Structure of PDB 5wci Chain A Binding Site BS02

Receptor Information
>5wci Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HSSGLVPRGSTKVKYVDKIHIGNYEIDAWYFSPFPEDYGKQPKLWLCEYC
LKYMKYEKSYRFHLGQCQWRQPPGKEIYRKSNISVHEVDGKDHKIYCQNL
CLLAKLFLDHKTLYFDVEPFVFYILTEVDRQGAHIVGYFSKEKESPDGNN
VACILTLPPYQRRGYGKFLIAFSYELSKLESTVGSPEKPLSDLGKLSYRS
YWSWVLLENLRDFRGLSIKDLSQMTSITQNDIISTLQSLNMVKYWKGQHV
ICVTPKLVEEHLKSAQYKPPITVDSVCLKWAPPK
Ligand information
Ligand ID1VU
InChIInChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1
InChIKeyQAQREVBBADEHPA-IEXPHMLFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(=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
CACTVS 3.385CCC(=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 12.01O=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)CC
CACTVS 3.385CCC(=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 1.7.6CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC24 H40 N7 O17 P3 S
Namepropionyl Coenzyme A
ChEMBL
DrugBankDB02912
ZINCZINC000008551120
PDB chain5wci Chain A Residue 502 [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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PDB5wci Human MYST histone acetyltransferase 1
Resolution1.78 Å
Binding residue
(original residue number in PDB)		F270 L271 A315 C316 I317 L318 T319 Q324 R325 G327 G329 K330 E350 S354 L356 S360 S363
Binding residue
(residue number reindexed from 1)		F107 L108 A152 C153 I154 L155 T156 Q161 R162 G164 G166 K167 E187 S191 L193 S197 S200
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) C316 E350
Catalytic site (residue number reindexed from 1) C153 E187
Enzyme Commision number 2.3.1.-
2.3.1.48: histone acetyltransferase.
Gene Ontology
Molecular Function
GO:0004402 histone acetyltransferase activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

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Molecular Function
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Biological Process
External links
PDB RCSB:5wci, PDBe:5wci, PDBj:5wci
PDBsum5wci
PubMed
UniProtQ9H7Z6|KAT8_HUMAN Histone acetyltransferase KAT8 (Gene Name=KAT8)

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