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Structure of PDB 5i5w Chain A Binding Site BS01

Receptor Information >5i5w Chain A (length=354) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] SSFKAADLQLEMTQKPHKKPGPPLVFGKTFTDHMLMVEWNDKGWGQPRIQ PFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRMLRSA MRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEPSLG VSQPTRALLFVILCPVGVTPVSLLADPAFIRAWVGGVGNYKLGGNYGPTV LVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDGVLELVTPPL NGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEEGRVREVFGS GTACQVCPVHRILYKDRNLHIPTMENGPELILRFQKELKEIQYGIRAHEW MFPV

Ligand information Ligand ID 68B InChI InChI=1S/C11H9N3O/c15-11(9-4-2-1-3-5-9)14-10-6-12-8-13-7-10/h1-8H,(H,14,15) InChIKey RKVZLNKZLQVUID-UHFFFAOYSA-N SMILES Software SMILES CACTVS 3.385 O=C(Nc1cncnc1)c2ccccc2 ACDLabs 12.01 N(c1cncnc1)C(c2ccccc2)=O OpenEye OEToolkits 2.0.4 c1ccc(cc1)C(=O)Nc2cncnc2 Formula C11 H9 N3 O Name N-(pyrimidin-5-yl)benzamide ChEMBL CHEMBL3793205 DrugBank ZINC ZINC000089224272 PDB chain 5i5w Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 5i5w Structurally Diverse Mitochondrial Branched Chain Aminotransferase (BCATm) Leads with Varying Binding Modes Identified by Fragment Screening. Resolution 2.4 Å Binding residue (original residue number in PDB) F30 F75 A314 Binding residue (residue number reindexed from 1) F26 F71 A303 Annotation score 1 Binding affinity MOAD: ic50=1mM BindingDB: IC50=1000000nM

Enzymatic activity Catalytic site (original residue number in PDB) K202 Catalytic site (residue number reindexed from 1) K191 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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