Structure of PDB 2ej2 Chain D Binding Site BS01

Receptor Information
>2ej2 Chain D (length=301) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIKAGLIWMNGAFVPQEEAKTSVLSHALHYGTSVFEGIRAYETAKGPAIF
RLKEHVKRFYNSAKVLRMEIPFAPEELEEAIKEVVRRNGYRSCYIRPLAW
MGAKALGVNPLPNNPAEVMVAAWEWGAYLVRKGARLITSSWARFPANVMP
GKAKVGGNYVNSALAKMEAVAAGADEALLLDEEGYVAEGSGENLFFVRDG
VIYALEHSVNLEGITRDSVIRIAKDLGYEVQVVRATRDQLYMADEVFMTG
TAAEVTPVSMIDWRPIGKGTAGPVALRLREVYLEAVTGRRPEYEGWLTYV
N
Ligand information
Ligand IDPPE
InChIInChI=1S/C13H19N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4,10,15,18H,2-3,5-6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/p+1/t10-/m0/s1
InChIKeyJMRKOGDJNHPMHS-JTQLQIEISA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(c[nH+]1)COP(=O)(O)O)CN[C@@H](CCC(=O)O)C(=O)O)O
CACTVS 3.341Cc1[nH+]cc(CO[P](O)(O)=O)c(CN[CH](CCC(O)=O)C(O)=O)c1O
CACTVS 3.341Cc1[nH+]cc(CO[P](O)(O)=O)c(CN[C@@H](CCC(O)=O)C(O)=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(c[nH+]1)COP(=O)(O)O)CNC(CCC(=O)O)C(=O)O)O
ACDLabs 10.04O=C(O)C(NCc1c(c[nH+]c(c1O)C)COP(=O)(O)O)CCC(=O)O
FormulaC13 H20 N2 O9 P
Name4-[(1,3-DICARBOXY-PROPYLAMINO)-METHYL]-3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDINIUM;
PYRIDOXYL-GLUTAMIC ACID-5'-MONOPHOSPHATE
ChEMBL
DrugBankDB01813
ZINC
PDB chain2ej2 Chain D Residue 1913 [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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PDB2ej2 Crystal Structure of T.th.HB8 Branched-Chain Amino Acid Aminotransferase Complexed with N-(5'-Phosphopyridoxyl)-L-Glutamate
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R59 Y95 Y164 E193 G196 E197 L216 G218 I219 T220 G255 T256 A257
Binding residue
(residue number reindexed from 1)		R58 Y94 Y159 E188 G191 E192 L211 G213 I214 T215 G250 T251 A252
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F36 G38 K159 E193 L216
Catalytic site (residue number reindexed from 1) F35 G37 K154 E188 L211
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: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:0008652 amino acid biosynthetic process
GO:0009081 branched-chain amino acid metabolic process
GO:0009082 branched-chain amino acid biosynthetic process
GO:0009097 isoleucine biosynthetic process
GO:0009098 L-leucine biosynthetic process
GO:0009099 L-valine biosynthetic process
GO:0019752 carboxylic acid metabolic process
GO:0046394 carboxylic acid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2ej2, PDBe:2ej2, PDBj:2ej2
PDBsum2ej2
PubMed
UniProtQ5SM19

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