Structure of PDB 2okj Chain B Binding Site BS02

Receptor Information
>2okj Chain B (length=504) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDFSNLFARDLLPAKNGEEQTVQFLLEVVDILLNYVRKTFDRSTKVLDFH
HPHQLLEGMEGFNLELSDHPESLEQILVDCRDTLKYGVRTGHPRFFNQLS
TGLDIIGLAGEWLTSTANTNMFTYEIAPVFVLMEQITLKKMREIVGWSSK
DGDGIFSPGGAISNMYSIMAARYKYFPEVKTKGMAAVPKLVLFTSEQSHY
SIKKAGAALGFGTDNVILIKCNERGKIIPADFEAKILEAKQKGYVPFYVN
ATAGTTVYGAFDPIQEIADICEKYNLWLHVDAAWGGGLLMSRKHRHKLNG
IERANSVTWNPHKMMGVLLQCSAILVKEKGILQGCNQMCAGYLFQPDKQY
DVSYDTGDKAIQCGRHVDIFKFWLMWKAKGTVGFENQINKCLELAEYLYA
KIKNREEFEMVFNGEPEHTNVCFWYIPQSLRGVPDSPQRREKLHKVAPKI
KALMMESGTTMVGYQPQGDKANFFRMVISNPAATQSDIDFLIEEIERLGQ
DLHH
Ligand information
Ligand IDPLZ
InChIInChI=1S/C12H19N2O7P/c1-8-12(17)10(6-13-4-2-3-11(15)16)9(5-14-8)7-21-22(18,19)20/h5,13,17H,2-4,6-7H2,1H3,(H,15,16)(H2,18,19,20)
InChIKeyDOHWOHSLOVXAFH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNCCCC(=O)O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNCCCC(O)=O)c1O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1CNCCCC(=O)O)C
FormulaC12 H19 N2 O7 P
Name4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]BUTANOIC ACID
ChEMBL
DrugBank
ZINCZINC000013521244
PDB chain2okj Chain B Residue 2001 [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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PDB2okj GABA production by glutamic acid decarboxylase is regulated by a dynamic catalytic loop.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L191 G251 G252 A253 H291 T348 D373 A375 N402 H404 X405
Binding residue
(residue number reindexed from 1)		L99 G159 G160 A161 H199 T256 D281 A283 N310 H312 X313
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.1.15: glutamate decarboxylase.
Gene Ontology
Molecular Function
GO:0016830 carbon-carbon lyase activity
GO:0016831 carboxy-lyase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0019752 carboxylic acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2okj, PDBe:2okj, PDBj:2okj
PDBsum2okj
PubMed17384644
UniProtQ99259|DCE1_HUMAN Glutamate decarboxylase 1 (Gene Name=GAD1)

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