Structure of PDB 4y0i Chain A Binding Site BS01

Receptor Information
>4y0i 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 IDPSZ
InChIInChI=1S/C13H15N2O7PS/c1-7-12(16)10(8(3-14-7)5-22-23(19,20)21)4-15-9-2-11(13(17)18)24-6-9/h2-3,6,15-16H,4-5H2,1H3,(H,17,18)(H2,19,20,21)
InChIKeySUKBSASAEROGCJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(sc2)C(=O)O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNc2csc(c2)C(O)=O)c1O
ACDLabs 10.04O=P(O)(O)OCc1c(c(O)c(nc1)C)CNc2cc(sc2)C(=O)O
FormulaC13 H15 N2 O7 P S
Name4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]THIOPHENE-2-CARBOXYLIC ACID
ChEMBL
DrugBank
ZINCZINC000034553600
PDB chain4y0i Chain A Residue 501 [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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PDB4y0i GABA-aminotransferase inactivated by conformationally-restricted inactivator
Resolution1.662 Å
Binding residue
(original residue number in PDB)		C135 G136 S137 F189 H190 R192 E270 D298 V300 Q301 K329
Binding residue
(residue number reindexed from 1)		C125 G126 S127 F179 H180 R182 E260 D288 V290 Q291 K319
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) F179 E255 D288 Q291 K319 T343 R435
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4y0i, PDBe:4y0i, PDBj:4y0i
PDBsum4y0i
PubMed
UniProtP80147|GABT_PIG 4-aminobutyrate aminotransferase, mitochondrial (Gene Name=ABAT)

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