Structure of PDB 4kdy Chain B Binding Site BS01

Receptor Information
>4kdy Chain B (length=216) Species: 455488 (Anaeromyxobacter dehalogenans 2CP-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FQSMTLRLYSYWRSSSAWRVRLGLALKGLAYEYRAVDLLAQEQFQAAHQA
RNPMSQVPVLEVEEDGRTHLLVQSMAILEWLEERHPEPALLPPDLWGRAR
VRALAEHVNSGTQPMQNALVLRMLREKVPGWDREWARFFIARGLAALETA
VRDGAGRFSHGDAPTLADCYLVPQLYNARRFGLDLEPYPTLRRVDEACAA
LAPFQAAHPDRQPDAP
Ligand information
Ligand IDGSH
InChIInChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKeyRWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
FormulaC10 H17 N3 O6 S
NameGLUTATHIONE
ChEMBLCHEMBL1543
DrugBankDB00143
ZINCZINC000003830891
PDB chain4kdy Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kdy Crystal structure of maleylacetoacetate isomerase from Anaeromyxobacter dehalogenans 2CP-1, Target EFI-507175, with bound GSH in the active site
Resolution1.5 Å
Binding residue
(original residue number in PDB)		S11 S13 L35 Q38 Q42 Q53 V54 Q70 S71
Binding residue
(residue number reindexed from 1)		S14 S16 L38 Q41 Q45 Q56 V57 Q73 S74
Annotation score1
Enzymatic activity
Enzyme Commision number 5.2.1.2: maleylacetoacetate isomerase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004364 glutathione transferase activity
GO:0016034 maleylacetoacetate isomerase activity
GO:0016853 isomerase activity
Biological Process
GO:0006559 L-phenylalanine catabolic process
GO:0006749 glutathione metabolic process
GO:0009072 aromatic amino acid metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4kdy, PDBe:4kdy, PDBj:4kdy
PDBsum4kdy
PubMed
UniProtB8J605

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