Structure of PDB 4q5r Chain D Binding Site BS01

Receptor Information
>4q5r Chain D (length=202) Species: 6973 (Blattella germanica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APSYKLTYCPVKALGEPIRFLLSYGEKDFEDYRFQEGDWPNLKPSMPFGK
TPVLEIDGKQTHQSVAISRYLGKQFGLSGKDDWENLEIDMIVDTISDFRA
AIANYHYDADENSKQKKWDPLKKETIPYYTKKFDEVVKANGGYLAAGKLT
WADFYFVAILDYLNHMAKEDLVANQPNLKALREKVLGLPAIKAWVAKRPP
TD
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 chain4q5r Chain D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4q5r Crystal Structure of Glutathione S-transferase Bla g 5
Resolution2.249 Å
Binding residue
(original residue number in PDB)		C10 L15 W40 K44 K51 T52 Q64 S65
Binding residue
(residue number reindexed from 1)		C9 L14 W39 K43 K50 T51 Q63 S64
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y9 L15 R20
Catalytic site (residue number reindexed from 1) Y8 L14 R19
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0016740 transferase activity
Biological Process
GO:0006749 glutathione metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4q5r, PDBe:4q5r, PDBj:4q5r
PDBsum4q5r
PubMed
UniProtO18598|GST1_BLAGE Glutathione S-transferase

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