Structure of PDB 4u9w Chain A Binding Site BS02

Receptor Information
>4u9w Chain A (length=197) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEERAAMDAVCAKVDAANRLGDPLEAFPVFKKYDRNGLNVSIECKRVSGL
EPATVDWAFDLTKTNMQTMYEQSEWGWKDREKREEMTDDRAWYLIAWENS
SVPVAFSHFRFDVECGDEVLYCYEVQLESKVRRKGLGKFLIQILQLMANS
TQMKKVMLTVFKHNHGAYQFFREALQFEIDDSSPSCSYEILSRRTKF
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 chain4u9w Chain A Residue 301 [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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PDB4u9w The Molecular Basis for Histone H4- and H2A-Specific Amino-Terminal Acetylation by NatD.
Resolution2.49 Å
Binding residue
(original residue number in PDB)		M81 V140 Q141 L142 R147 R148 G150 G152 K153 N179 G181 F185 A189
Binding residue
(residue number reindexed from 1)		M66 V125 Q126 L127 R132 R133 G135 G137 K138 N164 G166 F170 A174
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.257: N-terminal L-serine N(alpha)-acetyltransferase NatD.
Gene Ontology
Molecular Function
GO:0010485 histone H4 acetyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0043998 histone H2A acetyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:4u9w, PDBe:4u9w, PDBj:4u9w
PDBsum4u9w
PubMed25619998
UniProtQ86UY6|NAA40_HUMAN N-alpha-acetyltransferase 40 (Gene Name=NAA40)

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