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BioLiP

Structure of PDB 2coi Chain A Binding Site BS02

Receptor Information

>2coi Chain A (length=358) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

VGTFKAKDLIVTPATILKEKPDPNLVFGTVFTDHMLTVEWSSEFGWEKPH
IKPLQNLSLHPGSSALHYAVELFEGLKAFRGVDNKIRLFQPNLNMDRMYR
SAVRATLPVFDKEELLECIQQLVKLDQEWVPYSTSASLYIRPTFIGTEPS
LGVKKPTKALLFVLLSPVGPYFNPVSLWANPKYVRAWKGGTGDCKMGGNY
GSSLFAQCEAVDNGCQQVLWLYGEDHQITEVGTMNLFLYWINEDGEEELA
TPPLDGIILPGVTRRCILDLAHQWGEFKVSERYLTMDDLTTALEGNRVRE
MFGSGTACVVCPVSDILYKGETIHIPTMENGPKLASRILSKLTDIQYGRE
ERDWTIVL

Ligand information

Ligand ID

GBN

InChI

InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)

InChIKey

UGJMXCAKCUNAIE-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	C1CCC(CC1)(CC(=O)O)CN
CACTVS 3.341	NCC1(CCCCC1)CC(O)=O
ACDLabs 10.04	O=C(O)CC1(CN)CCCCC1

Formula

C9 H17 N O2

Name

[1-(AMINOMETHYL)CYCLOHEXYL]ACETIC ACID;
GABAPENTIN

PDB chain

2coi Chain A Residue 420 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2coi Structural determinants for branched-chain aminotransferase isozyme-specific inhibition by the anticonvulsant drug gabapentin
Resolution	1.9 Å
Binding residue (original residue number in PDB)	R163 T260 G332 T333 A334
Binding residue (residue number reindexed from 1)	R141 T233 G305 T306 A307
Annotation score	1
Binding affinity	MOAD: Ki=3.5mM

Enzymatic activity

Catalytic site (original residue number in PDB)	K222
Catalytic site (residue number reindexed from 1)	K195
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:0000082	G1/S transition of mitotic cell cycle
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:0009098	L-leucine biosynthetic process
GO:0009099	L-valine biosynthetic process

	Cellular Component
GO:0005737	cytoplasm
GO:0005739	mitochondrion
GO:0005829	cytosol

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Molecular Function

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Biological Process

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Cellular Component

External links

PDB	RCSB:2coi, PDBe:2coi, PDBj:2coi
PDBsum	2coi
PubMed	16141215
UniProt	P54687\|BCAT1_HUMAN Branched-chain-amino-acid aminotransferase, cytosolic (Gene Name=BCAT1)

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