Structure of PDB 3fz5 Chain C Binding Site BS01

Receptor Information
>3fz5 Chain C (length=192) Species: 272943 (Cereibacter sphaeroides 2.4.1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNAMNPIEFWFDFSSGYAFFAAQRIEALAAELGRTVLWRPYMLGLSSTPL
KRDYAQRDWARIARQRGLTFRPPADHPHVALAATRAFYWIEAQSPDAATA
FAQRVFDLYFSDRLDTASPEAVSRLGPEVGLEPEALLAGIADPALKETVR
KIGEDAVARGIFGSPFFLVDDEPFWGWDRMEMMAEWIRTGGW
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 chain3fz5 Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fz5 Crystal structure of possible 2-hydroxychromene-2-carboxylate isomerase from Rhodobacter sphaeroides
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S12 Y14 G41 S171 G183 W184 D185
Binding residue
(residue number reindexed from 1)		S15 Y17 G44 S164 G176 W177 D178
Annotation score1
Enzymatic activity
Enzyme Commision number 5.99.1.4: 2-hydroxychromene-2-carboxylate isomerase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0004602 glutathione peroxidase activity
GO:0016491 oxidoreductase activity
GO:0016853 isomerase activity
GO:0018845 2-hydroxychromene-2-carboxylate isomerase activity
GO:0046872 metal ion binding
Biological Process
GO:0006749 glutathione metabolic process
GO:0098869 cellular oxidant detoxification
GO:1901170 naphthalene catabolic process
Cellular Component
GO:0005777 peroxisome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3fz5, PDBe:3fz5, PDBj:3fz5
PDBsum3fz5
PubMed
UniProtQ3J568

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