Structure of PDB 2fy3 Chain A Binding Site BS01

Receptor Information
>2fy3 Chain A (length=595) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEESGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGL
GETLQQKLLERQEKTANWVSEYWLNDMYLNNRLALPVNSSPAVIFARQHF
PGTDDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQPLCMKQYYGLFSS
YRLPGHTQDTLVAQNSSIMPEPEHVIVACCNQFFVLDVVINFRRLSEGDL
FTQLRKIVKMASNAAARLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLD
MIERCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFV
VGRDGTCGVVCEHSPFDGIVLVQCTEHLLKHMTQPELVRSPMVPLPAPRR
LRWKCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPD
AFIQVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVR
AVTDHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELAR
AMCAALPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACY
NPQPETILFCISSFHSCAATSSSKFAKAVEESLIDMRDLCSLLPP
Ligand information
Ligand IDCHT
InChIInChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
InChIKeyOEYIOHPDSNJKLS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		C[N+](C)(C)CCO
ACDLabs 10.04OCC[N+](C)(C)C
FormulaC5 H14 N O
NameCHOLINE ION
ChEMBLCHEMBL920
DrugBankDB00122
ZINCZINC000003079337
PDB chain2fy3 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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PDB2fy3 Substrate binding and catalytic mechanism of human choline acetyltransferase.
Resolution2.27 Å
Binding residue
(original residue number in PDB)		H324 Y436 S538 T539 Y552
Binding residue
(residue number reindexed from 1)		H313 Y422 S524 T525 Y538
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) Y85 P98 H324 S540
Catalytic site (residue number reindexed from 1) Y78 P91 H313 S526
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:2fy3, PDBe:2fy3, PDBj:2fy3
PDBsum2fy3
PubMed17144655
UniProtP28329|CLAT_HUMAN Choline O-acetyltransferase (Gene Name=CHAT)

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