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5mf6

Human Sirt6 in complex with activator UBCS039

Method: X-RAY DIFFRACTION Dmax: 84.1 Å Quality: GOOD
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1. Protein Identity and Related Structures Protein Identity & Related Structures

NAD-dependent protein deacetylase sirtuin-6

Homo sapiens

UniProt Q8N6T7

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain A； UniProt 8–308 Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 SO4 SULFATE ION × 4 EDO 1,2-ETHANEDIOL × 2 PGE TRIETHYLENE GLYCOL × 1 7M2 (4~{R})-4-pyridin-3-yl-4,5-dihydropyrrolo[1,2-a]quinoxaline × 1 X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, Bis-Tris buffer pH 5.7 Resolution 1.87 Å R-free 0.220
2 Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain B； UniProt 8–308 Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 SO4 SULFATE ION × 4 EDO 1,2-ETHANEDIOL × 1 7M2 (4~{R})-4-pyridin-3-yl-4,5-dihydropyrrolo[1,2-a]quinoxaline × 1 X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, Bis-Tris buffer pH 5.7 Resolution 1.87 Å R-free 0.220

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 5MF6 Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
3K35 Crystal Structure of Human SIRT6 Deposited 2009-10-01 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 3–318（316 aa）
Not recorded ZN ZINC ION × 1 APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 SO4 SULFATE ION × 4 UNX UNKNOWN LIGAND × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；293 K；2M NH4SO4, 2%PEG400, 0.1M Bis-Tris pH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K
Resolution 2.00 Å R-free 0.267
3K35 Crystal Structure of Human SIRT6 Deposited 2009-10-01 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 3–318（316 aa）
Not recorded ZN ZINC ION × 1 APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 SO4 SULFATE ION × 2 UNX UNKNOWN LIGAND × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；293 K；2M NH4SO4, 2%PEG400, 0.1M Bis-Tris pH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K
Resolution 2.00 Å R-free 0.267
3K35 Crystal Structure of Human SIRT6 Deposited 2009-10-01 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 3–318（316 aa）
Not recorded ZN ZINC ION × 1 APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 SO4 SULFATE ION × 1 UNX UNKNOWN LIGAND × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；293 K；2M NH4SO4, 2%PEG400, 0.1M Bis-Tris pH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K
Resolution 2.00 Å R-free 0.267
3K35 Crystal Structure of Human SIRT6 Deposited 2009-10-01 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 3–318（316 aa）
Not recorded ZN ZINC ION × 1 APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 SO4 SULFATE ION × 2 UNX UNKNOWN LIGAND × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；293 K；2M NH4SO4, 2%PEG400, 0.1M Bis-Tris pH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K
Resolution 2.00 Å R-free 0.267
3K35 Crystal Structure of Human SIRT6 Deposited 2009-10-01 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain E 3–318（316 aa）
Not recorded ZN ZINC ION × 1 APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 SO4 SULFATE ION × 2 UNX UNKNOWN LIGAND × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；293 K；2M NH4SO4, 2%PEG400, 0.1M Bis-Tris pH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K
Resolution 2.00 Å R-free 0.267
3K35 Crystal Structure of Human SIRT6 Deposited 2009-10-01 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain F 3–318（316 aa）
Not recorded ZN ZINC ION × 1 APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 SO4 SULFATE ION × 2 UNX UNKNOWN LIGAND × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；293 K；2M NH4SO4, 2%PEG400, 0.1M Bis-Tris pH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K
Resolution 2.00 Å R-free 0.267
3K35 Crystal Structure of Human SIRT6 Deposited 2009-10-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 7 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric
Chain A 3–318（316 aa）
Chain B 3–318（316 aa）
Chain C 3–318（316 aa）
Chain D 3–318（316 aa）
Chain E 3–318（316 aa）
Chain F 3–318（316 aa）
Not recorded ZN ZINC ION × 6 APR ADENOSINE-5-DIPHOSPHORIBOSE × 6 SO4 SULFATE ION × 13 UNX UNKNOWN LIGAND × 18 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；293 K；2M NH4SO4, 2%PEG400, 0.1M Bis-Tris pH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K
Resolution 2.00 Å R-free 0.267
3PKI Human SIRT6 crystal structure in complex with ADP ribose Deposited 2010-11-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–355（354 aa）
Mutation：K265E UNX UNKNOWN LIGAND × 2 ZN ZINC ION × 1 AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 SO4 SULFATE ION × 5 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.8；297 K；2M NH4SO4, 2%PEG400, 0.1M BIS-TRIS pH5.8, temperature 297K
Resolution 2.04 Å R-free 0.213
3PKI Human SIRT6 crystal structure in complex with ADP ribose Deposited 2010-11-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–355（354 aa）
Mutation：K265E UNX UNKNOWN LIGAND × 6 ZN ZINC ION × 1 AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.8；297 K；2M NH4SO4, 2%PEG400, 0.1M BIS-TRIS pH5.8, temperature 297K
Resolution 2.04 Å R-free 0.213
3PKI Human SIRT6 crystal structure in complex with ADP ribose Deposited 2010-11-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 2–355（354 aa）
Mutation：K265E UNX UNKNOWN LIGAND × 7 ZN ZINC ION × 1 AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.8；297 K；2M NH4SO4, 2%PEG400, 0.1M BIS-TRIS pH5.8, temperature 297K
Resolution 2.04 Å R-free 0.213
3PKI Human SIRT6 crystal structure in complex with ADP ribose Deposited 2010-11-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 2–355（354 aa）
Mutation：K265E UNX UNKNOWN LIGAND × 3 ZN ZINC ION × 1 AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.8；297 K；2M NH4SO4, 2%PEG400, 0.1M BIS-TRIS pH5.8, temperature 297K
Resolution 2.04 Å R-free 0.213
3PKI Human SIRT6 crystal structure in complex with ADP ribose Deposited 2010-11-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain E 2–355（354 aa）
Mutation：K265E UNX UNKNOWN LIGAND × 2 ZN ZINC ION × 1 AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 SO4 SULFATE ION × 6 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.8；297 K；2M NH4SO4, 2%PEG400, 0.1M BIS-TRIS pH5.8, temperature 297K
Resolution 2.04 Å R-free 0.213
3PKI Human SIRT6 crystal structure in complex with ADP ribose Deposited 2010-11-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain F 2–355（354 aa）
Mutation：K265E UNX UNKNOWN LIGAND × 6 ZN ZINC ION × 1 AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.8；297 K；2M NH4SO4, 2%PEG400, 0.1M BIS-TRIS pH5.8, temperature 297K
Resolution 2.04 Å R-free 0.213
3PKI Human SIRT6 crystal structure in complex with ADP ribose Deposited 2010-11-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 7 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric
Chain A 2–355（354 aa）
Chain B 2–355（354 aa）
Chain C 2–355（354 aa）
Mutation：K265E Mutation：K265E Mutation：K265E UNX UNKNOWN LIGAND × 15 ZN ZINC ION × 3 AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 3 SO4 SULFATE ION × 12 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.8；297 K；2M NH4SO4, 2%PEG400, 0.1M BIS-TRIS pH5.8, temperature 297K
Resolution 2.04 Å R-free 0.213
3PKI Human SIRT6 crystal structure in complex with ADP ribose Deposited 2010-11-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 8 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric
Chain D 2–355（354 aa）
Chain E 2–355（354 aa）
Chain F 2–355（354 aa）
Mutation：K265E Mutation：K265E Mutation：K265E UNX UNKNOWN LIGAND × 11 ZN ZINC ION × 3 AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 3 SO4 SULFATE ION × 11 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.8；297 K；2M NH4SO4, 2%PEG400, 0.1M BIS-TRIS pH5.8, temperature 297K
Resolution 2.04 Å R-free 0.213
3PKJ Human SIRT6 crystal structure in complex with 2'-N-Acetyl ADP ribose Deposited 2010-11-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–355（354 aa）
Mutation：K267E A2N [(2R,3S,4R,5R)-4-(acetylamino)-3,5-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate × 1 ZN ZINC ION × 1 SO4 SULFATE ION × 1 UNX UNKNOWN LIGAND × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；297 K；2M NH4SO4, 2%PEG400, 0.1M BIS-TRIS PH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 297K
Resolution 2.12 Å R-free 0.265
3PKJ Human SIRT6 crystal structure in complex with 2'-N-Acetyl ADP ribose Deposited 2010-11-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–355（354 aa）
Mutation：K267E A2N [(2R,3S,4R,5R)-4-(acetylamino)-3,5-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate × 1 ZN ZINC ION × 1 SO4 SULFATE ION × 3 UNX UNKNOWN LIGAND × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；297 K；2M NH4SO4, 2%PEG400, 0.1M BIS-TRIS PH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 297K
Resolution 2.12 Å R-free 0.265
3PKJ Human SIRT6 crystal structure in complex with 2'-N-Acetyl ADP ribose Deposited 2010-11-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 2–355（354 aa）
Mutation：K267E A2N [(2R,3S,4R,5R)-4-(acetylamino)-3,5-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate × 1 ZN ZINC ION × 1 SO4 SULFATE ION × 1 UNX UNKNOWN LIGAND × 12 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；297 K；2M NH4SO4, 2%PEG400, 0.1M BIS-TRIS PH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 297K
Resolution 2.12 Å R-free 0.265
3PKJ Human SIRT6 crystal structure in complex with 2'-N-Acetyl ADP ribose Deposited 2010-11-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 2–355（354 aa）
Mutation：K267E A2N [(2R,3S,4R,5R)-4-(acetylamino)-3,5-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate × 1 ZN ZINC ION × 1 SO4 SULFATE ION × 1 UNX UNKNOWN LIGAND × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；297 K；2M NH4SO4, 2%PEG400, 0.1M BIS-TRIS PH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 297K
Resolution 2.12 Å R-free 0.265
3PKJ Human SIRT6 crystal structure in complex with 2'-N-Acetyl ADP ribose Deposited 2010-11-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain E 2–355（354 aa）
Mutation：K267E A2N [(2R,3S,4R,5R)-4-(acetylamino)-3,5-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate × 1 ZN ZINC ION × 1 SO4 SULFATE ION × 3 UNX UNKNOWN LIGAND × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；297 K；2M NH4SO4, 2%PEG400, 0.1M BIS-TRIS PH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 297K
Resolution 2.12 Å R-free 0.265
3PKJ Human SIRT6 crystal structure in complex with 2'-N-Acetyl ADP ribose Deposited 2010-11-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain F 2–355（354 aa）
Mutation：K267E A2N [(2R,3S,4R,5R)-4-(acetylamino)-3,5-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate × 1 ZN ZINC ION × 1 SO4 SULFATE ION × 3 UNX UNKNOWN LIGAND × 8 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；297 K；2M NH4SO4, 2%PEG400, 0.1M BIS-TRIS PH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 297K
Resolution 2.12 Å R-free 0.265
3PKJ Human SIRT6 crystal structure in complex with 2'-N-Acetyl ADP ribose Deposited 2010-11-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 7 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric
Chain A 2–355（354 aa）
Chain B 2–355（354 aa）
Chain C 2–355（354 aa）
Chain D 2–355（354 aa）
Chain E 2–355（354 aa）
Chain F 2–355（354 aa）
Mutation：K267E Mutation：K267E Mutation：K267E Mutation：K267E Mutation：K267E Mutation：K267E A2N [(2R,3S,4R,5R)-4-(acetylamino)-3,5-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate × 6 ZN ZINC ION × 6 SO4 SULFATE ION × 12 UNX UNKNOWN LIGAND × 35 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；297 K；2M NH4SO4, 2%PEG400, 0.1M BIS-TRIS PH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 297K
Resolution 2.12 Å R-free 0.265
3ZG6 The novel de-long chain fatty acid function of human sirt6 Deposited 2012-12-15 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–296（296 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 1-296
Not recorded ZN ZINC ION × 1 APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.20 Å R-free 0.236
5MFP Human Sirt6 in complex with activator UBCS58 Deposited 2016-11-18 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 8–308（301 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 SO4 SULFATE ION × 5 EDO 1,2-ETHANEDIOL × 2 PG4 TETRAETHYLENE GLYCOL × 1 7M5 4-pyridin-3-ylpyrrolo[1,2-a]quinoxaline × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.98 Å R-free 0.185
5MFP Human Sirt6 in complex with activator UBCS58 Deposited 2016-11-18 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 8–308（301 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 SO4 SULFATE ION × 4 EDO 1,2-ETHANEDIOL × 2 7M5 4-pyridin-3-ylpyrrolo[1,2-a]quinoxaline × 1 PGE TRIETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.98 Å R-free 0.185
5MFZ Human Sirt6 in complex with small molecule UBCS40 Deposited 2016-11-19 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 SO4 SULFATE ION × 3 7M9 1-pyrrolo[1,2-a]quinoxalin-4-ylnaphthalen-2-ol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 2.10 Å R-free 0.208
5MFZ Human Sirt6 in complex with small molecule UBCS40 Deposited 2016-11-19 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 SO4 SULFATE ION × 5 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 2.10 Å R-free 0.208
5MGN Human Sirt6 in complex with activator UBCS38 Deposited 2016-11-21 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 8–308（301 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 SO4 SULFATE ION × 5 EDO 1,2-ETHANEDIOL × 1 7N2 (4~{R})-4-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-4~{H}-pyrrolo[1,2-a]quinoxaline × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 2.07 Å R-free 0.192
5MGN Human Sirt6 in complex with activator UBCS38 Deposited 2016-11-21 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 8–308（301 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 SO4 SULFATE ION × 4 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 2.07 Å R-free 0.192
5X16 Sirt6 apo structure Deposited 2017-01-24 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 3–318（316 aa） Fragment：UNP residues 3-318
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 TBU TERTIARY-BUTYL ALCOHOL × 2 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277.15 K；0.1M Sodium citrate tribasic dihydrate pH 5.6, 35% v/v tert-Butanol
Resolution 1.97 Å R-free 0.232
5Y2F Human SIRT6 in complex with allosteric activator MDL-801 Deposited 2017-07-25 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 3–318（316 aa） Fragment：UNP RESIDUES 3-318
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 8L9 5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid × 1 ZN ZINC ION × 1 GOL GLYCEROL × 5 SO4 SULFATE ION × 7 PEG DI(HYDROXYETHYL)ETHER × 1 HDR HEXADECANE-1-SULFINIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；291.15 K；0.2 M (NH4)2SO4, 0.1 M Mes pH 6.5, 20% W/v PEG 8000
Resolution 2.53 Å R-free 0.217
6HOY Human Sirt6 in complex with ADP-ribose and the inhibitor trichostatin A Deposited 2018-09-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 PG4 TETRAETHYLENE GLYCOL × 1 EDO 1,2-ETHANEDIOL × 1 SO4 SULFATE ION × 4 TSN TRICHOSTATIN A × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.70 Å R-free 0.185
6HOY Human Sirt6 in complex with ADP-ribose and the inhibitor trichostatin A Deposited 2018-09-18 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 PG4 TETRAETHYLENE GLYCOL × 1 EDO 1,2-ETHANEDIOL × 2 SO4 SULFATE ION × 3 TSN TRICHOSTATIN A × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.70 Å R-free 0.185
6QCD Human Sirt6 in complex with ADP-ribose and the activator quercetin Deposited 2018-12-27 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 SO4 SULFATE ION × 5 QUE 3,5,7,3',4'-PENTAHYDROXYFLAVONE × 1 EDO 1,2-ETHANEDIOL × 2 PG4 TETRAETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.84 Å R-free 0.202
6QCD Human Sirt6 in complex with ADP-ribose and the activator quercetin Deposited 2018-12-27 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 SO4 SULFATE ION × 4 QUE 3,5,7,3',4'-PENTAHYDROXYFLAVONE × 1 PGE TRIETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.84 Å R-free 0.202
6QCE Human Sirt6 in complex with ADP-ribose and the activator isoquercetin Deposited 2018-12-27 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 SO4 SULFATE ION × 5 HW2 isoquercetin × 1 EDO 1,2-ETHANEDIOL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.90 Å R-free 0.187
6QCE Human Sirt6 in complex with ADP-ribose and the activator isoquercetin Deposited 2018-12-27 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 SO4 SULFATE ION × 4 HW2 isoquercetin × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.90 Å R-free 0.187
6QCH Human Sirt6 in complex with ADP-ribose and the activator cyanidin Deposited 2018-12-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 EDO 1,2-ETHANEDIOL × 3 SO4 SULFATE ION × 4 HWB cyanidin × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 2.10 Å R-free 0.200
6QCH Human Sirt6 in complex with ADP-ribose and the activator cyanidin Deposited 2018-12-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 EDO 1,2-ETHANEDIOL × 1 SO4 SULFATE ION × 6 HWB cyanidin × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 2.10 Å R-free 0.200
6QCJ Human Sirt6 in complex with ADP-ribose and the inhibitor catechin gallate Deposited 2018-12-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 13–308（296 aa）
Chain B 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 2 ZN ZINC ION × 2 EDO 1,2-ETHANEDIOL × 1 SO4 SULFATE ION × 7 XEG (2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 2.01 Å R-free 0.199
6XUY Human Sirt6 13-308 in complex with ADP-ribose Deposited 2020-01-21 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 PGE TRIETHYLENE GLYCOL × 1 SO4 SULFATE ION × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；100 mM Bis-Tris pH 5.7, 1.6 M (NH4)2SO4, and 10% PEG 400
Resolution 2.13 Å R-free 0.179
6XUY Human Sirt6 13-308 in complex with ADP-ribose Deposited 2020-01-21 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；100 mM Bis-Tris pH 5.7, 1.6 M (NH4)2SO4, and 10% PEG 400
Resolution 2.13 Å R-free 0.179
6XV1 Human Sirt6 13-308 in complex with ADP-ribose and the activator MDL-801 Deposited 2020-01-21 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 8L9 5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid × 1 SO4 SULFATE ION × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；100 mM Bis-Tris pH 5.7, 1.6 M (NH4)2SO4, and 10% PEG 400
Resolution 1.95 Å R-free 0.165
6XV1 Human Sirt6 13-308 in complex with ADP-ribose and the activator MDL-801 Deposited 2020-01-21 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；100 mM Bis-Tris pH 5.7, 1.6 M (NH4)2SO4, and 10% PEG 400
Resolution 1.95 Å R-free 0.165
6XV6 Human Sirt6 3-318 in complex with ADP-ribose Deposited 2020-01-21 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 3–318（316 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 NCA NICOTINAMIDE × 1 GOL GLYCEROL × 2 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；85 mM HEPES pH 7.5, 85 mM sodium chloride, 1.36 M (NH4)2SO4, 15% glycerol
Resolution 1.75 Å R-free 0.225
6XV6 Human Sirt6 3-318 in complex with ADP-ribose Deposited 2020-01-21 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 3–318（316 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 NCA NICOTINAMIDE × 1 GOL GLYCEROL × 2 SO4 SULFATE ION × 7 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；85 mM HEPES pH 7.5, 85 mM sodium chloride, 1.36 M (NH4)2SO4, 15% glycerol
Resolution 1.75 Å R-free 0.225
6XV6 Human Sirt6 3-318 in complex with ADP-ribose Deposited 2020-01-21 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 3–318（316 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 NCA NICOTINAMIDE × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；85 mM HEPES pH 7.5, 85 mM sodium chloride, 1.36 M (NH4)2SO4, 15% glycerol
Resolution 1.75 Å R-free 0.225
6XV6 Human Sirt6 3-318 in complex with ADP-ribose Deposited 2020-01-21 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 3–318（316 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 NCA NICOTINAMIDE × 1 GOL GLYCEROL × 1 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；85 mM HEPES pH 7.5, 85 mM sodium chloride, 1.36 M (NH4)2SO4, 15% glycerol
Resolution 1.75 Å R-free 0.225
6XV6 Human Sirt6 3-318 in complex with ADP-ribose Deposited 2020-01-21 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain E 3–318（316 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 NCA NICOTINAMIDE × 1 GOL GLYCEROL × 1 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；85 mM HEPES pH 7.5, 85 mM sodium chloride, 1.36 M (NH4)2SO4, 15% glycerol
Resolution 1.75 Å R-free 0.225
6XV6 Human Sirt6 3-318 in complex with ADP-ribose Deposited 2020-01-21 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain F 3–318（316 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 NCA NICOTINAMIDE × 1 GOL GLYCEROL × 2 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；85 mM HEPES pH 7.5, 85 mM sodium chloride, 1.36 M (NH4)2SO4, 15% glycerol
Resolution 1.75 Å R-free 0.225
6XVG Human Sirt6 3-318 in complex with ADP-ribose and the activator MDL-801 Deposited 2020-01-22 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 3–318（316 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 GOL GLYCEROL × 1 8L9 5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；85 mM HEPES pH 7.5, 85 mM sodium chloride, 1.36 M (NH4)2SO4, 15% glycerol
Resolution 2.10 Å R-free 0.230
6XVG Human Sirt6 3-318 in complex with ADP-ribose and the activator MDL-801 Deposited 2020-01-22 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 3–318（316 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 GOL GLYCEROL × 1 8L9 5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid × 1 SO4 SULFATE ION × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；85 mM HEPES pH 7.5, 85 mM sodium chloride, 1.36 M (NH4)2SO4, 15% glycerol
Resolution 2.10 Å R-free 0.230
6XVG Human Sirt6 3-318 in complex with ADP-ribose and the activator MDL-801 Deposited 2020-01-22 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 3–318（316 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 GOL GLYCEROL × 3 8L9 5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；85 mM HEPES pH 7.5, 85 mM sodium chloride, 1.36 M (NH4)2SO4, 15% glycerol
Resolution 2.10 Å R-free 0.230
6XVG Human Sirt6 3-318 in complex with ADP-ribose and the activator MDL-801 Deposited 2020-01-22 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 3–318（316 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 GOL GLYCEROL × 1 8L9 5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；85 mM HEPES pH 7.5, 85 mM sodium chloride, 1.36 M (NH4)2SO4, 15% glycerol
Resolution 2.10 Å R-free 0.230
6XVG Human Sirt6 3-318 in complex with ADP-ribose and the activator MDL-801 Deposited 2020-01-22 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain E 3–318（316 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 GOL GLYCEROL × 2 8L9 5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；85 mM HEPES pH 7.5, 85 mM sodium chloride, 1.36 M (NH4)2SO4, 15% glycerol
Resolution 2.10 Å R-free 0.230
6XVG Human Sirt6 3-318 in complex with ADP-ribose and the activator MDL-801 Deposited 2020-01-22 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain F 3–318（316 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 8L9 5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；85 mM HEPES pH 7.5, 85 mM sodium chloride, 1.36 M (NH4)2SO4, 15% glycerol
Resolution 2.10 Å R-free 0.230
6ZU4 Human Sirt6 13-308 in complex with ADP-ribose and the activator fluvastatin Deposited 2020-07-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 13–308（296 aa）
Chain B 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 2 ZN ZINC ION × 2 GOL GLYCEROL × 2 SO4 SULFATE ION × 9 115 (3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；100 mM Bis-Tris pH 5.7, 1.6 M (NH4)2SO4, and 10% PEG 400
Resolution 2.46 Å R-free 0.205
7CL0 Crystal structure of human SIRT6 Deposited 2020-07-20 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–355（355 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 SO4 SULFATE ION × 8 EDO 1,2-ETHANEDIOL × 8 G4U tetradecanethial × 1 PEG DI(HYDROXYETHYL)ETHER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；291.15 K；0.2 M (NH4)2SO4, 0.1 M Mes pH 6.5, 20% W/v PEG 8000
Resolution 2.53 Å R-free 0.248
7CL1 Human SIRT6 in complex with allosteric activator MDL-801 (3.2A) Deposited 2020-07-20 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–355（355 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 8L9 5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid × 1 GOL GLYCEROL × 4 SO4 SULFATE ION × 2 PEG DI(HYDROXYETHYL)ETHER × 1 G4X hexadecanethial × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291.15 K；0.2 M (NH4)2SO4, 0.1 M Mes pH 6.5, 20% W/v PEG 8000
Resolution 3.20 Å R-free 0.220
8AK5 Human Sirt6 in complex with ADP-ribose and fragment pyroglutamic acid Deposited 2022-07-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 PCA PYROGLUTAMIC ACID × 1 EDO 1,2-ETHANEDIOL × 1 PGE TRIETHYLENE GLYCOL × 1 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 2.12 Å R-free 0.222
8AK5 Human Sirt6 in complex with ADP-ribose and fragment pyroglutamic acid Deposited 2022-07-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 PCA PYROGLUTAMIC ACID × 1 SO4 SULFATE ION × 3 PEG DI(HYDROXYETHYL)ETHER × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 2.12 Å R-free 0.222
8AK6 Human Sirt6 in complex with ADP-ribose and fragment sulfamethoxazole Deposited 2022-07-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 08D Sulfamethoxazole × 1 PEG DI(HYDROXYETHYL)ETHER × 1 EDO 1,2-ETHANEDIOL × 3 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.98 Å R-free 0.222
8AK6 Human Sirt6 in complex with ADP-ribose and fragment sulfamethoxazole Deposited 2022-07-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 08D Sulfamethoxazole × 1 EDO 1,2-ETHANEDIOL × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.98 Å R-free 0.222
8AK7 Human Sirt6 in complex with ADP-ribose and fragment 6-O-methylguanine Deposited 2022-07-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 6GO 6-O-methylguanine × 1 EDO 1,2-ETHANEDIOL × 1 PG4 TETRAETHYLENE GLYCOL × 1 PEG DI(HYDROXYETHYL)ETHER × 1 SO4 SULFATE ION × 6 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.81 Å R-free 0.233
8AK7 Human Sirt6 in complex with ADP-ribose and fragment 6-O-methylguanine Deposited 2022-07-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 6GO 6-O-methylguanine × 1 PEG DI(HYDROXYETHYL)ETHER × 1 SO4 SULFATE ION × 3 CL CHLORIDE ION × 2 PGE TRIETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.81 Å R-free 0.233
8AK8 Human Sirt6 in complex with ADP-ribose and fragment 4-hydroxybenzamide Deposited 2022-07-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 PEG DI(HYDROXYETHYL)ETHER × 2 P6G HEXAETHYLENE GLYCOL × 1 SO4 SULFATE ION × 4 HBD 4-HYDROXYBENZAMIDE × 1 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.73 Å R-free 0.193
8AK8 Human Sirt6 in complex with ADP-ribose and fragment 4-hydroxybenzamide Deposited 2022-07-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 P6G HEXAETHYLENE GLYCOL × 1 SO4 SULFATE ION × 6 HBD 4-HYDROXYBENZAMIDE × 1 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.73 Å R-free 0.193
8AK9 Human Sirt6 in complex with ADP-ribose and fragment Isatin Deposited 2022-07-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 EDO 1,2-ETHANEDIOL × 1 PG4 TETRAETHYLENE GLYCOL × 1 SO4 SULFATE ION × 4 ISN ISATIN × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.95 Å R-free 0.223
8AK9 Human Sirt6 in complex with ADP-ribose and fragment Isatin Deposited 2022-07-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 PG4 TETRAETHYLENE GLYCOL × 1 SO4 SULFATE ION × 5 ISN ISATIN × 1 CL CHLORIDE ION × 1 PEG DI(HYDROXYETHYL)ETHER × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.95 Å R-free 0.223
8AKA Human Sirt6 in complex with ADP-ribose and fragment cis-resveratrol Deposited 2022-07-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 STL RESVERATROL × 1 PEG DI(HYDROXYETHYL)ETHER × 1 SO4 SULFATE ION × 6 PGE TRIETHYLENE GLYCOL × 1 CL CHLORIDE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.77 Å R-free 0.207
8AKA Human Sirt6 in complex with ADP-ribose and fragment cis-resveratrol Deposited 2022-07-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 STL RESVERATROL × 1 PEG DI(HYDROXYETHYL)ETHER × 1 SO4 SULFATE ION × 4 PGE TRIETHYLENE GLYCOL × 1 CL CHLORIDE ION × 3 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.77 Å R-free 0.207
8AKB Human Sirt6 in complex with ADP-ribose and fragment 4-nitrocatechol Deposited 2022-07-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 4NC 4-NITROCATECHOL × 1 EDO 1,2-ETHANEDIOL × 2 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 2.13 Å R-free 0.261
8AKB Human Sirt6 in complex with ADP-ribose and fragment 4-nitrocatechol Deposited 2022-07-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 4NC 4-NITROCATECHOL × 1 SO4 SULFATE ION × 2 PEG DI(HYDROXYETHYL)ETHER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 2.13 Å R-free 0.261
8AKC Human Sirt6 in complex with ADP-ribose and fragment 3-(acetylamino)thiophene-2-carboxylic acid Deposited 2022-07-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 PEG DI(HYDROXYETHYL)ETHER × 2 SO4 SULFATE ION × 3 GV9 3-(acetylamino)thiophene-2-carboxylic acid × 1 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.83 Å R-free 0.206
8AKC Human Sirt6 in complex with ADP-ribose and fragment 3-(acetylamino)thiophene-2-carboxylic acid Deposited 2022-07-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 PEG DI(HYDROXYETHYL)ETHER × 2 SO4 SULFATE ION × 3 GV9 3-(acetylamino)thiophene-2-carboxylic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.83 Å R-free 0.206
8AKD Human Sirt6 in complex with ADP-ribose and fragment 1-methyl-L-histidine Deposited 2022-07-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 HIC 4-METHYL-HISTIDINE × 1 PEG DI(HYDROXYETHYL)ETHER × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.76 Å R-free 0.202
8AKD Human Sirt6 in complex with ADP-ribose and fragment 1-methyl-L-histidine Deposited 2022-07-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 HIC 4-METHYL-HISTIDINE × 1 PEG DI(HYDROXYETHYL)ETHER × 1 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.76 Å R-free 0.202
8AKE Human Sirt6 in complex with ADP-ribose and fragment nicotinamide Deposited 2022-07-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 NCA NICOTINAMIDE × 1 EDO 1,2-ETHANEDIOL × 1 PEG DI(HYDROXYETHYL)ETHER × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.82 Å R-free 0.224
8AKE Human Sirt6 in complex with ADP-ribose and fragment nicotinamide Deposited 2022-07-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 NCA NICOTINAMIDE × 1 PEG DI(HYDROXYETHYL)ETHER × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.82 Å R-free 0.224
8AKF Human Sirt6 in complex with ADP-ribose and fragment 3-aminobenzamide Deposited 2022-07-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 PEG DI(HYDROXYETHYL)ETHER × 2 SO4 SULFATE ION × 4 3AB 3-aminobenzamide × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.97 Å R-free 0.225
8AKF Human Sirt6 in complex with ADP-ribose and fragment 3-aminobenzamide Deposited 2022-07-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 SO4 SULFATE ION × 4 3AB 3-aminobenzamide × 1 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.97 Å R-free 0.225
8AKG Human Sirt6 in complex with ADP-ribose and fragment 4-amino-6-chlorobenzene-1,3-disulfonamide Deposited 2022-07-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 PG4 TETRAETHYLENE GLYCOL × 1 EDO 1,2-ETHANEDIOL × 1 PEG DI(HYDROXYETHYL)ETHER × 1 SO4 SULFATE ION × 7 I7B 4-AMINO-6-CHLOROBENZENE-1,3-DISULFONAMIDE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.82 Å R-free 0.193
8AKG Human Sirt6 in complex with ADP-ribose and fragment 4-amino-6-chlorobenzene-1,3-disulfonamide Deposited 2022-07-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 PG4 TETRAETHYLENE GLYCOL × 1 EDO 1,2-ETHANEDIOL × 1 SO4 SULFATE ION × 5 I7B 4-AMINO-6-CHLOROBENZENE-1,3-DISULFONAMIDE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.82 Å R-free 0.193
8BL0 Human Sirt6 in complex with the inhibitor S6023 and ADP-ribose Deposited 2022-11-09 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 QTI 3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonylbenzenesulfonamide × 1 SO4 SULFATE ION × 4 CL CHLORIDE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.82 Å R-free 0.239
8BL0 Human Sirt6 in complex with the inhibitor S6023 and ADP-ribose Deposited 2022-11-09 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 QTI 3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonylbenzenesulfonamide × 1 SO4 SULFATE ION × 5 CL CHLORIDE ION × 1 PEG DI(HYDROXYETHYL)ETHER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.82 Å R-free 0.239
8BL1 Human Sirt6 in complex with the inhibitor S6039 and ADP-ribose Deposited 2022-11-09 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 QY3 2-azanyl-5-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonyl-benzenesulfonamide × 1 PEG DI(HYDROXYETHYL)ETHER × 1 SO4 SULFATE ION × 4 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 2.06 Å R-free 0.216
8BL1 Human Sirt6 in complex with the inhibitor S6039 and ADP-ribose Deposited 2022-11-09 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 1 ZN ZINC ION × 1 QY3 2-azanyl-5-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonyl-benzenesulfonamide × 1 PEG DI(HYDROXYETHYL)ETHER × 1 SO4 SULFATE ION × 4 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 2.06 Å R-free 0.216
8CNM Human Sirt6 in complex with the inhibitor S6020 and ADP-ribose Deposited 2023-02-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 13–308（296 aa）
Chain B 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 2 ZN ZINC ION × 2 EDO 1,2-ETHANEDIOL × 1 PEG DI(HYDROXYETHYL)ETHER × 2 SO4 SULFATE ION × 8 V7R 4-azanyl-~{N}-(4-oxidanylcyclohexyl)benzenesulfonamide × 2 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.88 Å R-free 0.227
8CNO Improved complex structure of human Sirtuin 6 with its inhibitor cis-resveratrol Deposited 2023-02-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 13–308（296 aa）
Chain B 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 2 ZN ZINC ION × 2 STL RESVERATROL × 2 PG4 TETRAETHYLENE GLYCOL × 1 EDO 1,2-ETHANEDIOL × 2 SO4 SULFATE ION × 9 CL CHLORIDE ION × 6 PEG DI(HYDROXYETHYL)ETHER × 1 PGE TRIETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.75 Å R-free 0.188
8F86 SIRT6 bound to an H3K9Ac nucleosome Deposited 2022-11-21 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 9 PDB declaration: undecameric
Chain K 2–355（354 aa）
Not recorded ZSL [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(3aR,5R,6R,6aR)-6-hydroxytetrahydro-2H-furo[2,3-d][1,3]oxathiol-5-yl]methyl dihydrogen diphosphate (non-preferred name) × 1 ZN ZINC ION × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.10 Å
8G57 Structure of nucleosome-bound Sirtuin 6 deacetylase Deposited 2023-02-11 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 9 PDB declaration: undecameric
Chain K 1–355（355 aa）
Not recorded No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5；12.5 mM HEPES pH 7.5, 60 mM KCl, 1.5% glycerol, 1 mM DTT
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.07 Å
8I2B Human SIRT6 in complex with inhibitor 7702 Deposited 2023-01-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric
Chain A 13–298（286 aa）
Chain B 13–298（286 aa）
Not recorded PG4 TETRAETHYLENE GLYCOL × 9 O5L N1-[[4-(4-aminophenyl)sulfanyl-3-(trifluoromethyl)phenyl]methoxy]benzene-1,4-dicarboxamide × 6 AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 6 ZN ZINC ION × 6 SO4 SULFATE ION × 15 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；0.1M Bis-tris pH 5.7, 1.6 M (NH4)2SO4, 10% PEG400
Resolution 2.20 Å R-free 0.238
8OF4 Nucleosome Bound human SIRT6 (Composite) Deposited 2023-03-13 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 9 PDB declaration: undecameric
Chain L 1–355（355 aa）
Not recorded ZN ZINC ION × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.94 Å
8ZVP Human SIRT6 in complex with EGCG Deposited 2024-06-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric
Chain A 13–308（296 aa）
Chain B 13–308（296 aa）
Not recorded ZN ZINC ION × 6 AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 6 KDH (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.7；291.15 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 2.50 Å R-free 0.205
9EIL SIRT6 bound to an H3K27Ac nucleosome Deposited 2024-11-26 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 9 PDB declaration: undecameric
Chain K 2–355（354 aa）
Not recorded ZSL [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(3aR,5R,6R,6aR)-6-hydroxytetrahydro-2H-furo[2,3-d][1,3]oxathiol-5-yl]methyl dihydrogen diphosphate (non-preferred name) × 1 ZN ZINC ION × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.20 Å
9G7H Human Sirt6 in complex with ADP-ribose and the inhibitor 2-Pr Deposited 2024-07-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric
Chain A 13–308（296 aa）
Chain B 13–308（296 aa）
Not recorded AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE × 6 ZN ZINC ION × 6 A1IIZ 2,4-bis(oxidanylidene)-1-[2-oxidanylidene-2-[[(2S)-3-oxidanylidene-3-(propylamino)-2-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propyl]amino]ethyl]pyrimidine-5-carboxamide × 3 SO4 SULFATE ION × 21 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；293 K；1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7
Resolution 1.75 Å R-free 0.202

44 other PDB entries and 96 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name SIR6_HUMAN
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 2–302； UniProt 8–308 Author chain B； PDBConstruct 2–302； UniProt 8–308

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 5mf6

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 5mf6
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2. Structure Basics 2. Structure Basics

Entry ID entry_id5mf6
Deposition date deposition_date2016-11-17
Structure title titleHuman Sirt6 in complex with activator UBCS039
Keywords keywords4-(pyridin-3-yl)-4, 5-dihydropyrrolo[1, 2-a]quinoxaline, dihydropyrrol, drug, HYDROLASE; HYDROLASE
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier25.87 Å
Radius of gyration Rg (electron density) rg_electron24.66 Å
Forward intensity I(0) i073947900.00
Molecular weight molecular_weight64533.0 kDa
Excluded volume excluded_volume79812 ų
Envelope volume envelope_volume97116 ų
Hydration-shell volume shell_volume31930 ų
Envelope diameter envelope_diameter87.1 Å
Shell Rg shell_rg32.65 Å
Envelope Rg envelope_rg25.06 Å
Shape Rg shape_rg24.58 Å
Total Rg total_rg25.76 Å
Total atoms total_atoms4511
Residues n_residues557
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax84.1 Å
Rg (real space) rg_real25.79 Å
Rg uncertainty (real space) rg_real_error0.58 Å
I(0) (real space) i0_real7.3950e+07
I(0) uncertainty (real space) i0_real_error9.7450e+05
Rg (reciprocal space) rg_reciprocal25.82 Å
I(0) (reciprocal space) i0_reciprocal73950000.0000
Solution quality estimate total_estimate0.8923
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary30.3 Å
Skewness Skewness skewness0.259
Kurtosis Kurtosis kurtosis-0.426
Angular range angular_range— – 0.3050 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha11440000.0000
Real-space data points n_real_points62
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.878; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.961
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (8)

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7. Fold Classification (SCOP + CATH) 4 domains

CATH v4.4 (4 domains)

Domain ID domain_id5mf6A01
Class class3 — Alpha Beta
Architecture architecture40 — 3-Layer(aba) Sandwich
Topology topology50 — Rossmann fold
Homologous superfamily homologous superfamily1220 — TPP-binding domain
Domain ID domain_id5mf6A02
Class class2 — Mainly Beta
Architecture architecture20 — Single Sheet
Topology topology28 — Rubrerythrin, domain 2
Homologous superfamily homologous superfamily200 —
Domain ID domain_id5mf6B01
Class class3 — Alpha Beta
Architecture architecture40 — 3-Layer(aba) Sandwich
Topology topology50 — Rossmann fold
Homologous superfamily homologous superfamily1220 — TPP-binding domain
Domain ID domain_id5mf6B02
Class class2 — Mainly Beta
Architecture architecture20 — Single Sheet
Topology topology28 — Rubrerythrin, domain 2
Homologous superfamily homologous superfamily200 —
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8. Citations (1)

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9. Files and Curves (10)