Structure of PDB 5i5u Chain A Binding Site BS03

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 ID67Y
InChIInChI=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
InChIKeyBBTOVZWCAMQWRJ-LLVKDONJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc2c(c1)CCC[C@H]2NC(=O)CO
OpenEye OEToolkits 2.0.4c1ccc2c(c1)CCCC2NC(=O)CO
CACTVS 3.385OCC(=O)N[CH]1CCCc2ccccc12
CACTVS 3.385OCC(=O)N[C@@H]1CCCc2ccccc12
ACDLabs 12.01C2(c1c(cccc1)CCC2)NC(CO)=O
FormulaC12 H15 N O2
Name2-hydroxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
ChEMBL
DrugBank
ZINCZINC000021952941
PDB chain5i5u Chain B Residue 402 [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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PDB5i5u Structurally Diverse Mitochondrial Branched Chain Aminotransferase (BCATm) Leads with Varying Binding Modes Identified by Fragment Screening.
Resolution2.404 Å
Binding residue
(original residue number in PDB)		Y70 V155
Binding residue
(residue number reindexed from 1)		Y68 V153
Annotation score1
Binding affinityBindingDB: 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
PDBsum5i5u
PubMed26938474
UniProtO15382|BCAT2_HUMAN Branched-chain-amino-acid aminotransferase, mitochondrial (Gene Name=BCAT2)

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