Structure of PDB 4kae Chain B Binding Site BS01

Receptor Information
>4kae Chain B (length=215) Species: 455488 (Anaeromyxobacter dehalogenans 2CP-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FQSMTLRLYSYWRSSSAWRVRLGLALKGLAYEYRAVDLLAQEQFQAAHQA
RNSQVPVLEVEEDGRTHLLVQSMAILEWLEERHPEPALLPPDLWGRARVR
ALAEHVNSGTQPMQNALVLRMLREKVPGWDREWARFFIARGLAALETAVR
DGAGRFSHGDAPTLADCYLVPQLYNARRFGLDLEPYPTLRRVDEACAALA
PFQAAHPDRQPDAPP
Ligand information
Ligand IDTGG
InChIInChI=1S/C14H21N3O10S/c15-6(13(24)25)1-2-9(18)17-7(12(23)16-4-11(21)22)5-28-8(14(26)27)3-10(19)20/h6-8H,1-5,15H2,(H,16,23)(H,17,18)(H,19,20)(H,21,22)(H,24,25)(H,26,27)/t6-,7-,8+/m0/s1
InChIKeyPWCIUOASSAHGHI-BIIVOSGPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(=O)N[C@@H](CS[C@H](CC(=O)O)C(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
ACDLabs 10.04O=C(O)C(SCC(NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)CC(=O)O
OpenEye OEToolkits 1.5.0C(CC(=O)NC(CSC(CC(=O)O)C(=O)O)C(=O)NCC(=O)O)C(C(=O)O)N
CACTVS 3.341N[CH](CCC(=O)N[CH](CS[CH](CC(O)=O)C(O)=O)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CS[C@H](CC(O)=O)C(O)=O)C(=O)NCC(O)=O)C(O)=O
FormulaC14 H21 N3 O10 S
NameGAMMA-GLUTAMYL-S-(1,2-DICARBOXYETHYL)CYSTEINYLGLYCINE
ChEMBL
DrugBank
ZINCZINC000013451235
PDB chain4kae 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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PDB4kae Crystal structure of Maleylacetoacetate isomerase from Anaeromyxobacter dehalogenans 2CP-1, TARGET EFI-507175, with bound dicarboxyethyl glutathione and citrate in the active site
Resolution1.5 Å
Binding residue
(original residue number in PDB)		S11 S12 S13 E39 Q53 V54 Q70 S71 Q110 N114 A115 N174
Binding residue
(residue number reindexed from 1)		S14 S15 S16 E42 Q54 V55 Q71 S72 Q111 N115 A116 N175
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:4kae, PDBe:4kae, PDBj:4kae
PDBsum4kae
PubMed
UniProtB8J605

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