Structure of PDB 5zba Chain A Binding Site BS01

Receptor Information
>5zba Chain A (length=360) Species: 330879 (Aspergillus fumigatus Af293) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLGDSLAKVLPTGVKVTIRHISSAPSPCVALFAAPPGEEPESTFCENHFL
AVSISPNENEESEVIIFGIEVLVYGTAHLTTIFVSKADSTGYLHLLKNAP
KVSLLRLISNAFLSFLVQTHQRPGVRLMVSLFARAQNQYLFPGSIENPEK
HVLDDRGLIKWWCRVIDPILREYEPETKSSATAFLIVPGCDKFETRGFFP
ITARSDGKDRPRWLNSYPLHQLCDNPNAPPRCLVPRFPDDPKTRFLIDLD
DELPNSGHWRSVKSLAQFWEMMSFRQECSAGRLVGFLWLVINPPFFWPDT
GRGHAVLSEEDYKAAINFLIDQDFNTKHKAIASTKAWAEKVASLADQLWV
GQRVEGRNAT
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 chain5zba Chain A Residue 601 [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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PDB5zba Multisite Substrate Recognition in Asf1-Dependent Acetylation of Histone H3 K56 by Rtt109.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		A93 D94 S95 S109 L111 R140 Q142 Y145 H157 V158 L159 L164 W167 R170
Binding residue
(residue number reindexed from 1)		A87 D88 S89 S103 L105 R134 Q136 Y139 H151 V152 L153 L158 W161 R164
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.48: histone acetyltransferase.
Gene Ontology
Molecular Function
GO:0004402 histone acetyltransferase activity
GO:0010484 histone H3 acetyltransferase activity
GO:0016740 transferase activity
GO:0032931 histone H3K56 acetyltransferase activity
Biological Process
GO:0006325 chromatin organization
GO:0006338 chromatin remodeling
GO:0006355 regulation of DNA-templated transcription
GO:0006974 DNA damage response
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5zba, PDBe:5zba, PDBj:5zba
PDBsum5zba
PubMed30057113
UniProtQ4WUS9

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