Structure of PDB 4zsy Chain B Binding Site BS03

Receptor Information
>4zsy Chain B (length=460) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYDGPLMKTEVPGPRSRELMKQLNIIQNAEAVHFFCNYEESRGNYLVDVD
GNRMLDLYSQISSIPIGYSHPALVKLVQQPQNVSTFINRPALGILPPENF
VEKLRESLLSVAPKGMSQLITMACGSCSNENAFKTIFMWYRSKERGESAF
SKEELETCMINQAPGCPDYSILSFMGAFHGRTMGCLATTHSKAIHKIDIP
SFDWPIAPFPRLKYPLEEFVKENQQEEARCLEEVEDLIVKYRKKKKTVAG
IIVEPIQSEGGDNHASDDFFRKLRDISRKHGCAFLVDEVQTGGGSTGKFW
AHEHWGLDDPADVMTFSKKMMTGGFFHKEEFRPNAPYRIFNTWLGDPSKN
LLLAEVINIIKREDLLSNAAHAGKVLLTGLLDLQARYPQFISRVRGRGTF
CSFDTPDESIRNKLISIARNKGVMLGGCGDKSIRFRPTLVFRDHHAHLFL
NIFSDILADF
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 chain4zsy Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zsy Mechanism of Inactivation of GABA Aminotransferase by (E)- and (Z)-(1S,3S)-3-Amino-4-fluoromethylenyl-1-cyclopentanoic Acid.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		I72 C135 G136 S137 F189 H190 R192 D298 V300 Q301 K329
Binding residue
(residue number reindexed from 1)		I61 C124 G125 S126 F178 H179 R181 D287 V289 Q290 K318
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) F178 E254 D287 Q290 K318 T342 R434
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:4zsy, PDBe:4zsy, PDBj:4zsy
PDBsum4zsy
PubMed26110556
UniProtP80147|GABT_PIG 4-aminobutyrate aminotransferase, mitochondrial (Gene Name=ABAT)

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