MAGNESIUM ION × 4 ZN ZINC ION × 2 DLU (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.20 Å
8FNH Structure of Q148K HIV-1 intasome with Dolutegravir bound Deposited 2022-12-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 8 PDB declaration: dodecameric
Chain A 1148–1435（288 aa）
Chain B 1148–1435（288 aa）
Chain C 1148–1435（288 aa）
Chain D 1148–1435（288 aa）
Chain G 1148–1435（288 aa）
Chain H 1148–1435（288 aa）
Chain I 1148–1435（288 aa）
Chain J 1148–1435（288 aa）
Mutation：Q148K Mutation：Q148K Mutation：Q148K Mutation：Q148K Mutation：Q148K Mutation：Q148K Mutation：Q148K Mutation：Q148K MG MAGNESIUM ION × 4 ZN ZINC ION × 2 DLU (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.50 Å
8FNJ Structure of E138K/G140A HIV-1 intasome with Dolutegravir bound Deposited 2022-12-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 8 PDB declaration: 12-meric
Chain A 1148–1435（288 aa）
Chain B 1148–1435（288 aa）
Chain C 1148–1435（288 aa）
Chain D 1148–1435（288 aa）
Chain G 1148–1435（288 aa）
Chain H 1148–1435（288 aa）
Chain I 1148–1435（288 aa）
Chain J 1148–1435（288 aa）
Mutation：E138K,G140A Mutation：E138K,G140A Mutation：E138K,G140A Mutation：E138K,G140A Mutation：E138K,G140A Mutation：E138K,G140A Mutation：E138K,G140A Mutation：E138K,G140A MG MAGNESIUM ION × 4 ZN ZINC ION × 2 DLU (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.40 Å
8FNL Structure of E138K/Q148K HIV-1 intasome with Dolutegravir bound Deposited 2022-12-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 8 PDB declaration: dodecameric
Chain A 1148–1435（288 aa）
Chain B 1148–1435（288 aa）
Chain C 1148–1435（288 aa）
Chain D 1148–1435（288 aa）
Chain G 1148–1435（288 aa）
Chain H 1148–1435（288 aa）
Chain I 1148–1435（288 aa）
Chain J 1148–1435（288 aa）
Mutation：E138K,Q148K Mutation：E138K,Q148K Mutation：E138K,Q148K Mutation：E138K,Q148K Mutation：E138K,Q148K Mutation：E138K,Q148K Mutation：E138K,Q148K Mutation：E138K,Q148K MG MAGNESIUM ION × 4 ZN ZINC ION × 2 DLU (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.80 Å
8FNM Structure of G140A/Q148K HIV-1 intasome with Dolutegravir bound Deposited 2022-12-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 8 PDB declaration: 12-meric
Chain A 1148–1435（288 aa）
Chain B 1148–1435（288 aa）
Chain C 1148–1435（288 aa）
Chain D 1148–1435（288 aa）
Chain G 1148–1435（288 aa）
Chain H 1148–1435（288 aa）
Chain I 1148–1435（288 aa）
Chain J 1148–1435（288 aa）
Mutation：G140A,Q148K Mutation：G140A,Q148K Mutation：G140A,Q148K Mutation：G140A,Q148K Mutation：G140A,Q148K Mutation：G140A,Q148K Mutation：G140A,Q148K Mutation：G140A,Q148K MG MAGNESIUM ION × 4 ZN ZINC ION × 2 DLU (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.80 Å
8FNN Structure of E138K/G140A/Q148K HIV-1 intasome with Dolutegravir bound Deposited 2022-12-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 8 PDB declaration: dodecameric
Chain A 1148–1435（288 aa）
Chain B 1148–1435（288 aa）
Chain C 1148–1435（288 aa）
Chain D 1148–1435（288 aa）
Chain G 1148–1435（288 aa）
Chain H 1148–1435（288 aa）
Chain I 1148–1435（288 aa）
Chain J 1148–1435（288 aa）
Mutation：E138K,G140A,Q148K Mutation：E138K,G140A,Q148K Mutation：E138K,G140A,Q148K Mutation：E138K,G140A,Q148K Mutation：E138K,G140A,Q148K Mutation：E138K,G140A,Q148K Mutation：E138K,G140A,Q148K Mutation：E138K,G140A,Q148K MG MAGNESIUM ION × 4 ZN ZINC ION × 2 DLU (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.70 Å
8FNO Structure of E138K/G140A/Q148R HIV-1 intasome with Dolutegravir bound Deposited 2022-12-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 8 PDB declaration: 12-meric
Chain A 1148–1435（288 aa）
Chain B 1148–1435（288 aa）
Chain C 1148–1435（288 aa）
Chain D 1148–1435（288 aa）
Chain G 1148–1435（288 aa）
Chain H 1148–1435（288 aa）
Chain I 1148–1435（288 aa）
Chain J 1148–1435（288 aa）
Mutation：E138K,G140A,Q148R Mutation：E138K,G140A,Q148R Mutation：E138K,G140A,Q148R Mutation：E138K,G140A,Q148R Mutation：E138K,G140A,Q148R Mutation：E138K,G140A,Q148R Mutation：E138K,G140A,Q148R Mutation：E138K,G140A,Q148R MG MAGNESIUM ION × 4 ZN ZINC ION × 2 DLU (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.46 Å
8FNP Structure of E138K/G140S/Q148H HIV-1 intasome with Dolutegravir bound Deposited 2022-12-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 8 PDB declaration: dodecameric
Chain A 1148–1435（288 aa）
Chain B 1148–1435（288 aa）
Chain C 1148–1435（288 aa）
Chain D 1148–1435（288 aa）
Chain G 1148–1435（288 aa）
Chain H 1148–1435（288 aa）
Chain I 1148–1435（288 aa）
Chain J 1148–1435（288 aa）
Mutation：E138K,G140S,Q148H Mutation：E138K,G140S,Q148H Mutation：E138K,G140S,Q148H Mutation：E138K,G140S,Q148H Mutation：E138K,G140S,Q148H Mutation：E138K,G140S,Q148H Mutation：E138K,G140S,Q148H Mutation：E138K,G140S,Q148H MG MAGNESIUM ION × 4 ZN ZINC ION × 2 DLU (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.20 Å
8FNQ Structure of E138K/G140A/Q148K HIV-1 intasome with 4d bound Deposited 2022-12-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 8 PDB declaration: dodecameric
Chain A 1148–1435（288 aa）
Chain B 1148–1435（288 aa）
Chain C 1148–1435（288 aa）
Chain D 1148–1435（288 aa）
Chain G 1148–1435（288 aa）
Chain H 1148–1435（288 aa）
Chain I 1148–1435（288 aa）
Chain J 1148–1435（288 aa）
Mutation：E138K,G140A,Q148K Mutation：E138K,G140A,Q148K Mutation：E138K,G140A,Q148K Mutation：E138K,G140A,Q148K Mutation：E138K,G140A,Q148K Mutation：E138K,G140A,Q148K Mutation：E138K,G140A,Q148K Mutation：E138K,G140A,Q148K OZ1 4-amino-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-6-(6-hydroxyhexyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide × 2 MG MAGNESIUM ION × 4 ZN ZINC ION × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.80 Å
8T5B HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor EKC-110 Deposited 2023-06-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 1204–1358（155 aa）
Chain B 1204–1358（155 aa）
Chain C 1368–1424（57 aa）
Chain D 1368–1424（57 aa）
Not recorded QD6 (2S)-tert-butoxy{4-(4-chlorophenyl)-2,6-dimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid × 2 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；10% (wt/vol) PEG 8,000, 20% ethylene glycol, 30 mM MgCl2, 30 mM CaCl2, and 0.1 M imidazole-MES (pH 6.5)
Resolution 2.08 Å R-free 0.265
8USY HIV-1 Integrase F185H N222K Complexed with Allosteric Inhibitor BI-D Deposited 2023-10-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1149–1435（287 aa）
Chain B 1149–1435（287 aa）
Mutation：Y15A, F185H, N222K Mutation：Y15A, F185H, N222K LF0 (2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；294.15 K；30% 2-methyl-2,4--pentanediol (MPD), 0.1M sodium citrate pH 5.6
Resolution 4.40 Å R-free 0.339
8V0Z HIV-1 Integrase F185H W131C Complexed with Allosteric Inhibitor BI-D Deposited 2023-11-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1149–1435（287 aa）
Chain B 1149–1435（287 aa）
Mutation：Y15A, F185H, W131C Mutation：Y15A, F185H, W131C LF0 (2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；294.15 K；30% 2-methyl-2,4--pentanediol (MPD), 0.1M sodium citrate pH 5.6
Resolution 4.56 Å R-free 0.334
8V23 Crystal structure of HIV-1 capsid N-terminal domain in the presence of Lenacapavir Deposited 2023-11-21 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 133–278（146 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；290 K；0.17 M Sodium acetate trihydrate, 0.085 M Sodium cacodylate trihydrate pH 6.5, 25.5% w/v Polyethylene glycol 8,000, 15% v/v Glycerol
Resolution 2.00 Å R-free 0.286
8V9C HIV-1 Integrase F185H Complexed with Allosteric Inhibitor GSK1264 Deposited 2023-12-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 1149–1435（287 aa）
Chain B 1149–1435（287 aa）
Mutation：Y15A, F185H Mutation：Y15A, F185H 2SQ (2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-1,2-dihydroisoquinolin-3-yl]ethanoic acid × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；294.15 K；30% 2-methyl-2,4 pentanediol (MPD), 0.1 M sodium citrate pH 5.6 - 6.5
Resolution 4.40 Å R-free 0.341
8V9C HIV-1 Integrase F185H Complexed with Allosteric Inhibitor GSK1264 Deposited 2023-12-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1149–1435（287 aa）
Chain B 1149–1435（287 aa）
Mutation：Y15A, F185H Mutation：Y15A, F185H 2SQ (2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-1,2-dihydroisoquinolin-3-yl]ethanoic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；294.15 K；30% 2-methyl-2,4 pentanediol (MPD), 0.1 M sodium citrate pH 5.6 - 6.5
Resolution 4.40 Å R-free 0.341
8VC0 HIV-1 CA crosslinked pentamer in complex with GS-CA1 Deposited 2023-12-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 5 PDB declaration: pentameric
Chain A 133–363（231 aa）
Chain B 133–363（231 aa）
Chain C 133–363（231 aa）
Chain D 133–363（231 aa）
Chain E 133–363（231 aa）
Mutation：N21C, A22C, W184A, M185A Mutation：N21C, A22C, W184A, M185A Mutation：N21C, A22C, W184A, M185A Mutation：N21C, A22C, W184A, M185A Mutation：N21C, A22C, W184A, M185A A1AAO N-[(1S)-1-{(3M)-3-{4-chloro-3-[(cyclopropanesulfonyl)amino]-1-(2,2-difluoroethyl)-1H-indazol-7-yl}-6-[3-(methanesulfonyl)-3-methylbut-1-yn-1-yl]pyridin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 8000, 0.1 M HEPES, pH 6.8
Resolution 3.46 Å R-free 0.315
8VC0 HIV-1 CA crosslinked pentamer in complex with GS-CA1 Deposited 2023-12-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 5 PDB declaration: pentameric
Chain F 133–363（231 aa）
Chain G 133–363（231 aa）
Chain H 133–363（231 aa）
Chain I 133–363（231 aa）
Chain J 133–363（231 aa）
Mutation：N21C, A22C, W184A, M185A Mutation：N21C, A22C, W184A, M185A Mutation：N21C, A22C, W184A, M185A Mutation：N21C, A22C, W184A, M185A Mutation：N21C, A22C, W184A, M185A A1AAO N-[(1S)-1-{(3M)-3-{4-chloro-3-[(cyclopropanesulfonyl)amino]-1-(2,2-difluoroethyl)-1H-indazol-7-yl}-6-[3-(methanesulfonyl)-3-methylbut-1-yn-1-yl]pyridin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 8000, 0.1 M HEPES, pH 6.8
Resolution 3.46 Å R-free 0.315
8VXV HIV-1 R18L CA hexamer Deposited 2024-02-06 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric
Chain A 133–363（231 aa）
Mutation：R18L No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 8；50 mM Tris, pH 8, 1 M NaCl, 5 mM 2-mercaptoethanol
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.70 Å
8VXV HIV-1 R18L CA hexamer Deposited 2024-02-06 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 133–363（231 aa）
Mutation：R18L No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 8；50 mM Tris, pH 8, 1 M NaCl, 5 mM 2-mercaptoethanol
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.70 Å
8VXV HIV-1 R18L CA hexamer Deposited 2024-02-06 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 133–363（231 aa）
Mutation：R18L No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 8；50 mM Tris, pH 8, 1 M NaCl, 5 mM 2-mercaptoethanol
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.70 Å
8VXW HIV-1 R18L CA pentamer from capsid-like particles assembled in 1 M NaCl Deposited 2024-02-06 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 5 PDB declaration: pentameric
Chain A 133–363（231 aa）
Chain B 133–363（231 aa）
Chain C 133–363（231 aa）
Chain D 133–363（231 aa）
Chain E 133–363（231 aa）
Mutation：R18L Mutation：R18L Mutation：R18L Mutation：R18L Mutation：R18L No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 8；50 mM Tris, pH 8, 1 M NaCl, 5 mM 2-mercaptoethanol
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 4.40 Å
8X1Z HIV-1 reverse transcriptase mutant Q151M/Y115F/F116Y:DNA:E-CFCP-TP ternary complex Deposited 2023-11-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: trimeric
Chain B 588–1015（428 aa）
Mutation：C162S, C280S GOL GLYCEROL × 2 MG MAGNESIUM ION × 1 XTE E-CFCP-triphosphate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；bis-tris-HCl, di-ammonium hydrogen citrate, MgCl2, PEG6000, sucrose, glycerol
Resolution 2.62 Å R-free 0.223
8X1Z HIV-1 reverse transcriptase mutant Q151M/Y115F/F116Y:DNA:E-CFCP-TP ternary complex Deposited 2023-11-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Heteromer；Protein × 2 PDB declaration: trimeric
Chain D 588–1015（428 aa）
Mutation：C162S, C280S GOL GLYCEROL × 3 MG MAGNESIUM ION × 1 XTE E-CFCP-triphosphate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；bis-tris-HCl, di-ammonium hydrogen citrate, MgCl2, PEG6000, sucrose, glycerol
Resolution 2.62 Å R-free 0.223
8X20 HIV-1 reverse transcriptase mutant Q151M/Y115F/F116Y/L74V:DNA:E-CFCP-TP ternary complex Deposited 2023-11-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: trimeric
Chain B 588–1015（428 aa）
Mutation：C162S, C280S XTE E-CFCP-triphosphate × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；bis-tris-HCl, di-ammonium hydrogen citrate, MgCl2, PEG6000, sucrose, glycerol
Resolution 2.70 Å R-free 0.231
8X20 HIV-1 reverse transcriptase mutant Q151M/Y115F/F116Y/L74V:DNA:E-CFCP-TP ternary complex Deposited 2023-11-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Heteromer；Protein × 2 PDB declaration: trimeric
Chain D 588–1015（428 aa）
Mutation：C162S, C280S XTE E-CFCP-triphosphate × 1 GOL GLYCEROL × 3 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；bis-tris-HCl, di-ammonium hydrogen citrate, MgCl2, PEG6000, sucrose, glycerol
Resolution 2.70 Å R-free 0.231
8X21 HIV-1 reverse transcriptase mutant Q151M/Y115F/F116Y/L74V:DNA:ETV-TP ternary complex Deposited 2023-11-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: trimeric
Chain B 588–1015（428 aa）
Mutation：C162S, C280S ET9 [[(1R,3S,5S)-3-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-methylidene-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphory l] phosphono hydrogen phosphate × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；bis-tris-HCl, di-ammonium hydrogen citrate, MgCl2, PEG6000, sucrose, glycerol
Resolution 2.33 Å R-free 0.218
8X21 HIV-1 reverse transcriptase mutant Q151M/Y115F/F116Y/L74V:DNA:ETV-TP ternary complex Deposited 2023-11-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Heteromer；Protein × 2 PDB declaration: trimeric
Chain D 588–1015（428 aa）
Mutation：C162S, C280S ET9 [[(1R,3S,5S)-3-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-methylidene-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphory l] phosphono hydrogen phosphate × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；bis-tris-HCl, di-ammonium hydrogen citrate, MgCl2, PEG6000, sucrose, glycerol
Resolution 2.33 Å R-free 0.218
8X22 HIV-1 reverse transcriptase mutant Q151M/Y115F/F116Y/L74V:DNA:dGTP ternary complex Deposited 2023-11-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: trimeric
Chain B 588–1015（428 aa）
Mutation：C162S, C280S DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；bis-tris-HCl, di-ammonium hydrogen citrate, MgCl2, PEG6000, sucrose, glycerol
Resolution 2.31 Å R-free 0.219
8X22 HIV-1 reverse transcriptase mutant Q151M/Y115F/F116Y/L74V:DNA:dGTP ternary complex Deposited 2023-11-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Heteromer；Protein × 2 PDB declaration: trimeric
Chain D 588–1015（428 aa）
Mutation：C162S, C280S DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；bis-tris-HCl, di-ammonium hydrogen citrate, MgCl2, PEG6000, sucrose, glycerol
Resolution 2.31 Å R-free 0.219
8ZH4 HIV-1 integrase core domain in complex with compound 5 Deposited 2024-05-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1197–1359（163 aa）
Mutation：F185H Non-standard monomer：Yes (specific site not provided by mmCIF) PG4 TETRAETHYLENE GLYCOL × 2 A1L1V (2~{S})-2-(4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl)-2-[(2-methylpropan-2-yl)oxy]ethanoic acid × 2 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.1M sodium cacodylate, 0.2M ammonium sulfate, 7% (w/v) PEG 8000, 5mM DTT, soaking the crystal with 1mM compound 5
Resolution 1.82 Å R-free 0.220
8ZHA HIV-1 integrase core domain in complex with compound 15 Deposited 2024-05-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1197–1359（163 aa）
Mutation：F185H Non-standard monomer：Yes (specific site not provided by mmCIF) PG4 TETRAETHYLENE GLYCOL × 2 A1L1W (2~{S})-2-[7-(cycloheptylcarbamoyl)-4',5-dimethyl-spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid × 2 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；0.1M sodium cacodylate, 0.2M ammonium sulfate, 7% (w/v) PEG 8000, 5mM DTT, soaking the crystal with 1mM compound 15
Resolution 1.95 Å R-free 0.211
9BW9 Tetrameric Complex of full-length HIV-1 integrase protein bound to the integrase binding domain of LEDGF/p75 Deposited 2024-05-21 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric
Chain A 1148–1435（288 aa）
Chain B 1148–1435（288 aa）
Chain C 1148–1435（288 aa）
Chain D 1148–1435（288 aa）
Not recorded No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 7.6
cryo-EM vitrification conditions Cryogen ETHANE；Cryo-EM grids were prepared by freezing using a manual plunger in cold room at 4C
Resolution 4.10 Å
9C29 Hexadecamer of NL4-3 WT HIV-1 intasome Deposited 2024-05-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 16 PDB declaration: 20-meric
Chain A 1148–1435（288 aa）
Chain B 1148–1435（288 aa）
Chain C 1148–1435（288 aa）
Chain D 1148–1435（288 aa）
Chain E 1148–1435（288 aa）
Chain F 1148–1435（288 aa）
Chain G 1148–1435（288 aa）
Chain H 1148–1435（288 aa）
Chain I 1148–1435（288 aa）
Chain J 1148–1435（288 aa）
Chain K 1148–1435（288 aa）
Chain L 1148–1435（288 aa）
Chain M 1148–1435（288 aa）
Chain N 1148–1435（288 aa）
Chain O 1148–1435（288 aa）
Chain P 1148–1435（288 aa）
Not recorded MG MAGNESIUM ION × 4 ELECTRON MICROSCOPY
cryo-EM buffer pH 6.2
cryo-EM vitrification conditions Cryogen ETHANE；Cryo-EM grids were prepared by freezing using a manual plunger in cold room at 4C
Resolution 8.00 Å
9C9M HIV-1 intasome core bound with DTG Deposited 2024-06-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 8 PDB declaration: 12-meric
Chain A 1148–1435（288 aa）
Chain B 1148–1435（288 aa）
Chain C 1148–1435（288 aa）
Chain D 1332–1435（104 aa）
Chain I 1148–1435（288 aa）
Chain K 1148–1435（288 aa）
Chain L 1148–1435（288 aa）
Chain M 1332–1435（104 aa）
Not recorded MG MAGNESIUM ION × 4 ZN ZINC ION × 2 DLU (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 6.2
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.01 Å
9EK1 HIV-1 mature WT matrix protein p17 lattice Deposited 2024-11-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 39 PDB declaration: 39-meric
Chain A 2–116（115 aa）
Chain B 2–116（115 aa）
Chain C 2–116（115 aa）
Chain D 2–116（115 aa）
Chain E 2–116（115 aa）
Chain F 2–116（115 aa）
Chain G 2–116（115 aa）
Chain H 2–116（115 aa）
Chain I 2–116（115 aa）
Chain J 2–116（115 aa）
Chain K 2–116（115 aa）
Chain L 2–116（115 aa）
Chain M 2–116（115 aa）
Chain N 2–116（115 aa）
Chain O 2–116（115 aa）
Chain P 2–116（115 aa）
Chain Q 2–116（115 aa）
Chain R 2–116（115 aa）
Chain S 2–116（115 aa）
Chain T 2–116（115 aa）
Chain U 2–116（115 aa）
Chain V 2–116（115 aa）
Chain W 2–116（115 aa）
Chain X 2–116（115 aa）
Chain Y 2–116（115 aa）
Chain Z 2–116（115 aa）
Chain a 2–116（115 aa）
Chain b 2–116（115 aa）
Chain c 2–116（115 aa）
Chain d 2–116（115 aa）
Chain e 2–116（115 aa）
Chain f 2–116（115 aa）
Chain g 2–116（115 aa）
Chain h 2–116（115 aa）
Chain i 2–116（115 aa）
Chain j 2–116（115 aa）
Chain k 2–116（115 aa）
Chain l 2–116（115 aa）
Chain m 2–116（115 aa）
Not recorded MYR MYRISTIC ACID × 39 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.4
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 7.30 Å
9EK2 HIV-1 immature L20K/E73K/A82T matrix protein p17 lattice Deposited 2024-11-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 39 PDB declaration: 39-meric
Chain A 2–116（115 aa）
Chain B 2–116（115 aa）
Chain C 2–116（115 aa）
Chain D 2–116（115 aa）
Chain E 2–116（115 aa）
Chain F 2–116（115 aa）
Chain G 2–116（115 aa）
Chain H 2–116（115 aa）
Chain I 2–116（115 aa）
Chain J 2–116（115 aa）
Chain K 2–116（115 aa）
Chain L 2–116（115 aa）
Chain M 2–116（115 aa）
Chain N 2–116（115 aa）
Chain O 2–116（115 aa）
Chain P 2–116（115 aa）
Chain Q 2–116（115 aa）
Chain R 2–116（115 aa）
Chain S 2–116（115 aa）
Chain T 2–116（115 aa）
Chain U 2–116（115 aa）
Chain V 2–116（115 aa）
Chain W 2–116（115 aa）
Chain X 2–116（115 aa）
Chain Y 2–116（115 aa）
Chain Z 2–116（115 aa）
Chain a 2–116（115 aa）
Chain b 2–116（115 aa）
Chain c 2–116（115 aa）
Chain d 2–116（115 aa）
Chain e 2–116（115 aa）
Chain f 2–116（115 aa）
Chain g 2–116（115 aa）
Chain h 2–116（115 aa）
Chain i 2–116（115 aa）
Chain j 2–116（115 aa）
Chain k 2–116（115 aa）
Chain l 2–116（115 aa）
Chain m 2–116（115 aa）
Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T Mutation：L20K,E73K,A82T MYR MYRISTIC ACID × 39 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.4
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 8.30 Å
9EK3 HIV-1 immature WT matrix protein p17 lattice Deposited 2024-11-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 39 PDB declaration: 39-meric
Chain A 2–116（115 aa）
Chain B 2–116（115 aa）
Chain C 2–116（115 aa）
Chain D 2–116（115 aa）
Chain E 2–116（115 aa）
Chain F 2–116（115 aa）
Chain G 2–116（115 aa）
Chain H 2–116（115 aa）
Chain I 2–116（115 aa）
Chain J 2–116（115 aa）
Chain K 2–116（115 aa）
Chain L 2–116（115 aa）
Chain M 2–116（115 aa）
Chain N 2–116（115 aa）
Chain O 2–116（115 aa）
Chain P 2–116（115 aa）
Chain Q 2–116（115 aa）
Chain R 2–116（115 aa）
Chain S 2–116（115 aa）
Chain T 2–116（115 aa）
Chain U 2–116（115 aa）
Chain V 2–116（115 aa）
Chain W 2–116（115 aa）
Chain X 2–116（115 aa）
Chain Y 2–116（115 aa）
Chain Z 2–116（115 aa）
Chain a 2–116（115 aa）
Chain b 2–116（115 aa）
Chain c 2–116（115 aa）
Chain d 2–116（115 aa）
Chain e 2–116（115 aa）
Chain f 2–116（115 aa）
Chain g 2–116（115 aa）
Chain h 2–116（115 aa）
Chain i 2–116（115 aa）
Chain j 2–116（115 aa）
Chain k 2–116（115 aa）
Chain l 2–116（115 aa）
Chain m 2–116（115 aa）
Not recorded MYR MYRISTIC ACID × 39 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.4
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 8.00 Å
9N0V Crystal structure of the HIV capsid hexamer bound to the small molecule long-acting inhibitor, KFA-027 Deposited 2025-01-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric
Chain A 133–352（220 aa）
Chain B 133–352（220 aa）
Not recorded A1BUL N-[(1S)-1-{(3M)-3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl]-6-[3-(methanesulfonyl)-3-methylbut-1-yn-1-yl]pyridin-2-yl}-2-phenylethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；200 mM NaI, 100 mM Sodium cacodylate pH 6.5, 6% glycerol, 9% PEG 3350
Resolution 2.98 Å R-free 0.309
9N0V Crystal structure of the HIV capsid hexamer bound to the small molecule long-acting inhibitor, KFA-027 Deposited 2025-01-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric
Chain C 133–352（220 aa）
Chain D 133–352（220 aa）
Not recorded A1BUL N-[(1S)-1-{(3M)-3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl]-6-[3-(methanesulfonyl)-3-methylbut-1-yn-1-yl]pyridin-2-yl}-2-phenylethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；200 mM NaI, 100 mM Sodium cacodylate pH 6.5, 6% glycerol, 9% PEG 3350
Resolution 2.98 Å R-free 0.309
9NLP HIV-1 Reverse Transcriptase with New Non-Nucleoside Reverse Transcriptase Inhibitor 12126065 Deposited 2025-03-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 588–1147（560 aa）
Chain B 588–1027（440 aa）
Not recorded A1BYY 4-({5-amino-1-[6-(2-cyanoethyl)naphthalene-1-sulfonyl]-1H-1,2,4-triazol-3-yl}amino)-2-chlorobenzonitrile × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 8；50mM Tris-HCl pH=8, 60mM NaCl
cryo-EM vitrification conditions Cryogen ETHANE；The cryo-EM grids used for single particle collection were Quantifoil R 2/1 300 gold mesh grids with carbon coating. The grids were glow-discharged for 25 s at 25 mA with the chamber pressure set at 0.3 mbar (PELCO easiGlow; Ted Pella). The grids were prepared using the Leica GP2 plunge freezer with its chamber set to 10oC and 95% humidity. Samples of purified HIV-1 RT were diluted to 1mg/mL and 2 molar equivalents of the appropriate compound 12126065 were incubated on a 4oC rotator overnight to combine. A total of 4uL of HIV-1 RT and compound were applied to the backside of the Quantifoil grid and blotted for 4 seconds on the carbon side before plunge frozen in ethane at -181oC.
Resolution 3.53 Å
9ON8 Immature HIV-1 CACTD-SP1 lattice with Maturation inhibitor PF-46396 (R) and Inositol hexakisphosphate (IP6) Deposited 2025-05-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric
Chain G 278–377（100 aa） Fragment：residues 278-377
Chain H 278–377（100 aa） Fragment：residues 278-377
Chain I 278–377（100 aa） Fragment：residues 278-377
Chain J 278–377（100 aa） Fragment：residues 278-377
Chain K 278–377（100 aa） Fragment：residues 278-377
Chain L 278–377（100 aa） Fragment：residues 278-377
Not recorded IHP INOSITOL HEXAKISPHOSPHATE × 1 A1CCY 1-{(2R)-2-(4-tert-butylphenyl)-2-[(2,3-dihydro-1H-inden-2-yl)amino]ethyl}-3-(trifluoromethyl)pyridin-2(1H)-one × 1 SOLID-STATE NMR
NMR measurement conditions pH 8；277 K；Ionic strength (raw mmCIF value) 250；Pressure 1
NMR measurement conditions pH 8；310 K；Ionic strength (raw mmCIF value) 250；Pressure 1
NMR measurement conditions pH 8；306 K；Ionic strength (raw mmCIF value) 250；Pressure 1
NMR measurement conditions pH 8；288 K；Ionic strength (raw mmCIF value) 250；Pressure 1
NMR measurement conditions pH 8；263 K；Ionic strength (raw mmCIF value) 250；Pressure 1
NMR sample composition 400 uM [U-100% 13C; U-100% 15N] HIV-1 capsid C-terminal domain, 360 uM PF-46396 (racemic), 400 uM INOSITOL HEXAKISPHOSPHATE, deuterated protein buffer | deuterated protein buffer
NMR sample composition 400 uM [U-100% 13C; U-100% 15N] HIV-1 capsid C-terminal domain, 360 uM PF-46396 (R), 400 uM INOSITOL HEXAKISPHOSPHATE, protein buffer | protein buffer
NMR sample composition 400 uM [U-100% 13C; U-100% 15N] HIV-1 capsid C-terminal domain, 360 uM PF-46396 (racemic), 400 uM INOSITOL HEXAKISPHOSPHATE, protein buffer | protein buffer
Resolution not provided
9ON9 Immature HIV-1 CACTD-SP1 lattice with Maturation inhibitor PF-46396 (R) and Inositol hexakisphosphate (IP6) Deposited 2025-05-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric
Chain G 278–377（100 aa） Fragment：residues 278-377
Chain H 278–377（100 aa） Fragment：residues 278-377
Chain I 278–377（100 aa） Fragment：residues 278-377
Chain J 278–377（100 aa） Fragment：residues 278-377
Chain K 278–377（100 aa） Fragment：residues 278-377
Chain L 278–377（100 aa） Fragment：residues 278-377
Not recorded A1CCY 1-{(2R)-2-(4-tert-butylphenyl)-2-[(2,3-dihydro-1H-inden-2-yl)amino]ethyl}-3-(trifluoromethyl)pyridin-2(1H)-one × 1 IHP INOSITOL HEXAKISPHOSPHATE × 1 SOLID-STATE NMR
NMR measurement conditions pH 8；277 K；Ionic strength (raw mmCIF value) 250；Pressure 1
NMR measurement conditions pH 8；310 K；Ionic strength (raw mmCIF value) 250；Pressure 1
NMR measurement conditions pH 8；306 K；Ionic strength (raw mmCIF value) 250；Pressure 1
NMR measurement conditions pH 8；288 K；Ionic strength (raw mmCIF value) 250；Pressure 1
NMR measurement conditions pH 8；263 K；Ionic strength (raw mmCIF value) 250；Pressure 1
NMR sample composition 400 uM [U-100% 13C; U-100% 15N] HIV-1 capsid C-terminal domain, 360 uM PF-46396 (racemic), 400 uM INOSITOL HEXAKISPHOSPHATE, protein buffer | protein buffer
NMR sample composition 400 uM [U-100% 13C; U-100% 15N] HIV-1 capsid C-terminal domain, 360 uM PF-46396 (racemic), 400 uM INOSITOL HEXAKISPHOSPHATE, deuterated protein buffer | deuterated protein buffer
NMR sample composition 400 uM [U-100% 13C; U-100% 15N] HIV-1 capsid C-terminal domain, 360 uM PF-46396 (R), 400 uM INOSITOL HEXAKISPHOSPHATE, protein buffer | protein buffer
Resolution not provided
9ONA Immature HIV-1 CACTD-SP1 lattice with Maturation inhibitor PF-46396 (S) and Inositol hexakisphosphate (IP6) Deposited 2025-05-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric
Chain G 278–377（100 aa） Fragment：residues 278-377
Chain H 278–377（100 aa） Fragment：residues 278-377
Chain I 278–377（100 aa） Fragment：residues 278-377
Chain J 278–377（100 aa） Fragment：residues 278-377
Chain K 278–377（100 aa） Fragment：residues 278-377
Chain L 278–377（100 aa） Fragment：residues 278-377
Not recorded IHP INOSITOL HEXAKISPHOSPHATE × 1 A1CCZ 1-{(2S)-2-(4-tert-butylphenyl)-2-[(2,3-dihydro-1H-inden-2-yl)amino]ethyl}-3-(trifluoromethyl)pyridin-2(1H)-one × 1 SOLID-STATE NMR
NMR measurement conditions pH 8；277 K；Ionic strength (raw mmCIF value) 250；Pressure 1
NMR measurement conditions pH 8；310 K；Ionic strength (raw mmCIF value) 250；Pressure 1
NMR measurement conditions pH 8；306 K；Ionic strength (raw mmCIF value) 250；Pressure 1
NMR measurement conditions pH 8；288 K；Ionic strength (raw mmCIF value) 250；Pressure 1
NMR measurement conditions pH 8；263 K；Ionic strength (raw mmCIF value) 250；Pressure 1
NMR sample composition 400 uM [U-100% 13C; U-100% 15N] HIV-1 capsid C-terminal domain, 360 uM PF-46396 (racemic), 400 uM INOSITOL HEXAKISPHOSPHATE, protein buffer | protein buffer
NMR sample composition 400 uM [U-13C; U-15N; U-2H] HIV-1 capsid C-terminal domain, 360 uM PF-46396 (racemic), 400 uM INOSITOL HEXAKISPHOSPHATE, protein buffer | protein buffer
NMR sample composition 400 uM [U-100% 13C; U-100% 15N] HIV-1 capsid C-terminal domain, 360 uM PF-46396 (S), 400 uM INOSITOL HEXAKISPHOSPHATE, protein buffer | protein buffer
Resolution not provided
9ONB Immature HIV-1 CACTD-SP1 lattice with Maturation inhibitor PF-46396 (S) and Inositol hexakisphosphate (IP6) Deposited 2025-05-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric
Chain G 278–377（100 aa） Fragment：residues 278-377
Chain H 278–377（100 aa） Fragment：residues 278-377
Chain I 278–377（100 aa） Fragment：residues 278-377
Chain J 278–377（100 aa） Fragment：residues 278-377
Chain K 278–377（100 aa） Fragment：residues 278-377
Chain L 278–377（100 aa） Fragment：residues 278-377
Not recorded IHP INOSITOL HEXAKISPHOSPHATE × 1 A1CCZ 1-{(2S)-2-(4-tert-butylphenyl)-2-[(2,3-dihydro-1H-inden-2-yl)amino]ethyl}-3-(trifluoromethyl)pyridin-2(1H)-one × 1 SOLID-STATE NMR
NMR measurement conditions pH 8；277 K；Ionic strength (raw mmCIF value) 250；Pressure 1
NMR measurement conditions pH 8；310 K；Ionic strength (raw mmCIF value) 250；Pressure 1
NMR measurement conditions pH 8；306 K；Ionic strength (raw mmCIF value) 250；Pressure 1
NMR measurement conditions pH 8；306 K；Ionic strength (raw mmCIF value) 250；Pressure 1
NMR measurement conditions pH 8；263 K；Ionic strength (raw mmCIF value) 250；Pressure 1
NMR sample composition 400 uM [U-100% 13C; U-100% 15N] HIV-1 CACTD-SP1/PF-46396(racem)/IP6, 360 uM PF-46396 (racemic), 400 uM INOSITOL HEXAKISPHOSPHATE, protein buffer | protein buffer
NMR sample composition 400 uM [U-13C; U-15N; U-2H] HIV-1 CACTD-SP1/PF-46396(racem)/IP6, 360 uM PF-46396 (racemic), 400 uM INOSITOL HEXAKISPHOSPHATE, protein buffer | protein buffer
NMR sample composition 400 uM [U-100% 13C; U-100% 15N] HIV-1 CACTD-SP1/PF-46396(racem)/IP6, 360 uM PF-46396 (S), 400 uM INOSITOL HEXAKISPHOSPHATE, protein buffer | protein buffer
Resolution not provided
9PYX Crystal structure of WT HIV-1 protease (NL4-3) with inhibitor J02-30 Deposited 2025-08-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 489–587（99 aa）
Chain B 489–587（99 aa）
Not recorded A1CM5 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-1-(3,5-difluorophenyl)-4-[(2-ethylbutyl){4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}amino]-3-hydroxybutan-2-yl}carbamate × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；23-24% w/v ammonium sulfate, 0.1 M Bis-Tris-methane-HCl, pH 5.5
Resolution 1.73 Å R-free 0.247
9PZ1 Crystal structure of WT HIV-1 protease (NL4-3) with inhibitor LR4-43 Deposited 2025-08-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 489–587（99 aa）
Chain B 489–587（99 aa）
Not recorded DMS DIMETHYL SULFOXIDE × 1 A1CM6 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-1-(3,5-difluorophenyl)-4-[(2-ethylbutyl){4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}amino]-3-hydroxybutan-2-yl}carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；23-24% w/v ammonium sulfate, 0.1 M Bis-Tris-methane-HCl, pH 5.5
Resolution 1.80 Å R-free 0.253
9Q0T Crystal structure of WT HIV-1 protease (NL4-3) with inhibitor NR05-01 Deposited 2025-08-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 489–587（99 aa）
Chain B 489–587（99 aa）
Not recorded SO4 SULFATE ION × 3 A1CNI (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；23-24% w/v ammonium sulfate, 0.1 M Bis-Tris-methane-HCl, pH 5.5
Resolution 1.87 Å R-free 0.234
9Q13 Crystal Structure of WT HIV-1 Protease (NL4-3) with Inhibitor NR05-04 Deposited 2025-08-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 489–587（99 aa）
Chain B 489–587（99 aa）
Not recorded A1CNJ (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(1R)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；23-24% w/v ammonium sulfate, 0.1 M Bis-Tris-methane-HCl, pH 5.5
Resolution 1.72 Å R-free 0.237
9Q1C Crystal Structure of WT HIV-1 Protease (NL4-3) with Inhibitor LR4-46 Deposited 2025-08-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 489–587（99 aa）
Chain B 489–587（99 aa）
Not recorded A1CNK (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butan-2-yl}carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；23-24% w/v ammonium sulfate, 0.1 M Bis-Tris-methane-HCl, pH 5.5
Resolution 1.94 Å R-free 0.252
9Q1P Crystal Structure of WT HIV-1 Protease (NL4-3) with Inhibitor NR05-03 Deposited 2025-08-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 489–587（99 aa）
Chain B 489–587（99 aa）
Not recorded A1CNO (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-1-(3,5-difluorophenyl)-4-{(2-ethylbutyl)[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl]amino}-3-hydroxybutan-2-yl]carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；23-24% w/v ammonium sulfate, 0.1 M Bis-Tris-methane-HCl, pH 5.5
Resolution 1.87 Å R-free 0.255
9Q3P Crystal Structure of WT HIV-1 Protease (NL4-3) with Inhibitor LR4-45 Deposited 2025-08-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 489–587（99 aa）
Chain B 489–587（99 aa）
Not recorded A1CNY (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butan-2-yl]carbamate × 1 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.90 Å R-free 0.242
9Q3T Crystal Structure of WT HIV-1 Protease (NL4-3) with Inhibitor NR03-92 Deposited 2025-08-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 489–587（99 aa）
Chain B 489–587（99 aa）
Not recorded SO4 SULFATE ION × 1 A1CNZ (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1R)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.87 Å R-free 0.246
9Q50 AK01 integrase inhibitor bound to Wild-type HIV-1 intasome Deposited 2025-08-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 4 PDB declaration: hexameric
Chain A 1148–1435（288 aa）
Chain B 1148–1435（288 aa）
Chain C 1148–1435（288 aa）
Chain D 1148–1435（288 aa）
Not recorded MG MAGNESIUM ION × 2 ZN ZINC ION × 2 A1COF 4-amino-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-5-(hydroxymethyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 6.2
cryo-EM vitrification conditions Cryogen ETHANE；Cryo-EM grids were prepared by freezing using a Vitrobot plunge freezer (Thermo Fisher Scientific) at 20C with 100% humidity
Resolution 2.33 Å
9Q57 XZ440 integrase inhibitor bound to Wild-type HIV-1 intasome Deposited 2025-08-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 4 PDB declaration: hexameric
Chain A 1148–1435（288 aa）
Chain B 1148–1435（288 aa）
Chain C 1148–1435（288 aa）
Chain D 1148–1435（288 aa）
Not recorded MG MAGNESIUM ION × 2 ZN ZINC ION × 2 R7K ~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-5-(hydroxymethyl)-1,4-bis(oxidanyl)-2-oxidanylidene-1,8-naphthyridine-3-carboxamide × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 6.2
cryo-EM vitrification conditions Cryogen ETHANE；Cryo-EM grids were prepared by freezing using a Vitrobot plunge freezer (Thermo Fisher Scientific) at 20C with 100% humidity
Resolution 2.28 Å
9Q5D Crystal Structure of WT HIV-1 Protease (NL4-3) with Inhibitor J02-37 Deposited 2025-08-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 489–587（99 aa）
Chain B 489–587（99 aa）
Not recorded A1COE (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-({4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butan-2-yl]carbamate × 1 PEG DI(HYDROXYETHYL)ETHER × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5
Resolution 1.94 Å R-free 0.243
9RMX CryoEM reconstruction of integrase filament at the lumen of native HIV-1 cores (box size 34.2 nm) Deposited 2025-06-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 44 PDB declaration: 44-meric
Chain A 1148–1435（288 aa）
Chain B 1148–1435（288 aa）
Chain C 1148–1435（288 aa）
Chain D 1148–1435（288 aa）
Chain E 1148–1435（288 aa）
Chain F 1148–1435（288 aa）
Chain G 1148–1435（288 aa）
Chain H 1148–1435（288 aa）
Chain I 1148–1435（288 aa）
Chain J 1148–1435（288 aa）
Chain K 1148–1435（288 aa）
Chain L 1148–1435（288 aa）
Mutation：D64N, D116N Mutation：D64N, D116N Mutation：D64N, D116N Mutation：D64N, D116N Mutation：D64N, D116N Mutation：D64N, D116N Mutation：D64N, D116N Mutation：D64N, D116N Mutation：D64N, D116N Mutation：D64N, D116N Mutation：D64N, D116N Mutation：D64N, D116N ZN ZINC ION × 12 IHP INOSITOL HEXAKISPHOSPHATE × 8 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE-PROPANE
Resolution 4.63 Å

163 other PDB entries and 210 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name POL_HV1N5
Isoform —
PDB entities 2
Chains and sequence ranges Author chain C； PDBConstruct 1–145； UniProt 132–276 Author chain D； PDBConstruct 1–145； UniProt 132–276

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

SAXS profile for 1ak4

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 1ak4
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2. Structure Basics 2. Structure Basics

Entry ID entry_id1ak4
Deposition date deposition_date1997-05-28
Structure title titleHUMAN CYCLOPHILIN A BOUND TO THE AMINO-TERMINAL DOMAIN OF HIV-1 CAPSID
Keywords keywordsCAPSID, HIV-1, CYCLOPHILIN A, ISOMERASE, ROTAMASE COMPLEX (CAPSID PROTEIN-CYCLOSPORIN), Viral protein-isomerase COMPLEX; Viral protein/isomerase
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier29.83 Å
Radius of gyration Rg (electron density) rg_electron29.30 Å
Forward intensity I(0) i076503300.00
Molecular weight molecular_weight67994.0 kDa
Excluded volume excluded_volume84886 ų
Envelope volume envelope_volume108450 ų
Hydration-shell volume shell_volume31879 ų
Envelope diameter envelope_diameter92.4 Å
Shell Rg shell_rg35.70 Å
Envelope Rg envelope_rg28.52 Å
Shape Rg shape_rg29.28 Å
Total Rg total_rg30.01 Å
Total atoms total_atoms5836
Residues n_residues618
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax91.6 Å
Rg (real space) rg_real29.71 Å
Rg uncertainty (real space) rg_real_error0.52 Å
I(0) (real space) i0_real7.6500e+07
I(0) uncertainty (real space) i0_real_error1.0980e+06
Rg (reciprocal space) rg_reciprocal29.76 Å
I(0) (reciprocal space) i0_reciprocal76510000.0000
Solution quality estimate total_estimate0.9083
Solution quality rating solution_quality EXCELLENT a EXCELLENT solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary43.2 Å
Skewness Skewness skewness0.072
Kurtosis Kurtosis kurtosis-0.718
Angular range angular_range— – 0.2650 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha19870000.0000
Real-space data points n_real_points54
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.953; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.944
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

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7. Fold Classification (SCOP + CATH) 8 domains

SCOP 2.08 (4 domains)

Domain ID domain_idd1ak4a_
Class classb — All beta proteins
Fold Fold foldb.62 — Cyclophilin-like
Superfamily Superfamily superfamilyb.62.1 — Cyclophilin-like
Family Family familyb.62.1.1 — Cyclophilin (peptidylprolyl isomerase)
Domain ID domain_idd1ak4b_
Class classb — All beta proteins
Fold Fold foldb.62 — Cyclophilin-like
Superfamily Superfamily superfamilyb.62.1 — Cyclophilin-like
Family Family familyb.62.1.1 — Cyclophilin (peptidylprolyl isomerase)
Domain ID domain_idd1ak4c_
Class classa — All alpha proteins
Fold Fold folda.73 — Retrovirus capsid protein, N-terminal core domain
Superfamily Superfamily superfamilya.73.1 — Retrovirus capsid protein, N-terminal core domain
Family Family familya.73.1.1 — Retrovirus capsid protein, N-terminal core domain
Domain ID domain_idd1ak4d_
Class classa — All alpha proteins
Fold Fold folda.73 — Retrovirus capsid protein, N-terminal core domain
Superfamily Superfamily superfamilya.73.1 — Retrovirus capsid protein, N-terminal core domain
Family Family familya.73.1.1 — Retrovirus capsid protein, N-terminal core domain

CATH v4.4 (4 domains)

Domain ID domain_id1ak4A00
Class class2 — Mainly Beta
Architecture architecture40 — Beta Barrel
Topology topology100 — Cyclophilin
Homologous superfamily homologous superfamily10 — Cyclophilin-like
Domain ID domain_id1ak4B00
Class class2 — Mainly Beta
Architecture architecture40 — Beta Barrel
Topology topology100 — Cyclophilin
Homologous superfamily homologous superfamily10 — Cyclophilin-like
Domain ID domain_id1ak4C00
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology375 — Human Immunodeficiency Virus Type 1 Capsid Protein
Homologous superfamily homologous superfamily10 — Human Immunodeficiency Virus Type 1 Capsid Protein
Domain ID domain_id1ak4D00
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology375 — Human Immunodeficiency Virus Type 1 Capsid Protein
Homologous superfamily homologous superfamily10 — Human Immunodeficiency Virus Type 1 Capsid Protein
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8. Citations (2)

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9. Files and Curves (10)