Structure of PDB 4y0d Chain C Binding Site BS02

Receptor Information
>4y0d Chain C (length=462) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFDYDGPLMKTEVPGPRSRELMKQLNIIQNAEAVHFFCNYEESRGNYLVD
VDGNRMLDLYSQISSIPIGYSHPALVKLVQQPQNVSTFINRPALGILPPE
NFVEKLRESLLSVAPKGMSQLITMACGSCSNENAFKTIFMWYRSKERGES
AFSKEELETCMINQAPGCPDYSILSFMGAFHGRTMGCLATTHSKAIHKID
IPSFDWPIAPFPRLKYPLEEFVKENQQEEARCLEEVEDLIVKYRKKKKTV
AGIIVEPIQSEGGDNHASDDFFRKLRDISRKHGCAFLVDEVQTGGGSTGK
FWAHEHWGLDDPADVMTFSKKMMTGGFFHKEEFRPNAPYRIFNTWLGDPS
KNLLLAEVINIIKREDLLSNAAHAGKVLLTGLLDLQARYPQFISRVRGRG
TFCSFDTPDESIRNKLISIARNKGVMLGGCGDKSIRFRPTLVFRDHHAHL
FLNIFSDILADF
Ligand information
Ligand IDRW2
InChIInChI=1S/C15H19N2O9P/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/h4,8,17-18H,2-3,5-6H2,1H3,(H,19,20)(H,21,22)(H2,23,24,25)/t8-/m0/s1
InChIKeyVNQKGJPXVHNUEY-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=C(CC(C2)C(=O)O)C(=O)O)O
OpenEye OEToolkits 1.9.2Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=C(C[C@@H](C2)C(=O)O)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CNC2=C(C[CH](C2)C(O)=O)C(O)=O)c1O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CNC2=C(C[C@@H](C2)C(O)=O)C(O)=O)c1O
ACDLabs 12.01O=C(O)C2=C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC(C(=O)O)C2
FormulaC15 H19 N2 O9 P
Name(1S)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-3-ene-1,3-dicarboxylic acid
ChEMBL
DrugBank
ZINCZINC000220951490
PDB chain4y0d Chain C Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4y0d Mechanism of inactivation of gamma-aminobutyric acid aminotransferase by (1S,3S)-3-amino-4-difluoromethylenyl-1-cyclopentanoic acid (CPP-115)
Resolution2.19 Å
Binding residue
(original residue number in PDB)		I72 C135 G136 S137 F189 H190 R192 E270 D298 V300 Q301 K329 R445
Binding residue
(residue number reindexed from 1)		I63 C126 G127 S128 F180 H181 R183 E261 D289 V291 Q292 K320 R436
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F189 E265 D298 Q301 K329 T353 R445
Catalytic site (residue number reindexed from 1) F180 E256 D289 Q292 K320 T344 R436
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:4y0d, PDBe:4y0d, PDBj:4y0d
PDBsum4y0d
PubMed25616005
UniProtP80147|GABT_PIG 4-aminobutyrate aminotransferase, mitochondrial (Gene Name=ABAT)

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