Structure of PDB 2a1h Chain B Binding Site BS03

Receptor Information
>2a1h Chain B (length=363) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSFKAADLQLEMTQKPHKKPGPGEPLVFGKTFTDHMLMVEWNDKGWGQPR
IQPFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRMLR
SAMRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEPS
LGVSQPRRALLFVILCPVGAYFPGGSVTPVSLLADPAFIRAWVGGVGNYK
LGGNYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDG
VLELVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEE
GRVREVFGSGTACQVCPVHRILYKDRNLHIPTMENGPELILRFQKELKEI
QYGIRAHEWMFPV
Ligand information
Ligand IDGBN
InChIInChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
InChIKeyUGJMXCAKCUNAIE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CCC(CC1)(CC(=O)O)CN
CACTVS 3.341NCC1(CCCCC1)CC(O)=O
ACDLabs 10.04O=C(O)CC1(CN)CCCCC1
FormulaC9 H17 N O2
Name[1-(AMINOMETHYL)CYCLOHEXYL]ACETIC ACID;
GABAPENTIN
ChEMBLCHEMBL940
DrugBankDB00996
ZINCZINC000000004949
PDB chain2a1h Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2a1h Structural determinants for branched-chain aminotransferase isozyme-specific inhibition by the anticonvulsant drug gabapentin.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R143 T240 G312 T313 A314
Binding residue
(residue number reindexed from 1)		R141 T238 G310 T311 A312
Annotation score1
Binding affinityMOAD: Ki=65.4mM
Enzymatic activity
Catalytic site (original residue number in PDB) K202
Catalytic site (residue number reindexed from 1) K200
Enzyme Commision number 2.6.1.42: branched-chain-amino-acid transaminase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004084 branched-chain-amino-acid transaminase activity
GO:0005515 protein binding
GO:0008483 transaminase activity
GO:0052654 L-leucine-2-oxoglutarate transaminase activity
GO:0052655 L-valine-2-oxoglutarate transaminase activity
GO:0052656 L-isoleucine-2-oxoglutarate transaminase activity
Biological Process
GO:0006549 isoleucine metabolic process
GO:0006550 isoleucine catabolic process
GO:0006551 L-leucine metabolic process
GO:0006573 valine metabolic process
GO:0006629 lipid metabolic process
GO:0008652 amino acid biosynthetic process
GO:0009081 branched-chain amino acid metabolic process
GO:0009082 branched-chain amino acid biosynthetic process
GO:0009083 branched-chain amino acid catabolic process
GO:0009098 L-leucine biosynthetic process
GO:0009099 L-valine biosynthetic process
GO:0010817 regulation of hormone levels
GO:1990830 cellular response to leukemia inhibitory factor
Cellular Component
GO:0005654 nucleoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2a1h, PDBe:2a1h, PDBj:2a1h
PDBsum2a1h
PubMed16141215
UniProtO15382|BCAT2_HUMAN Branched-chain-amino-acid aminotransferase, mitochondrial (Gene Name=BCAT2)

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