Structure of PDB 1b48 Chain A Binding Site BS01

Receptor Information
>1b48 Chain A (length=221) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAKPKLYYFNGRGRMESIRWLLAAAGVEFEEEFLETREQYEKMQKDGHLL
FGQVPLVEIDGMMLTQTRAILSYLAAKYNLYGKDLKERVRIDMYADGTQD
LMMMIAVAPFKTPKEKEESYDLILSRAKTRYFPVFEKILKDHGEAFLVGN
QLSWADIQLLEAILMVEELSAPVLSDFPLLQAFKTRISNIPTIKKFLQPG
SQRKPPPDGPYVEVVRIVLKF
Ligand information
Ligand IDHAG
InChIInChI=1S/C19H33N3O8S/c1-2-3-4-5-13-14(8-17(26)30-13)31-10-12(18(27)21-9-16(24)25)22-15(23)7-6-11(20)19(28)29/h11-14,17,26H,2-10,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/t11-,12-,13+,14-,17+/m0/s1
InChIKeyICRIFHIWWXQBPY-JEJJNBGPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCC1C(CC(O1)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
OpenEye OEToolkits 1.5.0CCCCC[C@@H]1[C@H](C[C@@H](O1)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
ACDLabs 10.04O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC1C(OC(O)C1)CCCCC
CACTVS 3.341CCCCC[C@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
CACTVS 3.341CCCCC[CH]1O[CH](O)C[CH]1SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O
FormulaC19 H33 N3 O8 S
Name4-S-GLUTATHIONYL-5-PENTYL-TETRAHYDRO-FURAN-2-OL;
GSHNA
ChEMBL
DrugBankDB04521
ZINCZINC000031976570
PDB chain1b48 Chain A Residue 223 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1b48 Crystal structure of a murine glutathione S-transferase in complex with a glutathione conjugate of 4-hydroxynon-2-enal in one subunit and glutathione in the other: evidence of signaling across the dimer interface.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G14 Q54 V55 P56 T66 Q67 T68 F111 Y212 L220 F222
Binding residue
(residue number reindexed from 1)		G13 Q53 V54 P55 T65 Q66 T67 F110 Y211 L219 F221
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) Y9 R15 R20
Catalytic site (residue number reindexed from 1) Y8 R14 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
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1b48, PDBe:1b48, PDBj:1b48
PDBsum1b48
PubMed10508391
UniProtP24472|GSTA4_MOUSE Glutathione S-transferase A4 (Gene Name=Gsta4)

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