Structure of PDB 5i5t Chain A Binding Site BS02

Receptor Information
>5i5t Chain A (length=361) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSFKAADLQLEMTQKPHKKPGPPLVFGKTFTDHMLMVEWNDKGWGQPRIQ
PFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRMLRSA
MRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEPSLG
VSQPTRALLFVILCPVGAYFPGGSVTPVSLLADPAFIRAWVGGVGNYKLG
GNYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDGVL
ELVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEEGR
VREVFGSGTACQVCPVHRILYKDRNLHIPTMENGPELILRFQKELKEIQY
GIRAHEWMFPV
Ligand information
Ligand ID67X
InChIInChI=1S/C10H14N2O2S/c1-7-5-8-3-2-4-9(15(11,13)14)10(8)12-6-7/h2-4,7,12H,5-6H2,1H3,(H2,11,13,14)/t7-/m1/s1
InChIKeyUVJPSTJAUUZEKC-SSDOTTSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1Cc2cccc(c2NC1)S(=O)(=O)N
CACTVS 3.385C[CH]1CNc2c(C1)cccc2[S](N)(=O)=O
OpenEye OEToolkits 2.0.4C[C@@H]1Cc2cccc(c2NC1)S(=O)(=O)N
ACDLabs 12.01c12NCC(Cc1cccc2S(=O)(N)=O)C
CACTVS 3.385C[C@H]1CNc2c(C1)cccc2[S](N)(=O)=O
FormulaC10 H14 N2 O2 S
Name(3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide
ChEMBL
DrugBank
ZINCZINC000032627423
PDB chain5i5t Chain A 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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PDB5i5t Structurally Diverse Mitochondrial Branched Chain Aminotransferase (BCATm) Leads with Varying Binding Modes Identified by Fragment Screening.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		F30 F75 Y173 K202 T240 A314
Binding residue
(residue number reindexed from 1)		F26 F71 Y169 K198 T236 A310
Annotation score1
Binding affinityBindingDB: IC50=<1258925nM
Enzymatic activity
Catalytic site (original residue number in PDB) K202
Catalytic site (residue number reindexed from 1) K198
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:5i5t, PDBe:5i5t, PDBj:5i5t
PDBsum5i5t
PubMed26938474
UniProtO15382|BCAT2_HUMAN Branched-chain-amino-acid aminotransferase, mitochondrial (Gene Name=BCAT2)

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