Structure of PDB 5i5x Chain B Binding Site BS02

Receptor Information
>5i5x Chain B (length=364) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMASSSFKAADLQLEMTQKPHKKPGLVFGKTFTDHMLMVEWNDKGWGQP
RIQPFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRML
RSAMRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEP
SLGVSQPTRALLFVILCPVGAYFPGGSVTPVSLLADPAFIRAWVGGVGNY
KLGGNYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHED
GVLELVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALE
EGRVREVFGSGTACQVCPVHRILYKDRNLHIPTMENGPELILRFQKELKE
IQYGIRAHEWMFPV
Ligand information
Ligand ID68C
InChIInChI=1S/C10H7N5O2S2/c1-4-5-7(16)11-2-12-9(5)19-6(4)8(17)14-10-15-13-3-18-10/h2-3H,1H3,(H,11,12,16)(H,14,15,17)
InChIKeyCDWYKQOLMLZLKK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c31N=CNC(c1c(C)c(C(=O)Nc2scnn2)s3)=O
CACTVS 3.385Cc1c(sc2N=CNC(=O)c12)C(=O)Nc3scnn3
OpenEye OEToolkits 2.0.4Cc1c2c(sc1C(=O)Nc3nncs3)N=CNC2=O
FormulaC10 H7 N5 O2 S2
Name5-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide
ChEMBLCHEMBL3794222
DrugBank
ZINCZINC000584904683
PDB chain5i5x 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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PDB5i5x Structurally Diverse Mitochondrial Branched Chain Aminotransferase (BCATm) Leads with Varying Binding Modes Identified by Fragment Screening.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		F30 F75 K79 Y141 Y173 A314
Binding residue
(residue number reindexed from 1)		F29 F74 K78 Y140 Y172 A313
Annotation score1
Binding affinityMOAD: ic50=0.2uM
PDBbind-CN: -logKd/Ki=6.70,IC50=0.2uM
BindingDB: IC50=200nM
Enzymatic activity
Catalytic site (original residue number in PDB) K202
Catalytic site (residue number reindexed from 1) K201
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:5i5x, PDBe:5i5x, PDBj:5i5x
PDBsum5i5x
PubMed26938474
UniProtO15382|BCAT2_HUMAN Branched-chain-amino-acid aminotransferase, mitochondrial (Gene Name=BCAT2)

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