Structure of PDB 2fy4 Chain A Binding Site BS01

Receptor Information
>2fy4 Chain A (length=589) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGLGET
LQQKLLERQEKTANWVSEYWLNDMYLNNRLALPVNSSPAVIFARQHFPGT
DDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQLSGQPLCMKQYYGLFS
SYRLPGHTQDTLVAQMPEPEHVIVACCNQFFVLDVVINFRRLSEGDLFTQ
LRKIVKMASNAAARLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLDMIE
RCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFVVGR
DGTCGVVCEHSPFDGIVLVQCTEHLLKHMTQPELVRSPMVPLPAPRRLRW
KCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPDAFI
QVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVRAVT
DHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELARAMC
AALPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACYNPQ
PETILFCISSFHSCAATSSSKFAKAVEESLIDMRDLCSL
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 chain2fy4 Chain A Residue 2000 [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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PDB2fy4 Substrate binding and catalytic mechanism of human choline acetyltransferase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G143 Q144 D328 I330 K407 K410 S412 P413 D414 S438 A439 S440 Q541
Binding residue
(residue number reindexed from 1)		G133 Q134 D314 I316 K390 K393 S395 P396 D397 S421 A422 S423 Q524
Annotation score3
Binding affinityBindingDB: Ki=75000nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y85 P98 H324 S540
Catalytic site (residue number reindexed from 1) Y75 P88 H310 S523
Enzyme Commision number 2.3.1.6: choline O-acetyltransferase.
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:2fy4, PDBe:2fy4, PDBj:2fy4
PDBsum2fy4
PubMed17144655
UniProtP28329|CLAT_HUMAN Choline O-acetyltransferase (Gene Name=CHAT)

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