Structure of PDB 4hgd Chain A Binding Site BS01

Receptor Information
>4hgd Chain A (length=299) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKRVAVAQLCSSADLTKNLKVVKELISEAIQKKADVVFLPEASDYLSQNP
LHSRYLAQKSPKFIRQLQSSITDLVRDNSRNIDVSIGVHLPPSEQDLLEG
NDRVRNVLLYIDHEGKILQEYQKLHLFDVDVPNPILKESKSVQPGKAIPD
IIESPLGKLGSAISYDIRFPEFSLKLRSMGAEILCFPSAFTIKTGEAHWE
LLGRARAVDTQCYVLMPGQVGMHDLSDPEWEKQSHMSALEKRRESWGHSM
VIDPWGKIIAHADPSTVGPQLILADLDRELLQEIRNKMPLWNQRRDDLF
Ligand information
Ligand IDKGT
InChIInChI=1S/C10H14N2O7S/c13-6(10(18)19)1-2-7(14)12-5(4-20)9(17)11-3-8(15)16/h5,20H,1-4H2,(H,11,17)(H,12,14)(H,15,16)(H,18,19)/t5-/m0/s1
InChIKeyPMIVQUCENWNWHX-YFKPBYRVSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)CNC(=O)[CH](CS)NC(=O)CCC(=O)C(O)=O
OpenEye OEToolkits 1.7.6C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)C(=O)O
CACTVS 3.370OC(=O)CNC(=O)[C@H](CS)NC(=O)CCC(=O)C(O)=O
ACDLabs 12.01O=C(NCC(=O)O)C(NC(=O)CCC(=O)C(=O)O)CS
OpenEye OEToolkits 1.7.6C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)C(=O)O
FormulaC10 H14 N2 O7 S
NameN-(4-carboxy-4-oxobutanoyl)-L-cysteinylglycine
ChEMBL
DrugBank
ZINCZINC000098209073
PDB chain4hgd Chain A Residue 407 [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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PDB4hgd Structures of enzyme-intermediate complexes of yeast Nit2: insights into its catalytic mechanism and different substrate specificity compared with mammalian Nit2
Resolution2.04 Å
Binding residue
(original residue number in PDB)		E45 K127 F131 E143 S169 Y170 R173 A194 F195 T199 R250
Binding residue
(residue number reindexed from 1)		E41 K123 F127 E138 S164 Y165 R168 A189 F190 T194 R243
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) K127 S169
Catalytic site (residue number reindexed from 1) K123 S164
Enzyme Commision number 3.5.1.128: deaminated glutathione amidase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016811 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides
GO:0050406 [acetyl-CoA carboxylase]-phosphatase activity
GO:0110050 deaminated glutathione amidase activity
Biological Process
GO:0043605 amide catabolic process
Cellular Component
GO:0005575 cellular_component
GO:0005737 cytoplasm
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4hgd, PDBe:4hgd, PDBj:4hgd
PDBsum4hgd
PubMed23897470
UniProtP47016|NIT2_YEAST Deaminated glutathione amidase (Gene Name=NIT2)

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