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Receptor Information

>3ik9 Chain F (length=216) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KPKLHYFNGRGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQ
QVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIADLG
EMIIMLPFCPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGNKL
SRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSP
RKPPPDEIYVRTVYNI

Ligand ID

BOB

InChI

InChI=1S/C19H35N3O8S/c1-2-3-4-5-14(24)15(8-9-23)31-11-13(18(28)21-10-17(26)27)22-16(25)7-6-12(20)19(29)30/h12-15,23-24H,2-11,20H2,1H3,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t12-,13-,14+,15-/m0/s1

InChIKey

CLEVVMDJDMEQKG-XQLPTFJDSA-N

SMILES

Software	SMILES
CACTVS 3.352	CCCCC[CH](O)[CH](CCO)SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O
CACTVS 3.352	CCCCC[C@@H](O)[C@H](CCO)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
OpenEye OEToolkits 1.7.0	CCCCCC(C(CCO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O
OpenEye OEToolkits 1.7.0	CCCCC[C@H]([C@H](CCO)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
ACDLabs 11.02	O=C(NC(C(=O)NCC(=O)O)CSC(C(O)CCCCC)CCO)CCC(C(=O)O)N

Formula

C19 H35 N3 O8 S

Name

(S)-2-amino-5-((R)-1-(carboxymethylamino)-3-((3S,4R)-1,4-dihydroxynonan-3-ylthio)-1-oxopropan-2-ylamino)-5-oxopentanoic acid;
L-gamma-glutamyl-S-[(1S,2R)-2-hydroxy-1-(2-hydroxyethyl)heptyl]-L-cysteinylglycine

PDB chain

3ik9 Chain E Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3ik9 Substrate specificity combined with stereopromiscuity in glutathione transferase A4-4-dependent metabolism of 4-hydroxynonenal.
Resolution	2.2 Å
Binding residue (original residue number in PDB)	D101 R131
Binding residue (residue number reindexed from 1)	D98 R128
Annotation score	2

Catalytic site (original residue number in PDB)	Y9 R15 R20
Catalytic site (residue number reindexed from 1)	Y6 R12 R17
Enzyme Commision number	1.11.1.- 2.5.1.18: glutathione transferase. 5.3.3.-

	Molecular Function
GO:0004364	glutathione transferase activity
GO:0004601	peroxidase activity
GO:0004602	glutathione peroxidase activity
GO:0004769	steroid delta-isomerase activity
GO:0005504	fatty acid binding
GO:0005515	protein binding
GO:0016740	transferase activity
GO:0016853	isomerase activity

	Biological Process
GO:0006629	lipid metabolic process
GO:0006693	prostaglandin metabolic process
GO:0006749	glutathione metabolic process
GO:0006805	xenobiotic metabolic process
GO:0030855	epithelial cell differentiation
GO:0043651	linoleic acid metabolic process
GO:0098869	cellular oxidant detoxification
GO:1901687	glutathione derivative biosynthetic process

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol
GO:0070062	extracellular exosome

PDB	RCSB:3ik9, PDBe:3ik9, PDBj:3ik9
PDBsum	3ik9
PubMed	20085333
UniProt	P08263\|GSTA1_HUMAN Glutathione S-transferase A1 (Gene Name=GSTA1)

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Structure of PDB 3ik9 Chain F Binding Site BS01