Structure of PDB 3ljr Chain B Binding Site BS02

Receptor Information
>3ljr Chain B (length=244) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGLELFLDLVSQPSRAVYIFAKKNGIPLELRTVDLVKGQHKSKEFLQINS
LGKLPTLKDGDFILTESSAILIYLSCKYQTPDHWYPSDLQARARVHEYLG
WHADCIRGTFGIPLWVQVLGPLIGVQVPEEKVERNRTAMDQALQWLEDKF
LGDRPFLAGQQVTLADLMALEELMQPVALGYELFEGRPRLAAWRGRVEAF
LGAELCQEAHSIILSILEQAAKKTLPTPSPEAYQAMLLRIARIP
Ligand information
Ligand IDGGC
InChIInChI=1S/C21H25N3O6S/c22-16(21(29)30)8-9-18(25)24-17(20(28)23-10-19(26)27)12-31-11-14-6-3-5-13-4-1-2-7-15(13)14/h1-7,16-17H,8-12,22H2,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t16-,17-/m0/s1
InChIKeyIHZCIRSQSFPOLH-IRXDYDNUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CSCc1cccc2ccccc12)C(=O)NCC(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSCc2cccc1ccccc12
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
CACTVS 3.341N[CH](CCC(=O)N[CH](CSCc1cccc2ccccc12)C(=O)NCC(O)=O)C(O)=O
FormulaC21 H25 N3 O6 S
Name1-MENAPHTHYL GLUTATHIONE CONJUGATE
ChEMBL
DrugBankDB03885
ZINCZINC000012504001
PDB chain3ljr Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3ljr Human theta class glutathione transferase: the crystal structure reveals a sulfate-binding pocket within a buried active site.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		V10 S11 Q12 P13 L35 H40 K41 K53 L54 E66 S67 W115 L119
Binding residue
(residue number reindexed from 1)		V10 S11 Q12 P13 L35 H40 K41 K53 L54 E66 S67 W115 L119
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) S11
Catalytic site (residue number reindexed from 1) S11
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0005515 protein binding
GO:0016740 transferase activity
Biological Process
GO:0006749 glutathione metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ljr, PDBe:3ljr, PDBj:3ljr
PDBsum3ljr
PubMed9551553
UniProtP0CG30|GSTT2_HUMAN Glutathione S-transferase theta-2B (Gene Name=GSTT2B)

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