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Structure of PDB 5bwt Chain A Binding Site BS01

Receptor Information >5bwt Chain A (length=360) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] SSFKAADLQLEMTQKPHKKPGPGEPLVFGKTFTDHMLMVEWNDKGWGQPR IQPFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRMLR SAMRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEPS LGVSQPTRALLFVILCPVGAYFPVTPVSLLADPAFIRAWVGGVGNYKLGG NYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDGVLE LVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEEGRV REVFGSGTACQVCPVHRILYKDRNLHIPTMENGPELILRFQKELKEIQYG IRAHEWMFPV

Ligand information Ligand ID PLP InChI InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14) InChIKey NGVDGCNFYWLIFO-UHFFFAOYSA-N SMILES Software SMILES CACTVS 3.341 Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O OpenEye OEToolkits 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O ACDLabs 10.04 O=P(O)(O)OCc1cnc(c(O)c1C=O)C Formula C8 H10 N O6 P Name PYRIDOXAL-5'-PHOSPHATE; VITAMIN B6 Phosphate ChEMBL CHEMBL82202 DrugBank DB00114 ZINC ZINC000001532514 PDB chain 5bwt 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 5bwt The Discovery of in Vivo Active Mitochondrial Branched-Chain Aminotransferase (BCATm) Inhibitors by Hybridizing Fragment and HTS Hits. Resolution 2.2 Å Binding residue (original residue number in PDB) R99 K202 Y207 E237 T240 M241 N242 L266 G268 V269 V270 G312 T313 Binding residue (residue number reindexed from 1) R97 K197 Y202 E232 T235 M236 N237 L261 G263 V264 V265 G307 T308 Annotation score 1

Enzymatic activity Catalytic site (original residue number in PDB) K202 Catalytic site (residue number reindexed from 1) K197 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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