← Back to search
6puz

Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ446 (compound 4f)

Method: ELECTRON MICROSCOPY Dmax: 100.1 Å Quality: GOOD
▼

1. Protein Identity and Related Structures Protein Identity & Related Structures

Chimeric Sso7d and HIV-1 integrase

Human immunodeficiency virus 1

UniProt P39476

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Insufficient information Homooligomer Protein × 8 DNA 4 PDB declaration: dodecameric（12） Consistent with all polymer counts Chain A； UniProt 1–64 Chain B； UniProt 1–64 Chain C； UniProt 1–64 Chain D； UniProt 1–64 Not recorded viral DNA non-transferred strand × 2 viral DNA transferred strand × 2 MG MAGNESIUM ION × 4 ZN ZINC ION × 4 XXJ 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-[2-(phenylsulfonyl)ethyl]-1,8-naphthyridine-3-carboxamide × 2 ELECTRON MICROSCOPY cryo-EM buffer：pH 6.2 cryo-EM vitrification conditions：Cryogen ETHANE Resolution 2.80 Å R-free 0.535
2 Insufficient information Homooligomer Protein × 4 DNA 2 PDB declaration: hexameric（6） Consistent with all polymer counts Chain A； UniProt 1–64 Chain B； UniProt 1–64 Chain C； UniProt 1–64 Chain D； UniProt 1–64 Not recorded viral DNA non-transferred strand × 1 viral DNA transferred strand × 1 MG MAGNESIUM ION × 2 ZN ZINC ION × 2 XXJ 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-[2-(phenylsulfonyl)ethyl]-1,8-naphthyridine-3-carboxamide × 1 ELECTRON MICROSCOPY cryo-EM buffer：pH 6.2 cryo-EM vitrification conditions：Cryogen ETHANE Resolution 2.80 Å R-free 0.535
3 Insufficient information Homooligomer Protein × 4 DNA 2 PDB declaration: hexameric（6） Consistent with all polymer counts Chain A； UniProt 1–64 Chain B； UniProt 1–64 Chain C； UniProt 1–64 Chain D； UniProt 1–64 Not recorded viral DNA non-transferred strand × 1 viral DNA transferred strand × 1 MG MAGNESIUM ION × 2 ZN ZINC ION × 2 XXJ 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-[2-(phenylsulfonyl)ethyl]-1,8-naphthyridine-3-carboxamide × 1 ELECTRON MICROSCOPY cryo-EM buffer：pH 6.2 cryo-EM vitrification conditions：Cryogen ETHANE Resolution 2.80 Å R-free 0.535

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 6PUZ Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1BBX NON-SPECIFIC PROTEIN-DNA INTERACTIONS IN THE SSO7D-DNA COMPLEX, NMR, 1 STRUCTURE Deposited 1998-04-24 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 × 2 PDB declaration: tetrameric
Chain C 1–63（63 aa）
Chain D 1–63（63 aa）
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 5；323 K；Ionic strength (raw mmCIF value) 60 mM；Pressure 1
NMR sample composition H2O:D2O 9:1
Resolution not provided
1C8C CRYSTAL STRUCTURES OF THE CHROMOSOMAL PROTEINS SSO7D/SAC7D BOUND TO DNA CONTAINING T-G MISMATCHED BASE PAIRS Deposited 2000-05-04 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 Monomer；Protein × 1 PDB declaration: trimeric
Chain A 1–64（64 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；PROTEIN WAS CRYSTALLIZED FROM 1.3MM SSO7D, 1.3MM DUPLEX DNA, 2.5 MM TRIS (PH 6.5), 2.5% PEG 400, EQUILIBRATED AGAINST 15% PEG 400 at pH 6.5, VAPOR DIFFUSION, HANGING DROP
Resolution 1.45 Å R-free 0.287
1JIC SOLUTION NMR STRUCTURE OF RECOMBINANT SSO7D WITH RNASE ACTIVITY, MINIMIZED AVERAGE STRUCTURE Deposited 1998-07-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–62（62 aa）
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 4.5；300 K
NMR sample composition H2O
Resolution not provided
5B02 Structure of the prenyltransferase MoeN5 with a fusion protein tag of Sso7d Deposited 2015-10-27 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 × 2 PDB declaration: dimeric
Chain A 1–64（64 aa）
Chain B 1–64（64 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.1；298 K；0.2M Li3-citrate, 0.3M NaCl, 25% PEG 3350
Resolution 2.21 Å R-free 0.218
5B02 Structure of the prenyltransferase MoeN5 with a fusion protein tag of Sso7d Deposited 2015-10-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–64（64 aa）
Chain D 1–64（64 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.1；298 K；0.2M Li3-citrate, 0.3M NaCl, 25% PEG 3350
Resolution 2.21 Å R-free 0.218
5B03 Structure of MoeN5-Sso7d fusion protein in complex with geranyl pyrophosphate Deposited 2015-10-27 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 × 2 PDB declaration: dimeric
Chain A 1–64（64 aa）
Chain B 1–64（64 aa）
Not recorded GPP GERANYL DIPHOSPHATE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.1；298 K；0.2M Li3-citrate, 0.3M NaCl, 25% PEG 3350, 5mM GPP, 0.3M Li3-citrate, 0.4M NaCl, 27% PEG 3350, 5% glycerol
Resolution 2.60 Å R-free 0.239
5B03 Structure of MoeN5-Sso7d fusion protein in complex with geranyl pyrophosphate Deposited 2015-10-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–64（64 aa）
Chain D 1–64（64 aa）
Not recorded GPP GERANYL DIPHOSPHATE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.1；298 K；0.2M Li3-citrate, 0.3M NaCl, 25% PEG 3350, 5mM GPP, 0.3M Li3-citrate, 0.4M NaCl, 27% PEG 3350, 5% glycerol
Resolution 2.60 Å R-free 0.239
5B0I Structure of MoeN5-Sso7d fusion protein in complex with beta-octyl glucoside Deposited 2015-10-30 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 × 2 PDB declaration: dimeric
Chain A 1–64（64 aa）
Chain B 1–64（64 aa）
Not recorded BOG octyl beta-D-glucopyranoside × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.1；298 K；0.2M Li3-citrate, 0.3M NaCl, 25% PEG 3350, 5% Glycerol, 1% beta-octyl glucoside
Resolution 2.26 Å R-free 0.229
5B0I Structure of MoeN5-Sso7d fusion protein in complex with beta-octyl glucoside Deposited 2015-10-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–64（64 aa）
Chain D 1–64（64 aa）
Not recorded BOG octyl beta-D-glucopyranoside × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.1；298 K；0.2M Li3-citrate, 0.3M NaCl, 25% PEG 3350, 5% Glycerol, 1% beta-octyl glucoside
Resolution 2.26 Å R-free 0.229
5B0J Structure of MoeN5-Sso7d fusion protein in complex with beta-undecyl maltoside Deposited 2015-10-30 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 × 2 PDB declaration: dimeric
Chain A 1–64（64 aa）
Chain B 1–64（64 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.1；298 K；0.2M Li3-citrate, 0.3M NaCl, 25% PEG 3350, 1% undecylmaltoside
Resolution 2.50 Å R-free 0.238
5B0J Structure of MoeN5-Sso7d fusion protein in complex with beta-undecyl maltoside Deposited 2015-10-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–64（64 aa）
Chain D 1–64（64 aa）
Not recorded UMQ UNDECYL-MALTOSIDE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.1；298 K；0.2M Li3-citrate, 0.3M NaCl, 25% PEG 3350, 1% undecylmaltoside
Resolution 2.50 Å R-free 0.238
5B0K Structure of MoeN5-Sso7d fusion protein in complex with beta-decyl maltoside Deposited 2015-10-30 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 × 2 PDB declaration: dimeric
Chain A 1–64（64 aa）
Chain B 1–64（64 aa）
Not recorded DMU DECYL-BETA-D-MALTOPYRANOSIDE × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.1；298 K；0.2M Li3-citrate, 0.3M NaCl, 25% PEG 3350, 5% glycerol, 1% beta-decyl-D-maltoside
Resolution 2.75 Å R-free 0.248
5B0K Structure of MoeN5-Sso7d fusion protein in complex with beta-decyl maltoside Deposited 2015-10-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–64（64 aa）
Chain D 1–64（64 aa）
Not recorded DMU DECYL-BETA-D-MALTOPYRANOSIDE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.1；298 K；0.2M Li3-citrate, 0.3M NaCl, 25% PEG 3350, 5% glycerol, 1% beta-decyl-D-maltoside
Resolution 2.75 Å R-free 0.248
5B0L Structure of MoeN5-Sso7d fusion protein in complex with beta-nonyl glucoside Deposited 2015-11-02 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 × 2 PDB declaration: dimeric
Chain A 1–64（64 aa）
Chain B 1–64（64 aa）
Not recorded BNG nonyl beta-D-glucopyranoside × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.1；298 K；0.2M Li3-citrate, 0.3M NaCl, 25% PEG 3350, 1% beta-nonyl-D-glucoside
Resolution 2.80 Å R-free 0.232
5B0L Structure of MoeN5-Sso7d fusion protein in complex with beta-nonyl glucoside Deposited 2015-11-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–64（64 aa）
Chain D 1–64（64 aa）
Not recorded BNG nonyl beta-D-glucopyranoside × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.1；298 K；0.2M Li3-citrate, 0.3M NaCl, 25% PEG 3350, 1% beta-nonyl-D-glucoside
Resolution 2.80 Å R-free 0.232
5B0L Structure of MoeN5-Sso7d fusion protein in complex with beta-nonyl glucoside Deposited 2015-11-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain E 1–64（64 aa）
Chain F 1–64（64 aa）
Not recorded BNG nonyl beta-D-glucopyranoside × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.1；298 K；0.2M Li3-citrate, 0.3M NaCl, 25% PEG 3350, 1% beta-nonyl-D-glucoside
Resolution 2.80 Å R-free 0.232
5B0L Structure of MoeN5-Sso7d fusion protein in complex with beta-nonyl glucoside Deposited 2015-11-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 4 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain G 1–64（64 aa）
Chain H 1–64（64 aa）
Not recorded BNG nonyl beta-D-glucopyranoside × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.1；298 K；0.2M Li3-citrate, 0.3M NaCl, 25% PEG 3350, 1% beta-nonyl-D-glucoside
Resolution 2.80 Å R-free 0.232
5B0M Structure of MoeN5-Sso7d fusion protein in complex with beta-dodecyl maltoside Deposited 2015-11-02 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 × 2 PDB declaration: dimeric
Chain A 1–64（64 aa）
Chain B 1–64（64 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.1；298 K；0.2M Li3-citrate, 0.3M NaCl, 25% PEG 3350, 1% beta-dodecyl-D-maltoside
Resolution 3.05 Å R-free 0.249
5B0M Structure of MoeN5-Sso7d fusion protein in complex with beta-dodecyl maltoside Deposited 2015-11-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–64（64 aa）
Chain D 1–64（64 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.1；298 K；0.2M Li3-citrate, 0.3M NaCl, 25% PEG 3350, 1% beta-dodecyl-D-maltoside
Resolution 3.05 Å R-free 0.249
5B0M Structure of MoeN5-Sso7d fusion protein in complex with beta-dodecyl maltoside Deposited 2015-11-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain E 1–64（64 aa）
Chain F 1–64（64 aa）
Not recorded LMT DODECYL-BETA-D-MALTOSIDE × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.1；298 K；0.2M Li3-citrate, 0.3M NaCl, 25% PEG 3350, 1% beta-dodecyl-D-maltoside
Resolution 3.05 Å R-free 0.249
5B0M Structure of MoeN5-Sso7d fusion protein in complex with beta-dodecyl maltoside Deposited 2015-11-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 4 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain G 1–64（64 aa）
Chain H 1–64（64 aa）
Not recorded LMT DODECYL-BETA-D-MALTOSIDE × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.1；298 K；0.2M Li3-citrate, 0.3M NaCl, 25% PEG 3350, 1% beta-dodecyl-D-maltoside
Resolution 3.05 Å R-free 0.249
5GWV Structure of MoeN5-Sso7d fusion protein in complex with a substrate analogue Deposited 2016-09-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–64（64 aa）
Chain B 1–64（64 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.1；298 K；Protein: 10mg/mL in 10mM DTT, 1mM MgCl2 Reservoir: 0.2M Li3-citrate, 0.3M NaCl, 25% w/v PEG 3350 Cryoprotectant: 5mM substrate analogue in 0.3M Li3-citrate, 0.4M NaCl, 27% w/v PEG 3350, 5% glycerol
Resolution 2.40 Å R-free 0.216
5GWV Structure of MoeN5-Sso7d fusion protein in complex with a substrate analogue Deposited 2016-09-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–64（64 aa）
Chain D 1–64（64 aa）
Not recorded 78S (2R)-3-dimethoxyphosphoryloxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.1；298 K；Protein: 10mg/mL in 10mM DTT, 1mM MgCl2 Reservoir: 0.2M Li3-citrate, 0.3M NaCl, 25% w/v PEG 3350 Cryoprotectant: 5mM substrate analogue in 0.3M Li3-citrate, 0.4M NaCl, 27% w/v PEG 3350, 5% glycerol
Resolution 2.40 Å R-free 0.216
5GWW Structure of MoeN5-Sso7d fusion protein in complex with a permethylated substrate analogue Deposited 2016-09-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–64（64 aa）
Chain B 1–64（64 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.1；298 K；protein: 10 mg/mL in 10 mM DTT, 1 mM MgCl2 reservoir: 0.2 M Li3 citrate, 0.3 M NaCl, 25% w/v PEG 3350 cryoprotectant: 5 mM permethylated analogue, 0.3 M Li3 citrate, 0.4 M NaCl, 27% w/v PEG 3350, 5% glycerol
Resolution 2.30 Å R-free 0.221
5GWW Structure of MoeN5-Sso7d fusion protein in complex with a permethylated substrate analogue Deposited 2016-09-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–64（64 aa）
Chain D 1–64（64 aa）
Not recorded 7B5 methyl (2R)-3-dimethoxyphosphoryloxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.1；298 K；protein: 10 mg/mL in 10 mM DTT, 1 mM MgCl2 reservoir: 0.2 M Li3 citrate, 0.3 M NaCl, 25% w/v PEG 3350 cryoprotectant: 5 mM permethylated analogue, 0.3 M Li3 citrate, 0.4 M NaCl, 27% w/v PEG 3350, 5% glycerol
Resolution 2.30 Å R-free 0.221
6J8V Structure of MOEN5-SSO7D fusion protein in complex with ligand 2 Deposited 2019-01-21 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 × 2 PDB declaration: dimeric
Chain A 1–64（64 aa）
Chain B 1–64（64 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.1；298 K；0.2M LI3-CITRATE, 0.3M NACL, 25% W/V PEG 3350
Resolution 2.23 Å R-free 0.225
6J8V Structure of MOEN5-SSO7D fusion protein in complex with ligand 2 Deposited 2019-01-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–64（64 aa）
Chain D 1–64（64 aa）
Not recorded FAR FARNESYL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.1；298 K；0.2M LI3-CITRATE, 0.3M NACL, 25% W/V PEG 3350
Resolution 2.23 Å R-free 0.225
6J8W Structure of MOEN5-SSO7D fusion protein in complex with lig 1 Deposited 2019-01-21 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 × 2 PDB declaration: dimeric
Chain A 1–64（64 aa）
Chain B 1–64（64 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.1；298 K；0.2M LI3-CITRATE, 0.3M NACL, 25% W/V PEG 3350
Resolution 2.35 Å R-free 0.225
6J8W Structure of MOEN5-SSO7D fusion protein in complex with lig 1 Deposited 2019-01-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–64（64 aa）
Chain D 1–64（64 aa）
Not recorded C0X (2S)-3-dimethoxyphosphoryloxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.1；298 K；0.2M LI3-CITRATE, 0.3M NACL, 25% W/V PEG 3350
Resolution 2.35 Å R-free 0.225
6PUT Structure of HIV cleaved synaptic complex (CSC) intasome bound with calcium Deposited 2019-07-18 Different ligand/ion Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 8 PDB declaration: dodecameric
Chain A 1–64（64 aa）
Chain B 1–64（64 aa）
Chain C 1–64（64 aa）
Chain D 1–64（64 aa）
Not recorded CA CALCIUM ION × 4 ZN ZINC ION × 4 ELECTRON MICROSCOPY
cryo-EM buffer pH 6.2
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.90 Å R-free 0.536
6PUT Structure of HIV cleaved synaptic complex (CSC) intasome bound with calcium Deposited 2019-07-18 Different ligand/ion Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 4 PDB declaration: hexameric
Chain A 1–64（64 aa）
Chain B 1–64（64 aa）
Chain C 1–64（64 aa）
Chain D 1–64（64 aa）
Not recorded CA CALCIUM ION × 2 ZN ZINC ION × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 6.2
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.90 Å R-free 0.536
6PUT Structure of HIV cleaved synaptic complex (CSC) intasome bound with calcium Deposited 2019-07-18 Different ligand/ion Different structure-quality metrics Assembly 3 Insufficient information Homooligomer；Protein × 4 PDB declaration: hexameric
Chain A 1–64（64 aa）
Chain B 1–64（64 aa）
Chain C 1–64（64 aa）
Chain D 1–64（64 aa）
Not recorded CA CALCIUM ION × 2 ZN ZINC ION × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 6.2
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.90 Å R-free 0.536
6PUW Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and Bictegravir (BIC) Deposited 2019-07-18 Different ligand/ion Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 8 PDB declaration: dodecameric
Chain A 1–64（64 aa）
Chain B 1–64（64 aa）
Chain C 1–64（64 aa）
Chain D 1–64（64 aa）
Not recorded MG MAGNESIUM ION × 4 ZN ZINC ION × 4 KLQ Bictegravir × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 6.2
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.90 Å R-free 0.534
6PUW Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and Bictegravir (BIC) Deposited 2019-07-18 Different ligand/ion Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 4 PDB declaration: hexameric
Chain A 1–64（64 aa）
Chain B 1–64（64 aa）
Chain C 1–64（64 aa）
Chain D 1–64（64 aa）
Not recorded MG MAGNESIUM ION × 2 ZN ZINC ION × 2 KLQ Bictegravir × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 6.2
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.90 Å R-free 0.534
6PUW Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and Bictegravir (BIC) Deposited 2019-07-18 Different ligand/ion Different structure-quality metrics Assembly 3 Insufficient information Homooligomer；Protein × 4 PDB declaration: hexameric
Chain A 1–64（64 aa）
Chain B 1–64（64 aa）
Chain C 1–64（64 aa）
Chain D 1–64（64 aa）
Not recorded MG MAGNESIUM ION × 2 ZN ZINC ION × 2 KLQ Bictegravir × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 6.2
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.90 Å R-free 0.534
6PUY Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ426 (compound 4d) Deposited 2019-07-18 Different ligand/ion Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 8 PDB declaration: dodecameric
Chain A 1–64（64 aa）
Chain B 1–64（64 aa）
Chain C 1–64（64 aa）
Chain D 1–64（64 aa）
Not recorded MG MAGNESIUM ION × 4 ZN ZINC ION × 4 OZ1 4-amino-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-6-(6-hydroxyhexyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 6.2
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.80 Å R-free 0.516
6PUY Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ426 (compound 4d) Deposited 2019-07-18 Different ligand/ion Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 4 PDB declaration: hexameric
Chain A 1–64（64 aa）
Chain B 1–64（64 aa）
Chain C 1–64（64 aa）
Chain D 1–64（64 aa）
Not recorded MG MAGNESIUM ION × 2 ZN ZINC ION × 2 OZ1 4-amino-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-6-(6-hydroxyhexyl)-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
Resolution 2.80 Å R-free 0.516
6PUY Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ426 (compound 4d) Deposited 2019-07-18 Different ligand/ion Different structure-quality metrics Assembly 3 Insufficient information Homooligomer；Protein × 4 PDB declaration: hexameric
Chain A 1–64（64 aa）
Chain B 1–64（64 aa）
Chain C 1–64（64 aa）
Chain D 1–64（64 aa）
Not recorded MG MAGNESIUM ION × 2 ZN ZINC ION × 2 OZ1 4-amino-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-6-(6-hydroxyhexyl)-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
Resolution 2.80 Å R-free 0.516
6V3K Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ419 (compound 4c) Deposited 2019-11-25 Different ligand/ion Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 8 PDB declaration: dodecameric
Chain A 1–64（64 aa）
Chain B 1–64（64 aa）
Chain C 1–64（64 aa）
Chain D 1–64（64 aa）
Not recorded MG MAGNESIUM ION × 4 ZN ZINC ION × 4 QUW 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-(5-oxidanylpentyl)-1,8-naphthyridine-3-carboxamide × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 6.2
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.40 Å R-free 0.555
6V3K Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ419 (compound 4c) Deposited 2019-11-25 Different ligand/ion Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 4 PDB declaration: hexameric
Chain A 1–64（64 aa）
Chain B 1–64（64 aa）
Chain C 1–64（64 aa）
Chain D 1–64（64 aa）
Not recorded MG MAGNESIUM ION × 2 ZN ZINC ION × 2 QUW 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-(5-oxidanylpentyl)-1,8-naphthyridine-3-carboxamide × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 6.2
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.40 Å R-free 0.555
6V3K Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ419 (compound 4c) Deposited 2019-11-25 Different ligand/ion Different structure-quality metrics Assembly 3 Insufficient information Homooligomer；Protein × 4 PDB declaration: hexameric
Chain A 1–64（64 aa）
Chain B 1–64（64 aa）
Chain C 1–64（64 aa）
Chain D 1–64（64 aa）
Not recorded MG MAGNESIUM ION × 2 ZN ZINC ION × 2 QUW 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-(5-oxidanylpentyl)-1,8-naphthyridine-3-carboxamide × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 6.2
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.40 Å R-free 0.555
6VOY Cryo-EM structure of HTLV-1 instasome Deposited 2020-02-01 Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 6 PDB declaration: dodecameric
Chain A 1–64（64 aa）
Chain B 1–64（64 aa）
Chain C 1–64（64 aa）
Chain D 1–64（64 aa）
Mutation：W24A Mutation：W24A Mutation：W24A Mutation：W24A ZN ZINC ION × 4 MG MAGNESIUM ION × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen NITROGEN
Resolution 3.70 Å

19 other PDB entries and 42 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name DN7D_SACS2
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 21–84； UniProt 1–64 Author chain B； PDBConstruct 21–84； UniProt 1–64 Author chain C； PDBConstruct 21–84； UniProt 1–64 Author chain D； PDBConstruct 21–84； UniProt 1–64

Chimeric Sso7d and HIV-1 integrase

Human immunodeficiency virus 1

UniProt Q76353

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Insufficient information Homooligomer Protein × 8 DNA 4 PDB declaration: dodecameric（12） Consistent with all polymer counts Chain A； UniProt 1–288 Chain B； UniProt 1–288 Chain C； UniProt 1–288 Chain D； UniProt 1–288 Not recorded viral DNA non-transferred strand × 2 viral DNA transferred strand × 2 MG MAGNESIUM ION × 4 ZN ZINC ION × 4 XXJ 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-[2-(phenylsulfonyl)ethyl]-1,8-naphthyridine-3-carboxamide × 2 ELECTRON MICROSCOPY cryo-EM buffer：pH 6.2 cryo-EM vitrification conditions：Cryogen ETHANE Resolution 2.80 Å R-free 0.535
2 Insufficient information Homooligomer Protein × 4 DNA 2 PDB declaration: hexameric（6） Consistent with all polymer counts Chain A； UniProt 1–288 Chain B； UniProt 1–288 Chain C； UniProt 1–288 Chain D； UniProt 1–288 Not recorded viral DNA non-transferred strand × 1 viral DNA transferred strand × 1 MG MAGNESIUM ION × 2 ZN ZINC ION × 2 XXJ 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-[2-(phenylsulfonyl)ethyl]-1,8-naphthyridine-3-carboxamide × 1 ELECTRON MICROSCOPY cryo-EM buffer：pH 6.2 cryo-EM vitrification conditions：Cryogen ETHANE Resolution 2.80 Å R-free 0.535
3 Insufficient information Homooligomer Protein × 4 DNA 2 PDB declaration: hexameric（6） Consistent with all polymer counts Chain A； UniProt 1–288 Chain B； UniProt 1–288 Chain C； UniProt 1–288 Chain D； UniProt 1–288 Not recorded viral DNA non-transferred strand × 1 viral DNA transferred strand × 1 MG MAGNESIUM ION × 2 ZN ZINC ION × 2 XXJ 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-[2-(phenylsulfonyl)ethyl]-1,8-naphthyridine-3-carboxamide × 1 ELECTRON MICROSCOPY cryo-EM buffer：pH 6.2 cryo-EM vitrification conditions：Cryogen ETHANE Resolution 2.80 Å R-free 0.535

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 6PUZ Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1BIZ HIV-1 INTEGRASE CORE DOMAIN Deposited 1998-06-21 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 762–927（166 aa） Fragment：CORE DOMAIN, RESIDUES 54 - 212
Chain B 762–927（166 aa） Fragment：CORE DOMAIN, RESIDUES 54 - 212
Mutation：C56S, F185K Mutation：C56S, F185K CAC CACODYLATE ION × 4 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 0.253
1HYV HIV INTEGRASE CORE DOMAIN COMPLEXED WITH TETRAPHENYL ARSONIUM Deposited 2001-01-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 50–212（163 aa） Fragment：CATALYTIC CORE DOMAIN (RESIDUES 50-212)
Mutation：F185K Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 2 CL CHLORIDE ION × 2 TTA TETRAPHENYL-ARSONIUM × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；PEG8000, NH4SO4, Cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.70 Å R-free 0.263
1HYZ HIV INTEGRASE CORE DOMAIN COMPLEXED WITH A DERIVATIVE OF TETRAPHENYL ARSONIUM. Deposited 2001-01-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 50–212（163 aa） Fragment：CATALYTIC CORE DOMAIN (RESIDUES 50-212)
Mutation：F185K Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 2 CL CHLORIDE ION × 2 TTO (3,4-DIHYDROXY-PHENYL)-TRIPHENYL-ARSONIUM × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；PEG8000, NH4SO4, Cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.30 Å R-free 0.291
1QS4 Core domain of HIV-1 integrase complexed with Mg++ and 1-(5-chloroindol-3-yl)-3-hydroxy-3-(2H-tetrazol-5-yl)-propenone Deposited 1999-06-25 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 771–924（154 aa） Fragment：Catalytic core domain
Chain B 771–924（154 aa） Fragment：Catalytic core domain
Mutation：F185K, W131E Mutation：F185K, W131E MG MAGNESIUM ION × 2 100 1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(2H-TETRAZOL-5-YL)-PROPENONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；30% PEG 4000, 100 MM HEPES, 5 MM MGCL2, 5 MM DTT, 1% GLYCEROL, pH 7.00
Resolution 2.10 Å R-free 0.255
1QS4 Core domain of HIV-1 integrase complexed with Mg++ and 1-(5-chloroindol-3-yl)-3-hydroxy-3-(2H-tetrazol-5-yl)-propenone Deposited 1999-06-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 771–924（154 aa） Fragment：Catalytic core domain
Mutation：F185K, W131E MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；30% PEG 4000, 100 MM HEPES, 5 MM MGCL2, 5 MM DTT, 1% GLYCEROL, pH 7.00
Resolution 2.10 Å R-free 0.255
3LPT HIV integrase Deposited 2010-02-05 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 50–212（163 aa） Fragment：HIV integrase core domain
Mutation：F185K Non-standard monomer：Yes (specific site not provided by mmCIF) 723 (6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)acetic acid × 2 PEG DI(HYDROXYETHYL)ETHER × 8 P03 2-[3-[3-(2-hydroxyethoxy)propoxy]propoxy]ethanol × 2 SO4 SULFATE ION × 6 CA CALCIUM ION × 2 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.5；277 K；10% (w/v) PEG 8000, 0.1M Na cacodylate pH 6.5, 0.1M (NH4)2SO4, 5mM DTT, VAPOR DIFFUSION, temperature 277K
Resolution 2.00 Å R-free 0.272
3LPU HIV integrase Deposited 2010-02-06 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 50–212（163 aa） Fragment：HIV integrase core domain
Mutation：F185K Non-standard monomer：Yes (specific site not provided by mmCIF) 976 (2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid × 2 P03 2-[3-[3-(2-hydroxyethoxy)propoxy]propoxy]ethanol × 2 PEG DI(HYDROXYETHYL)ETHER × 4 SO4 SULFATE ION × 6 CA CALCIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；10% (w/v) PEG 8000, 0.1M Na cacodylate pH 6.5, 0.1M (NH4)2SO4, 5mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.95 Å R-free 0.221
3NF6 Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design Deposited 2010-06-09 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 50–212（163 aa） Fragment：catalytic domain, residues 50-212
Chain B 50–212（163 aa） Fragment：catalytic domain, residues 50-212
Mutation：F185H, C56S, F139D Mutation：F185H, C56S, F139D SO4 SULFATE ION × 4 EDO 1,2-ETHANEDIOL × 4 CL CHLORIDE ION × 2 ACY ACETIC ACID × 2 IMV 5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.3；293 K；1.7M ammonium sulfate, 0.1M sodium acetate pH 5.3, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.90 Å R-free 0.208
3NF7 Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design Deposited 2010-06-09 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 50–212（163 aa） Fragment：catalytic domain, UNP residues 50-212
Chain B 50–212（163 aa） Fragment：catalytic domain, UNP residues 50-212
Mutation：F185H, C56S, F139D Mutation：F185H, C56S, F139D SO4 SULFATE ION × 10 ACY ACETIC ACID × 7 EDO 1,2-ETHANEDIOL × 2 CIW 5-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.3；293 K；1.7M ammonium sulfate, 0.1M sodium acetate pH 5.3, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.80 Å R-free 0.207
3NF8 Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design Deposited 2010-06-09 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 50–212（163 aa） Fragment：catalytic domain, residues 50-212
Chain B 50–212（163 aa） Fragment：catalytic domain, residues 50-212
Mutation：F185H, C56S, F139D Mutation：F185H, C56S, F139D SO4 SULFATE ION × 6 CDQ 6-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 6 ACY ACETIC ACID × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.3；293 K；1.7M ammonium sulfate, 0.1M sodium acetate pH 5.3, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.90 Å R-free 0.198
3NF9 Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design Deposited 2010-06-10 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 50–212（163 aa） Fragment：catalytic domain, residues 50-212
Chain B 50–212（163 aa） Fragment：catalytic domain, residues 50-212
Mutation：F185H, C56S, F139D Mutation：F185H, C56S, F139D SO4 SULFATE ION × 11 CD9 5-[(6-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid × 2 EDO 1,2-ETHANEDIOL × 2 ACY ACETIC ACID × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.3；293 K；1.7M ammonium sulfate, 0.1M sodium acetate pH 5.3, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.95 Å R-free 0.208
3NFA Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design Deposited 2010-06-10 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 50–212（163 aa） Fragment：catalytic domain, residues 50-212
Chain B 50–212（163 aa） Fragment：catalytic domain, residues 50-212
Mutation：F185H, C56S, F139D Mutation：F185H, C56S, F139D SO4 SULFATE ION × 8 CBJ 6-[(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 4 ACY ACETIC ACID × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.3；293 K；1.7M ammonium sulfate, 0.1M sodium acetate pH 5.3, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.95 Å R-free 0.204
3ZCM Small molecule inhibitors of the LEDGF site of HIV integrase identified by fragment screening and structure based design. Deposited 2012-11-21 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 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Chain B 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 GOL GLYCEROL × 2 PX3 5-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid × 2 ACT ACETATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.80 Å R-free 0.204
3ZSO Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based design Deposited 2011-06-30 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 × 2 PDB declaration: dimeric
Chain A 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Chain B 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 8 ACY ACETIC ACID × 4 NA SODIUM ION × 2 O2N 5-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；1.7 M AMMONIUM SULFATE, 0.1 M SODIUM ACETATE PH 5.3, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K
Resolution 1.75 Å R-free 0.209
3ZSQ Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design Deposited 2011-06-30 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 × 2 PDB declaration: dimeric
Chain A 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Chain B 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 4 ACY ACETIC ACID × 3 O4N 5-[[[2-[[(1S)-1-(4-METHOXYPHENYL)BUTYL]CARBAMOYL]PHENYL]METHYL-PROP-2-ENYL-AMINO]METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID × 2 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.70 Å R-free 0.200
3ZSR Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design Deposited 2011-06-30 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 × 2 PDB declaration: dimeric
Chain A 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Chain B 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 CL CHLORIDE ION × 2 GOL GLYCEROL × 2 O3N (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5MG/ML IN 40MM TRIS PH 8.0, 250MM NACL, 30MM MGCL2, 5MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0M AMMONIUM SULFATE, 100MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5
Resolution 1.70 Å R-free 0.193
3ZSV Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design Deposited 2011-07-01 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 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Chain B 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 4 ACY ACETIC ACID × 2 EDO 1,2-ETHANEDIOL × 2 GOL GLYCEROL × 2 ZSV (R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.75 Å R-free 0.198
3ZSW Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design Deposited 2011-07-01 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 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Chain B 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Mutation：YES Mutation：YES THR THREONINE × 2 SO4 SULFATE ION × 6 CL CHLORIDE ION × 2 ACY ACETIC ACID × 1 GOL GLYCEROL × 2 ZSW (R)-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl-[[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-prop-2-enyl-azanium × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.80 Å R-free 0.206
3ZSX Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design Deposited 2011-07-01 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 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Chain B 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 EDO 1,2-ETHANEDIOL × 2 GOL GLYCEROL × 2 N44 5-({[2-(benzylcarbamoyl)benzyl](prop-2-en-1-yl)amino}methyl)-1,3-benzodioxole-4-carboxylate × 2 ACT ACETATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.95 Å R-free 0.228
3ZSY Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design Deposited 2011-07-01 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 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Chain B 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 ACT ACETATE ION × 2 OM3 (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 2.20 Å R-free 0.222
3ZSZ Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design Deposited 2011-07-01 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 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Chain B 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 ACT ACETATE ION × 5 OM2 (R)-[2-[[(2S)-BUTAN-2-YL]CARBAMOYL]PHENYL]METHYL-[(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL]-METHYL-AZANIUM × 2 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 2.00 Å R-free 0.222
3ZT0 Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design Deposited 2011-07-01 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 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Chain B 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 ZT0 (4-CARBOXY-1,3-BENZODIOXOL-5-YL)-N-{2-[(4-METHOXYBENZYL)CARBAMOYL]BENZYL}-N-METHYLMETHANAMINIUM × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.95 Å R-free 0.240
3ZT1 Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design Deposited 2011-07-01 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 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Chain B 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 7 EDO 1,2-ETHANEDIOL × 3 OM1 (4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-[(4-METHOXYPHENYL)METHYLCARBAMOYL]PHENYL]METHYL]AZANIUM × 2 ACT ACETATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 4 0MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.75 Å R-free 0.199
3ZT2 Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design Deposited 2011-07-01 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 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Chain B 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 ACT ACETATE ION × 4 ZT2 5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID × 4 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5MG/ML IN 40MM TRIS PH 8.0, 250MM NACL, 30MM MGCL2, 5MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0M AMMONIUM SULFATE, 100MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5
Resolution 1.70 Å R-free 0.216
3ZT3 Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design Deposited 2011-07-01 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 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Chain B 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 4 ACY ACETIC ACID × 7 EDO 1,2-ETHANEDIOL × 1 ZT4 5-{(E)-[(2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLIDENE]METHYL}-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5MG/ML IN 40MM TRIS PH 8.0, 250MM NACL, 30MM MGCL2, 5MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0M AMMONIUM SULFATE, 100MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5
Resolution 1.95 Å R-free 0.216
3ZT4 Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design Deposited 2011-07-01 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 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Chain B 56–212（157 aa） Fragment：CORE CATALYTIC DOMAIN, RESIDUES 56-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 ACY ACETIC ACID × 2 EDO 1,2-ETHANEDIOL × 1 ZT2 5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID × 4 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 2.20 Å R-free 0.229
4CE9 Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-11 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 4 ACY ACETIC ACID × 2 GOL GLYCEROL × 2 O3N (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 2.10 Å R-free 0.213
4CEA Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-11 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 CL CHLORIDE ION × 2 ACY ACETIC ACID × 1 GOL GLYCEROL × 2 ZSW (R)-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl-[[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-prop-2-enyl-azanium × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.80 Å R-free 0.206
4CEB Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-11 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 4 ACY ACETIC ACID × 2 EDO 1,2-ETHANEDIOL × 2 GOL GLYCEROL × 2 ZSV (R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.75 Å R-free 0.198
4CEC Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-11 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 ACT ACETATE ION × 2 CL CHLORIDE ION × 2 GOL GLYCEROL × 2 2SS (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.75 Å R-free 0.195
4CED Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-11 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 CL CHLORIDE ION × 2 GOL GLYCEROL × 2 9NS (2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.75 Å R-free 0.194
4CEE Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-11 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-512
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-512
Mutation：YES Mutation：YES SO4 SULFATE ION × 8 CL CHLORIDE ION × 2 B0T (2S)-6-[[[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2 ACT ACETATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.80 Å R-free 0.201
4CEF Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-11 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-512
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-512
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 CL CHLORIDE ION × 2 GOL GLYCEROL × 2 D0T (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[methyl-[[2-[(phenylmethyl)carbamoyl]phenyl]methyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.70 Å R-free 0.200
4CEO Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-11 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 CL CHLORIDE ION × 1 ACT ACETATE ION × 2 G0T (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.90 Å R-free 0.195
4CEQ Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-11 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 ACT ACETATE ION × 1 CL CHLORIDE ION × 2 QCH (2S)-6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.70 Å R-free 0.198
4CER Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-11 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 8 CL CHLORIDE ION × 2 VL4 (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.70 Å R-free 0.201
4CES Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-11 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 8 CL CHLORIDE ION × 2 NFW (2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.85 Å R-free 0.197
4CEZ Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-13 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 CL CHLORIDE ION × 2 GOL GLYCEROL × 2 O3N (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.70 Å R-free 0.193
4CF0 Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-13 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 O5U (2R)-6-[[(1R,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2 ACT ACETATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.85 Å R-free 0.225
4CF1 Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-13 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 8 ACT ACETATE ION × 3 IY7 (2s)-6-[[(1r,2s)-2-(5-azanylpentanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.95 Å R-free 0.209
4CF2 Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-13 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 3GM (2s)-6-[[(1r,2s)-2-(4-azanylbutanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.95 Å R-free 0.227
4CF8 Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-14 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 × 2 PDB declaration: dimeric
Chain A 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 4 ACY ACETIC ACID × 5 EDO 1,2-ETHANEDIOL × 1 CL CHLORIDE ION × 3 GOL GLYCEROL × 2 V7H (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)carbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.65 Å R-free 0.196
4CF9 Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-14 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 × 2 PDB declaration: dimeric
Chain A 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 EDO 1,2-ETHANEDIOL × 1 5EY (3R)-3-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2R)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2 EE2 (2R)-2-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2S)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2 ACT ACETATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 2.10 Å R-free 0.199
4CFA Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-14 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 × 2 PDB declaration: dimeric
Chain A 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 8 WOP 5-[[methyl-[[(1S)-2-oxidanylidene-1-phenyl-2-[(phenylmethyl)amino]ethyl]carbamoyl]amino]methyl]-1,3-benzodioxole-4-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5
Resolution 2.05 Å R-free 0.215
4CFB Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-14 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 × 2 PDB declaration: dimeric
Chain A 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 ACT ACETATE ION × 5 OM3 (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.95 Å R-free 0.219
4CFC Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-14 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 × 2 PDB declaration: dimeric
Chain A 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 8 ACT ACETATE ION × 2 CL CHLORIDE ION × 2 7NV 5-[[[(1S)-2-(butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.90 Å R-free 0.220
4CFD Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-14 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 × 2 PDB declaration: dimeric
Chain A 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 ACT ACETATE ION × 4 CL CHLORIDE ION × 2 S8Y 5-[[[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 2.15 Å R-free 0.237
4CGD Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 4 ACY ACETIC ACID × 2 EDO 1,2-ETHANEDIOL × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 2 8P3 2-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]benzoic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 2.00 Å R-free 0.232
4CGF Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 4 ACT ACETATE ION × 8 EDO 1,2-ETHANEDIOL × 3 UJ6 5-{[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}-1,3-benzodioxole-4-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5
Resolution 1.70 Å R-free 0.230
4CGG Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-25 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 8 CL CHLORIDE ION × 1 EDO 1,2-ETHANEDIOL × 2 K5Q (2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.75 Å R-free 0.199
4CGH Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-25 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 7 ACY ACETIC ACID × 2 LOZ 5-[[(1S,2R)-2-(4-azanylbutanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.76 Å R-free 0.203
4CGI Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-25 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 ACT ACETATE ION × 2 NZL 5-[[(1S,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 2.07 Å R-free 0.211
4CGJ Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-25 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 8 ACT ACETATE ION × 2 NZL 5-[[(1S,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 2.15 Å R-free 0.200
4CHN Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-12-04 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 5 ACT ACETATE ION × 2 EDO 1,2-ETHANEDIOL × 3 GOL GLYCEROL × 2 ONZ 2-(1,3-benzodioxol-4-ylcarbonylamino)ethanoic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 2.00 Å R-free 0.194
4CHO Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-12-04 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 ACT ACETATE ION × 3 EDO 1,2-ETHANEDIOL × 7 GOL GLYCEROL × 2 U2Z [1-[2-(aminomethyl)phenyl]-5-methyl-pyrazol-3-yl]methanol × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.70 Å R-free 0.198
4CHP Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-12-04 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 ACT ACETATE ION × 2 EDO 1,2-ETHANEDIOL × 4 IMV 5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid × 4 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.90 Å R-free 0.198
4CHQ Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-12-04 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 CL CHLORIDE ION × 2 EDO 1,2-ETHANEDIOL × 3 ACT ACETATE ION × 2 CWU 5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.95 Å R-free 0.203
4CHY Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-12-04 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 ACY ACETIC ACID × 4 EDO 1,2-ETHANEDIOL × 1 C5Q 5-(1H-indol-3-ylmethyl)-1,3-benzodioxole-4-carboxylic acid × 4 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.70 Å R-free 0.227
4CHZ Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-12-05 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 ACT ACETATE ION × 4 CL CHLORIDE ION × 3 EDO 1,2-ETHANEDIOL × 5 H75 2-(4-bromophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3(2H)-one × 1 LYS LYSINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.80 Å R-free 0.195
4CIF Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-12-07 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 8 ACT ACETATE ION × 2 CL CHLORIDE ION × 3 JDX 2-methoxy-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]benzoic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.80 Å R-free 0.191
4CIG Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-12-07 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 8 ACT ACETATE ION × 8 X0P 2-methoxy-6-[[[3-[(4-methoxyphenyl)methylcarbamoyl]naphthalen-2-yl]methyl-methyl-amino]methyl]benzoic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.70 Å R-free 0.188
4CJ3 Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-12-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 8 E4F 5-[[(1R,2S)-2-(5-azanylpentanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid × 2 ACT ACETATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.70 Å R-free 0.212
4CJ4 Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-12-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 ACT ACETATE ION × 4 CL CHLORIDE ION × 2 S3G 5-[(2S)-4-methyl-2-[(pyridin-4-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.80 Å R-free 0.215
4CJ5 Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-12-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 ACT ACETATE ION × 2 CL CHLORIDE ION × 2 4VW 5-[(2S)-2-[[(4-aminophenyl)carbonylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.95 Å R-free 0.201
4CJE Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-12-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 Q31 5-[(2S)-2-[[2-(1H-imidazol-4-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid × 2 CL CHLORIDE ION × 2 ACT ACETATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.90 Å R-free 0.195
4CJF Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-12-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 4 CL CHLORIDE ION × 1 DMS DIMETHYL SULFOXIDE × 2 ACT ACETATE ION × 5 RVN 5-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid × 2 EDO 1,2-ETHANEDIOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.90 Å R-free 0.210
4CJK Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-12-21 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 ACT ACETATE ION × 4 CL CHLORIDE ION × 2 H39 5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.75 Å R-free 0.193
4CJL Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-12-21 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES SO4 SULFATE ION × 6 CL CHLORIDE ION × 2 ACT ACETATE ION × 2 9PA 5-[(2S)-2-{[(5-aminopentanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.77 Å R-free 0.229
4CJP Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-12-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 7 CL CHLORIDE ION × 2 4D2 5-[(2S)-4-methyl-2-[(pyridin-3-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 2.00 Å R-free 0.195
4CJQ Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-12-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 7 ACT ACETATE ION × 3 VXO 5-[(2S)-2-[[2-(1H-indol-3-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.70 Å R-free 0.201
4CJR Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-12-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 9 CL CHLORIDE ION × 1 FYM 2-methoxy-6-[[[6-[(4-methoxyphenyl)methylcarbamoyl]-1,3-benzodioxol-5-yl]methyl-methyl-amino]methyl]benzoic acid × 2 ACT ACETATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.80 Å R-free 0.195
4CJS Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-12-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 8 ACT ACETATE ION × 4 CL CHLORIDE ION × 2 L0Y 6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.80 Å R-free 0.190
4CJT Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-12-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 GOL GLYCEROL × 2 ACT ACETATE ION × 2 HLR 1,2-benzoxazol-3-amine × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.71 Å R-free 0.194
4CJU Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-12-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 ACT ACETATE ION × 5 JNS 5-[(Z)-2-phenylethenyl]-1,3-benzodioxole-4-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.70 Å R-free 0.199
4CJV Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-12-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 4 GOL GLYCEROL × 2 IV2 5-chloranyl-4-methyl-1,3-benzothiazol-2-amine × 2 ACT ACETATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.95 Å R-free 0.208
4CJW Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-12-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 8 ACT ACETATE ION × 4 CBJ 6-[(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 4 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.95 Å R-free 0.197
4CK1 Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-12-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 8 EDO 1,2-ETHANEDIOL × 3 CL CHLORIDE ION × 2 OM1 (4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-[(4-METHOXYPHENYL)METHYLCARBAMOYL]PHENYL]METHYL]AZANIUM × 2 ACT ACETATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.75 Å R-free 0.185
4CK2 Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-12-24 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 6 ACT ACETATE ION × 4 NVU 2-(1,2-benzoxazol-3-yl)ethanoic acid × 4 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.85 Å R-free 0.211
4CK3 Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-12-24 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 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Chain B 50–212（163 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 50-212
Mutation：YES Mutation：YES SO4 SULFATE ION × 7 ACT ACETATE ION × 4 K1T 5-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.79 Å R-free 0.212
4OVL Interrogating HIV integrase for compounds that bind- a SAMPL challenge Deposited 2013-11-21 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 50–212（163 aa）
Chain B 50–212（163 aa）
Mutation：C56S, F139D, F185H Mutation：C56S, F139D, F185H SO4 SULFATE ION × 6 ACY ACETIC ACID × 7 1TD 3-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]benzoic acid × 2 GOL GLYCEROL × 1 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 mM TRIS PH 8.0, 250 mM NACL, 30 mM MGCL2, 5 mM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 mM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.
Resolution 1.70 Å R-free 0.215
4Y1C Cyclic hexapeptide cyc[NdPopPKID] in complex with HIV-1 integrase core domain Deposited 2015-02-07 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 × 3 PDB declaration: trimeric
Chain A 50–212（163 aa） Fragment：residues 50-212
Chain B 50–212（163 aa） Fragment：residues 50-212
Mutation：C56S, W131D, F139D, F185H Mutation：C56S, W131D, F139D, F185H CD CADMIUM ION × 4 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；1.8M AMMONIUM SULFATE, 0.15M SODIUM REMARK 280 CITRATE, 5MM CADMIUM CHLORIDE, PH 4.6
Resolution 2.30 Å R-free 0.295
5KGW HIV1 catalytic core domain in complex with inhibitor: (2~{S})-2-[3-(3,4-dihydro-2~{H}-chromen-6-yl)-1-methyl-indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid Deposited 2016-06-13 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 50–212（163 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 6 7SK (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-methyl-1H-indol-2-yl]acetic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.5；277 K；8%PEG 8K .1M Ammonium Sulfate .1M Na-cacodylate pH 6.5 5mM DTT
Resolution 2.34 Å R-free 0.241
5KGX HIV1 catalytic core domain in complex with an inhibitor (2~{S})-2-[3-(3,4-dihydro-2~{H}-chromen-6-yl)-1-methyl-indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid Deposited 2016-06-13 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 50–212（163 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 7SK (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-methyl-1H-indol-2-yl]acetic acid × 2 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；277 K；8%PEG 8K .1M Ammonium Sulfate .1M Na-cacodylate 5mM DTT
Resolution 2.67 Å R-free 0.244
5KRS HIV-1 Integrase Catalytic Core Domain in Complex with an Allosteric Inhibitor, 3-(1H-pyrrol-1-yl)-2-thiophenecarboxylic acid Deposited 2016-07-07 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 57–207（151 aa）
Mutation：F185K Non-standard monomer：Yes (specific site not provided by mmCIF) DMS DIMETHYL SULFOXIDE × 1 6XI 3-pyrrol-1-ylthiophene-2-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；1 mM manganese chloride, 100 mM MES pH 6.7, 10% (w/v) PEG 8000, and 5 mM DTT
Resolution 1.70 Å R-free 0.186
5KRT HIV-1 Integrase Catalytic Core Domain (CCD) in Complex with a Fragment-Derived Allosteric Inhibitor Deposited 2016-07-07 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 57–207（151 aa） Fragment：unp residues 57-207
Mutation：F185K Non-standard monomer：Yes (specific site not provided by mmCIF) 6W6 3-[2,5-bis(chloranyl)pyrrol-1-yl]thiophene-2-carboxylic acid × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；1 mM manganese chloride, 100 mM MES pH 6.7, 10% (w/v) PEG 8000, and 5 mM DTT
Resolution 1.65 Å R-free 0.195
6L0C Crystal structure of HIV-1 Integrase catalytic core domain (A128T/K173Q/F185K) Deposited 2019-09-26 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 50–212（163 aa）
Mutation：A128T, K173Q, F185K SO4 SULFATE ION × 8 ARS ARSENIC × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；289 K；sodium cacodylate, ammonium sulfate
Resolution 2.10 Å R-free 0.240
6PUT Structure of HIV cleaved synaptic complex (CSC) intasome bound with calcium Deposited 2019-07-18 Different ligand/ion Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 8 PDB declaration: dodecameric
Chain A 1–288（288 aa）
Chain B 1–288（288 aa）
Chain C 1–288（288 aa）
Chain D 1–288（288 aa）
Not recorded CA CALCIUM ION × 4 ZN ZINC ION × 4 ELECTRON MICROSCOPY
cryo-EM buffer pH 6.2
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.90 Å R-free 0.536
6PUT Structure of HIV cleaved synaptic complex (CSC) intasome bound with calcium Deposited 2019-07-18 Different ligand/ion Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 4 PDB declaration: hexameric
Chain A 1–288（288 aa）
Chain B 1–288（288 aa）
Chain C 1–288（288 aa）
Chain D 1–288（288 aa）
Not recorded CA CALCIUM ION × 2 ZN ZINC ION × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 6.2
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.90 Å R-free 0.536
6PUT Structure of HIV cleaved synaptic complex (CSC) intasome bound with calcium Deposited 2019-07-18 Different ligand/ion Different structure-quality metrics Assembly 3 Insufficient information Homooligomer；Protein × 4 PDB declaration: hexameric
Chain A 1–288（288 aa）
Chain B 1–288（288 aa）
Chain C 1–288（288 aa）
Chain D 1–288（288 aa）
Not recorded CA CALCIUM ION × 2 ZN ZINC ION × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 6.2
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.90 Å R-free 0.536
6PUW Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and Bictegravir (BIC) Deposited 2019-07-18 Different ligand/ion Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 8 PDB declaration: dodecameric
Chain A 1–288（288 aa）
Chain B 1–288（288 aa）
Chain C 1–288（288 aa）
Chain D 1–288（288 aa）
Not recorded MG MAGNESIUM ION × 4 ZN ZINC ION × 4 KLQ Bictegravir × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 6.2
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.90 Å R-free 0.534
6PUW Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and Bictegravir (BIC) Deposited 2019-07-18 Different ligand/ion Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 4 PDB declaration: hexameric
Chain A 1–288（288 aa）
Chain B 1–288（288 aa）
Chain C 1–288（288 aa）
Chain D 1–288（288 aa）
Not recorded MG MAGNESIUM ION × 2 ZN ZINC ION × 2 KLQ Bictegravir × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 6.2
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.90 Å R-free 0.534
6PUW Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and Bictegravir (BIC) Deposited 2019-07-18 Different ligand/ion Different structure-quality metrics Assembly 3 Insufficient information Homooligomer；Protein × 4 PDB declaration: hexameric
Chain A 1–288（288 aa）
Chain B 1–288（288 aa）
Chain C 1–288（288 aa）
Chain D 1–288（288 aa）
Not recorded MG MAGNESIUM ION × 2 ZN ZINC ION × 2 KLQ Bictegravir × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 6.2
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.90 Å R-free 0.534
6PUY Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ426 (compound 4d) Deposited 2019-07-18 Different ligand/ion Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 8 PDB declaration: dodecameric
Chain A 1–288（288 aa）
Chain B 1–288（288 aa）
Chain C 1–288（288 aa）
Chain D 1–288（288 aa）
Not recorded MG MAGNESIUM ION × 4 ZN ZINC ION × 4 OZ1 4-amino-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-6-(6-hydroxyhexyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 6.2
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.80 Å R-free 0.516
6PUY Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ426 (compound 4d) Deposited 2019-07-18 Different ligand/ion Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 4 PDB declaration: hexameric
Chain A 1–288（288 aa）
Chain B 1–288（288 aa）
Chain C 1–288（288 aa）
Chain D 1–288（288 aa）
Not recorded MG MAGNESIUM ION × 2 ZN ZINC ION × 2 OZ1 4-amino-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-6-(6-hydroxyhexyl)-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
Resolution 2.80 Å R-free 0.516
6PUY Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ426 (compound 4d) Deposited 2019-07-18 Different ligand/ion Different structure-quality metrics Assembly 3 Insufficient information Homooligomer；Protein × 4 PDB declaration: hexameric
Chain A 1–288（288 aa）
Chain B 1–288（288 aa）
Chain C 1–288（288 aa）
Chain D 1–288（288 aa）
Not recorded MG MAGNESIUM ION × 2 ZN ZINC ION × 2 OZ1 4-amino-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-6-(6-hydroxyhexyl)-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
Resolution 2.80 Å R-free 0.516
6U8Q CryoEM structure of HIV-1 cleaved synaptic complex (CSC) intasome Deposited 2019-09-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 12 PDB declaration: hexadecameric
Chain A 1–288（288 aa）
Chain B 1–288（288 aa）
Chain C 1–288（288 aa）
Chain D 1–288（288 aa）
Chain I 1–288（288 aa）
Chain J 1–288（288 aa）
Chain K 1–288（288 aa）
Chain L 1–288（288 aa）
Chain M 1–288（288 aa）
Chain N 1–288（288 aa）
Chain O 1–288（288 aa）
Chain P 1–288（288 aa）
Not recorded MG MAGNESIUM ION × 4 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 4.67 Å
6UM8 HIV Integrase in complex with Compound-14 Deposited 2019-10-09 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 57–212（156 aa）
Chain B 57–212（156 aa）
Not recorded 1PE PENTAETHYLENE GLYCOL × 4 PEG DI(HYDROXYETHYL)ETHER × 2 QCG (2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid × 2 SO4 SULFATE ION × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；2.0 M ammonium sulfate and 100 mM citric acid pH 3.5
Resolution 2.33 Å R-free 0.220
6V3K Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ419 (compound 4c) Deposited 2019-11-25 Different ligand/ion Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 8 PDB declaration: dodecameric
Chain A 1–288（288 aa）
Chain B 1–288（288 aa）
Chain C 1–288（288 aa）
Chain D 1–288（288 aa）
Not recorded MG MAGNESIUM ION × 4 ZN ZINC ION × 4 QUW 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-(5-oxidanylpentyl)-1,8-naphthyridine-3-carboxamide × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 6.2
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.40 Å R-free 0.555
6V3K Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ419 (compound 4c) Deposited 2019-11-25 Different ligand/ion Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 4 PDB declaration: hexameric
Chain A 1–288（288 aa）
Chain B 1–288（288 aa）
Chain C 1–288（288 aa）
Chain D 1–288（288 aa）
Not recorded MG MAGNESIUM ION × 2 ZN ZINC ION × 2 QUW 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-(5-oxidanylpentyl)-1,8-naphthyridine-3-carboxamide × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 6.2
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.40 Å R-free 0.555
6V3K Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ419 (compound 4c) Deposited 2019-11-25 Different ligand/ion Different structure-quality metrics Assembly 3 Insufficient information Homooligomer；Protein × 4 PDB declaration: hexameric
Chain A 1–288（288 aa）
Chain B 1–288（288 aa）
Chain C 1–288（288 aa）
Chain D 1–288（288 aa）
Not recorded MG MAGNESIUM ION × 2 ZN ZINC ION × 2 QUW 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-(5-oxidanylpentyl)-1,8-naphthyridine-3-carboxamide × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 6.2
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.40 Å R-free 0.555
6VQS HIV Integrase Core domain (IN) in complex with [5-(3-fluorophenyl)-1-benzofuran-3-yl]acetic acid Deposited 2020-02-05 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 50–212（163 aa） Fragment：core domain (UNP residues 50-212)
Not recorded SO4 SULFATE ION × 6 IOD IODIDE ION × 8 R7J [5-(3-fluorophenyl)-1-benzofuran-3-yl]acetic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；294 K；2.2 M ammonium sulfate, 100 mM potassium iodide
Resolution 2.38 Å R-free 0.269
7L1P HIV Integrase Core domain (IN) in complex with dimer-spanning ligand Deposited 2020-12-15 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 50–212（163 aa） Fragment：UNP residues 50-212
Chain B 50–212（163 aa） Fragment：UNP residues 50-212
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) R2A (2-{[3-(4-{2-[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzene-1-carbonyl)amino]ethyl}piperazine-1-carbonyl)phenyl]ethynyl}-5-methyl-1-benzofuran-3-yl)acetic acid × 1 IOD IODIDE ION × 6 SO4 SULFATE ION × 7 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；294 K；2.2 M ammonium sulfate, 100 mM potassium iodide
Resolution 1.85 Å R-free 0.284
7L23 HIV Integrase core domain in complex with inhibitor 2-(5-(3-fluorophenyl)-2-(2-(thiophen-2-yl)ethynyl)-1- benzofuran-3-yl)ethanoic acid Deposited 2020-12-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 57–206（150 aa） Fragment：UNP residues 57-206
Not recorded SO4 SULFATE ION × 4 IOD IODIDE ION × 10 XFS 3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzoic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；294 K；2.2 M ammonium sulfate, 100 mM potassium iodide
Resolution 2.26 Å R-free 0.280
7LQP Rapid development of potent inhibitors of the HIV integrase-LEDGF interaction by fragment-linking using off-rate screening Deposited 2021-02-15 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 57–212（156 aa） Fragment：core domain (UNP residues 57-212)
Chain B 57–212（156 aa） Fragment：core domain (UNP residues 57-212)
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) IOD IODIDE ION × 6 SO4 SULFATE ION × 12 YAV 2-[2-[2-[3-[2-[2-[2-[[3-[2-[3-(2-hydroxy-2-oxoethyl)-5-methyl-1-benzofuran-2-yl]ethynyl]phenyl]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]ethynyl]-5-methyl-1-benzofuran-3-yl]ethanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；2.2 M ammonium sulfate, 100 mM sodium iodide
Resolution 2.07 Å R-free 0.239
7RQ0 HIV Integrase CORE domain in complex with 2-{2-[2-(3-{[4-(2-{[(3-{2-[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)methyl]amino}ethyl)piperazin-1-yl]methyl}phenyl)ethynyl]-5-methyl-1-benzofuran-3-yl}acetic acid Deposited 2021-08-05 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 50–212（163 aa） Fragment：CORE domain (UNP residues 50-212)
Chain B 50–212（163 aa） Fragment：CORE domain (UNP residues 50-212)
Not recorded SO4 SULFATE ION × 6 IOD IODIDE ION × 5 6I2 {2-[(3-{[4-(2-{[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)methyl]amino}ethyl)piperazin-1-yl]methyl}phenyl)ethynyl]-5-methyl-1-benzofuran-3-yl}acetic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；2.2 M ammonium sulfate, pH 7.0, 100 mM potassium iodide
Resolution 1.95 Å R-free 0.270
7SIA HIV Integrase core domain in complex with inhibitor 2-[2-(2-{3-[(4-{2-[(3-{2-[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)formamido]ethyl}piperazin-1-yl)methyl]phenyl}ethynyl)-5-methyl-1-benzofuran-3-yl]acetic acid Deposited 2021-10-12 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 50–212（163 aa） Fragment：core domain (UNP residues 50-212)
Chain B 50–212（163 aa） Fragment：core domain (UNP residues 50-212)
Not recorded 9I4 (2-{[3-({4-[2-(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzamido)ethyl]piperazin-1-yl}methyl)phenyl]ethynyl}-5-methyl-1-benzofuran-3-yl)acetic acid × 1 IOD IODIDE ION × 4 SO4 SULFATE ION × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；2.2 M ammonium sulfate, 100 mM potassium iodide
Resolution 1.85 Å R-free 0.264
7T9H HIV Integrase in complex with Compound-15 Deposited 2021-12-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 47–212（166 aa）
Chain B 47–212（166 aa）
Not recorded MG MAGNESIUM ION × 2 GE7 (2S)-tert-butoxy[2-methyl-4-(4-methylphenyl)quinolin-3-yl]acetic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；4.6%(w/v) PEG 3350, 261 mM ammonium acetate, 0.81% glycerol(v/v), 91 mM magnesium chloride and 100 mM MES pH 6.0
Resolution 2.53 Å R-free 0.273
7T9O HIV Integrase in complex with Compound-25 Deposited 2021-12-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 47–209（163 aa）
Not recorded SO4 SULFATE ION × 6 GEI (2S)-tert-butoxy[4-(4,4-dimethylpiperidin-1-yl)-5-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,6-dimethylpyridin-3-yl]acetic acid × 2 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；4.6%(w/v) PEG 3350, 261 mM ammonium acetate, 0.81% glycerol(v/v), 91 mM magnesium chloride and 100 mM MES pH 6.0
Resolution 1.95 Å R-free 0.219
7U2U CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH Compound-2a AKA (2S)-2-(TERT-BUTOXY)-2-[7-(4,4-DIMETHYLPIPE RIDIN-1-YL)-8-{4-[2-(4-FLUOROPHENYL)ETHOXY]PHENYL}-2,5-DIM ETHYLIMIDAZO[1,2-A]PYRIDIN-6-YL]ACETIC ACID Deposited 2022-02-24 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 50–209（160 aa）
Not recorded KZD (2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid × 2 SO4 SULFATE ION × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.2-0.18M Ammonium Sulfate, 100mM Na acetate pH 4.6-5.0
Resolution 1.84 Å R-free 0.211
7UOQ CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH (2S)-2-(TERT-BUTOXY)-2-(5-{2-[(2-CHLORO-6-M ETHYLPHENYL)METHYL]-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL}-4- (4,4-DIMETHYLPIPERIDIN-1-YL)-2-METHYLPYRIDIN-3-YL)ACETIC ACID Deposited 2022-04-13 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 50–209（160 aa）
Mutation：C56S, F139D, F185H O20 (2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid × 2 SO4 SULFATE ION × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.6；293 K；0.2-0.18M Ammonium Sulfate, 100mM Na acetate
Resolution 1.89 Å R-free 0.224
8D3S HIV-1 Integrase Catalytic Core Domain F185H Mutant Complexed with BKC-110 Deposited 2022-06-01 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 50–212（163 aa）
Mutation：F185H 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 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.1 M ammonium sulfate, 0.1 M sodium cacodylate trihydrate, pH 6.5, 10% PEG8000, 5 mM DTT
Resolution 1.84 Å R-free 0.274
8S9Q HIV-1 Integrase Catalytic Core Domain (CCD) F185H Mutant Complexed with STP03-0404 Deposited 2023-03-29 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 50–212（163 aa）
Not recorded 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 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.1 M (NH4)2SO4, 0.1 M sodium cacodylate (pH = 6.5), 10% PEG 8000, 5 mM DTT
Resolution 2.26 Å R-free 0.293

103 other PDB entries and 112 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name Q76353_9HIV1
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 96–383； UniProt 1–288 Author chain B； PDBConstruct 96–383； UniProt 1–288 Author chain C； PDBConstruct 96–383； UniProt 1–288 Author chain D； PDBConstruct 96–383； UniProt 1–288

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 6puz

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 6puz
Download Download
▼

2. Structure Basics 2. Structure Basics

Entry ID entry_id6puz
Deposition date deposition_date2019-07-18
Structure title titleStructure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ446 (compound 4f)
Keywords keywordsintegrase, intasome, transposition, VIRAL PROTEIN-DNA complex; VIRAL PROTEIN/DNA
Experimental Method methodELECTRON MICROSCOPY
▼

3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier30.30 Å
Radius of gyration Rg (electron density) rg_electron29.78 Å
Forward intensity I(0) i0120692000.00
Molecular weight molecular_weight81045.0 kDa
Excluded volume excluded_volume99027 ų
Envelope volume envelope_volume131170 ų
Hydration-shell volume shell_volume37286 ų
Envelope diameter envelope_diameter106.2 Å
Shell Rg shell_rg36.32 Å
Envelope Rg envelope_rg30.11 Å
Shape Rg shape_rg29.76 Å
Total Rg total_rg30.41 Å
Total atoms total_atoms5660
Residues n_residues651
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
▼

4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax100.1 Å
Rg (real space) rg_real30.25 Å
Rg uncertainty (real space) rg_real_error0.78 Å
I(0) (real space) i0_real1.2070e+08
I(0) uncertainty (real space) i0_real_error1.9500e+06
Rg (reciprocal space) rg_reciprocal30.28 Å
I(0) (reciprocal space) i0_reciprocal120700000.0000
Solution quality estimate total_estimate0.8875
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary38.5 Å
Skewness Skewness skewness0.302
Kurtosis Kurtosis kurtosis-0.221
Angular range angular_range— – 0.2600 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha11550000.0000
Real-space data points n_real_points53
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.867; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.935
▶

5. Crystallography and Experiment 5. Crystallography & Experiment

▶

6. Entities and Polymers Entities & Polymers (7)

▼

7. Fold Classification (SCOP + CATH) 1 domains

CATH v4.4 (1 domains)

Domain ID domain_id6puzD00
Class class2 — Mainly Beta
Architecture architecture30 — Roll
Topology topology30 — SH3 type barrels.
Homologous superfamily homologous superfamily10 — Integrase, C-terminal domain superfamily, retroviral
▶

8. Citations (1)

▶

9. Files and Curves (10)