Structure of PDB 6b6g Chain A Binding Site BS02

Receptor Information
>6b6g Chain A (length=461) 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
LNIFSDILADF
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)		I72 C135 G136 S137 F189 H190 R192 E265 E270 D298 V300 Q301 K329 R445
Binding residue
(residue number reindexed from 1)		I62 C125 G126 S127 F179 H180 R182 E255 E260 D288 V290 Q291 K319 R435
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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