Structure of PDB 1qsr Chain A Binding Site BS01

Receptor Information
>1qsr Chain A (length=162) Species: 5911 (Tetrahymena thermophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDFDILTNDGTHRNMKLLIDLKNIFSRQLPKMPKEYIVKLVFDRHHESMV
ILKNKQKVIGGICFRQYKPQRFAEVAFLAVTANEQVRGYGTRLMNKFKDH
MQKQNIEYLLTYADNFAIGYFKKQGFTKEHRMPQEKWKGYIKDYDGGTLM
ECYIHPYVDYGR
Ligand information
Ligand IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain1qsr Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1qsr Structure of Tetrahymena GCN5 bound to coenzyme A and a histone H3 peptide.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Q76 L77 L126 A127 V128 Q133 V134 G136 G138 T139 F164 A165 Y168
Binding residue
(residue number reindexed from 1)		Q28 L29 L78 A79 V80 Q85 V86 G88 G90 T91 F116 A117 Y120
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y115 F120 E122 V123 A124 L126 L158 I189 Y192
Catalytic site (residue number reindexed from 1) Y67 F72 E74 V75 A76 L78 L110 I141 Y144
Enzyme Commision number 2.3.1.48: histone acetyltransferase.
Gene Ontology
Molecular Function
GO:0004402 histone acetyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

View graph for
Molecular Function
External links
PDB RCSB:1qsr, PDBe:1qsr, PDBj:1qsr
PDBsum1qsr
PubMed10485713
UniProtQ27198

[Back to BioLiP]