Structure of PDB 2ej3 Chain A Binding Site BS01

Receptor Information
>2ej3 Chain A (length=297) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIKAGLIWMNGAFVPQEEAKTSVLSHALHYGTSVFEGIRAYETAKGPAIF
RLKEHVKRFYNSAKVLRMEIPFAPEELEEAIKEVVRRNGYRSCYIRPLAW
MGAKALGVNPLPNNPAEVMVAAWEWVRKGARLITSSWARFPANVMPGKAK
VGGNYVNSALAKMEAVAAGADEALLLDEEGYVAEGSGENLFFVRDGVIYA
LEHSVNLEGITRDSVIRIAKDLGYEVQVVRATRDQLYMADEVFMTGTAAE
VTPVSMIDWRPIGKGTAGPVALRLREVYLEAVTGRRPEYEGWLTYVN
Ligand information
Ligand IDPLP
InChIInChI=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)
InChIKeyNGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1C=O)C
FormulaC8 H10 N O6 P
NamePYRIDOXAL-5'-PHOSPHATE;
VITAMIN B6 Phosphate
ChEMBLCHEMBL82202
DrugBankDB00114
ZINCZINC000001532514
PDB chain2ej3 Chain A Residue 413 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ej3 Crystal Structure of T.th.HB8 Branched-Chain Amino Acid Aminotransferase Complexed with Gabapentin
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R59 K159 Y164 E193 G196 L216 G218 I219 T220 G255 T256
Binding residue
(residue number reindexed from 1)		R58 K150 Y155 E184 G187 L207 G209 I210 T211 G246 T247
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 K150 E184 L207
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:2ej3, PDBe:2ej3, PDBj:2ej3
PDBsum2ej3
PubMed
UniProtQ5SM19

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