Structure of PDB 6b6g Chain B Binding Site BS02

Receptor Information
>6b6g Chain B (length=462) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FDYDGPLMKTEVPGPRSRELMKQLNIIQNAEAVHFFCNYEESRGNYLVDV
DGNRMLDLYSQISSIPIGYSHPALVKLVQQPQNVSTFINRPALGILPPEN
FVEKLRESLLSVAPKGMSQLITMACGSCSNENAFKTIFMWYRSKERGESA
FSKEELETCMINQAPGCPDYSILSFMGAFHGRTMGCLATTHSKAIHKIDI
PSFDWPIAPFPRLKYPLEEFVKENQQEEARCLEEVEDLIVKYRKKKKTVA
GIIVEPIQSEGGDNHASDDFFRKLRDISRKHGCAFLVDEVQTGGGSTGKF
WAHEHWGLDDPADVMTFSKKMMTGGFFHKEEFRPNAPYRIFNTWLGDPSK
NLLLAEVINIIKREDLLSNAAHAGKVLLTGLLDLQARYPQFISRVRGRGT
FCSFDTPDESIRNKLISIARNKGVMLGGCGDKSIRFRPTLVFRDHHAHLF
LNIFSDILADFA
Ligand information
Ligand IDRMT
InChIInChI=1S/C15H17N2O9P/c1-7-13(18)11(9(4-16-7)6-26-27(23,24)25)5-17-12-3-8(14(19)20)2-10(12)15(21)22/h2,4,10,18H,3,5-6H2,1H3,(H,19,20)(H,21,22)(H2,23,24,25)/b17-12+/t10-/m1/s1
InChIKeyZCYQKEUHCZMBPP-IDWSFWJTSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c(c(O)c(c(c1)COP(O)(O)=O)C\N=C2\C(C=C(C(O)=O)C2)C(O)=O)C
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C/2\CC(=C[C@H]2C(=O)O)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN=C2CC(=C[C@H]2C(O)=O)C(O)=O)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CN=C2CC(=CC2C(=O)O)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN=C2CC(=C[CH]2C(O)=O)C(O)=O)c1O
FormulaC15 H17 N2 O9 P
Name(3R,4E)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopent-1-ene-1,3-dicarboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain6b6g Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6b6g Design and Mechanism of (S)-3-Amino-4-(difluoromethylenyl)cyclopent-1-ene-1-carboxylic Acid, a Highly Potent gamma-Aminobutyric Acid Aminotransferase Inactivator for the Treatment of Addiction.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		F351 T353
Binding residue
(residue number reindexed from 1)		F341 T343
Annotation score1
Enzymatic activity
Enzyme Commision number 2.6.1.19: 4-aminobutyrate--2-oxoglutarate transaminase.
2.6.1.22: (S)-3-amino-2-methylpropionate transaminase.
Gene Ontology
Molecular Function
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding
GO:0032145 succinate-semialdehyde dehydrogenase binding
GO:0034386 4-aminobutyrate:2-oxoglutarate transaminase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0047298 (S)-3-amino-2-methylpropionate transaminase activity
GO:0051537 2 iron, 2 sulfur cluster binding
Biological Process
GO:0009448 gamma-aminobutyric acid metabolic process
GO:0009450 gamma-aminobutyric acid catabolic process
GO:0048148 behavioral response to cocaine
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0005829 cytosol
GO:0032144 4-aminobutyrate transaminase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6b6g, PDBe:6b6g, PDBj:6b6g
PDBsum6b6g
PubMed29381352
UniProtP80147|GABT_PIG 4-aminobutyrate aminotransferase, mitochondrial (Gene Name=ABAT)

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