Structure of PDB 7opy Chain B Binding Site BS01

Receptor Information
>7opy Chain B (length=217) Species: 9838 (Camelus dromedarius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PMILGYWDIRGLAHAIRLLLEYTGSDYEEKIYSMGDAPDYDRSQWLSEKF
KLGLDFPNLPYLIDGAHRLTQSNAILRYIARKHNLCGETEEEKIRVDVLE
NQAMDTRLDFARVCYNPDFEKLKPGFLKEIPEKMKLFSEFLGKRTWFAGD
KLNYVDFLAYDVLDVYRIFEPKCLDEFPNLKDFMSRFEGLKKISAYMKSS
RFLRSPLFLKMAMWGNK
Ligand information
Ligand IDGTB
InChIInChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1
InChIKeyOAWORKDPTSAMBZ-STQMWFEESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]
ACDLabs 12.01O=[N+]([O-])c1ccc(cc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
OpenEye OEToolkits 1.7.0c1cc(ccc1CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)[N+](=O)[O-]
CACTVS 3.370N[CH](CCC(=O)N[CH](CSCc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
FormulaC17 H22 N4 O8 S
NameS-(P-NITROBENZYL)GLUTATHIONE
ChEMBL
DrugBankDB03686
ZINCZINC000003874914
PDB chain7opy Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7opy Structural and Functional Characterization of Camelus dromedarius Glutathione Transferase M1-1.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		W7 L12 R42 W45 K49 N58 L59 Q71 S72 R107 A111
Binding residue
(residue number reindexed from 1)		W7 L12 R42 W45 K49 N58 L59 Q71 S72 R107 A111
Annotation score3
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0016740 transferase activity
GO:0042802 identical protein binding
Biological Process
GO:0006629 lipid metabolic process
GO:0006749 glutathione 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:7opy, PDBe:7opy, PDBj:7opy
PDBsum7opy
PubMed35054499
UniProtG9B5E4

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