Structure of PDB 2ej3 Chain C Binding Site BS02

Receptor Information
>2ej3 Chain C (length=294) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IKAGLIWMNGAFVPQEEAKTSVLSHALHYGTSVFEGIRAYETAKGPAIFR
LKEHVKRFYNSAKVLRMEIPFAPEELEEAIKEVVRRNGYRSCYIRPLAWM
GAKALGVNPLPNNPAEVMVAAWEWKGARLITSSWARFPANVMPGKAKVGG
NYVNSALAKMEAVAAGADEALLLDEEGYVAEGSGENLFFVRDGVIYALEH
SVNLEGITRDSVIRIAKDLGYEVQVVRATRDQLYMADEVFMTGTAAEVTP
VSMIDWRPIGKGTAGPVALRLREVYLEAVTGRRPEYEGWLTYVN
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 chain2ej3 Chain C Residue 1414 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ej3 Crystal Structure of T.th.HB8 Branched-Chain Amino Acid Aminotransferase Complexed with Gabapentin
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G196 G255 T256 A257
Binding residue
(residue number reindexed from 1)		G184 G243 T244 A245
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F36 G38 K159 E193 L216
Catalytic site (residue number reindexed from 1) F34 G36 K147 E181 L204
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: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:0008652 amino acid biosynthetic process
GO:0009081 branched-chain amino acid metabolic process
GO:0009082 branched-chain amino acid biosynthetic process
GO:0009097 isoleucine biosynthetic process
GO:0009098 L-leucine biosynthetic process
GO:0009099 L-valine biosynthetic process
GO:0019752 carboxylic acid metabolic process
GO:0046394 carboxylic acid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2ej3, PDBe:2ej3, PDBj:2ej3
PDBsum2ej3
PubMed
UniProtQ5SM19

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