Structure of PDB 5i5u Chain A Binding Site BS02

Receptor Information

>5i5u Chain A (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
LGVSQPTRALLFVILCPVGAYFPGGSVTPVSLLADPAFIRAWVGGVGNYK
LGGNYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDG
VLELVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEE
GRVREVFGSGTACQVCPVHRILYKDRNLHIPTMENGPELILRFQKELKEI
QYGIRAHEWMFPV

Ligand information

Ligand ID

67Y

InChI

InChI=1S/C12H15NO2/c14-8-12(15)13-11-7-3-5-9-4-1-2-6-10(9)11/h1-2,4,6,11,14H,3,5,7-8H2,(H,13,15)/t11-/m1/s1

InChIKey

BBTOVZWCAMQWRJ-LLVKDONJSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.4	c1ccc2c(c1)CCC[C@H]2NC(=O)CO
OpenEye OEToolkits 2.0.4	c1ccc2c(c1)CCCC2NC(=O)CO
CACTVS 3.385	OCC(=O)N[CH]1CCCc2ccccc12
CACTVS 3.385	OCC(=O)N[C@@H]1CCCc2ccccc12
ACDLabs 12.01	C2(c1c(cccc1)CCC2)NC(CO)=O

Formula

C12 H15 N O2

Name

2-hydroxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

PDB chain

5i5u Chain A Residue 402 [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	5i5u Structurally Diverse Mitochondrial Branched Chain Aminotransferase (BCATm) Leads with Varying Binding Modes Identified by Fragment Screening.
Resolution	2.404 Å
Binding residue (original residue number in PDB)	F30 F75 K202 Y207 T240 G312 T313 A314
Binding residue (residue number reindexed from 1)	F28 F73 K200 Y205 T238 G310 T311 A312
Annotation score	1
Binding affinity	BindingDB: IC50=<1258925nM

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:5i5u, PDBe:5i5u, PDBj:5i5u
PDBsum	5i5u
PubMed	26938474
UniProt	O15382\|BCAT2_HUMAN Branched-chain-amino-acid aminotransferase, mitochondrial (Gene Name=BCAT2)

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