Structure of PDB 5gcn Chain A Binding Site BS01

Receptor Information
>5gcn Chain A (length=166) Species: 5911 (Tetrahymena thermophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKGLLDFDILTNDGTHRNMKLLIDLKNIFSRQLPKMPKEYIVKLVFDRHH
ESMVILKNKQKVIGGICFRQYKPQRFAEVAFLAVTANEQVRGYGTRLMNK
FKDHMQKQNIEYLLTYADNFAIGYFKKQGFTKEHRMPQEKWKGYIKDYDG
GTLMECYIHPYVDYGN
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(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)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(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)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain5gcn Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5gcn Solution structure of the catalytic domain of GCN5 histone acetyltransferase bound to coenzyme A
ResolutionN/A
Binding residue
(original residue number in PDB)		Q32 L33 L82 A83 V84 N87 Q89 V90 F120 A121 Y124 F125
Binding residue
(residue number reindexed from 1)		Q32 L33 L82 A83 V84 N87 Q89 V90 F120 A121 Y124 F125
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) Y71 F76 E78 V79 A80 L82 L114 I145 Y148
Catalytic site (residue number reindexed from 1) Y71 F76 E78 V79 A80 L82 L114 I145 Y148
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:5gcn, PDBe:5gcn, PDBj:5gcn
PDBsum5gcn
PubMed10403255
UniProtQ27198

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