Structure of PDB 4gr1 Chain A Binding Site BS02

Receptor Information
>4gr1 Chain A (length=461) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VASYDYLVIGGGSGGLASARRAAELGARAAVVESHKLGGTCVNVGCVPKK
VMWNTAVHSEFMHDHADYGFPSCEGKFNWRVIKEKRDAYVSRLNAIYQNN
LTKSHIEIIRGHAAFTSDPKPTIEVSGKKYTAPHILIATGGMPSTPHESQ
IPGASLGITSDGFFQLEELPGRSVIVGAGYIAVEMAGILSALGSKTSLMI
RHDKVLRSFDSMISTNCTEELENAGVEVLKFSQVKEVKKTLSGLEVSMVT
AVPGRLPVMTMIPDVDCLLWAIGRVPNTKDLSLNKLGIQTDDKGHIIVDE
FQNTNVKGIYAVGDVCGKALLTPVAIAAGRKLAHRLFEYKEDSKLDYNNI
PTVVFSHPPIGTVGLTEDEAIHKYGIENVKTYSTSFTPMYHAVTKRKTKC
VMKMVCANKEEKVVGIHMQGLGCDEMLQGFAVAVKMGATKADFDNTVAIH
PTSSEELVTLR
Ligand information
Ligand IDRGS
InChIInChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-23-17(33)11(25-13(27)5-15(29)30)7-39-40-8-12(26-14(28)6-16(31)32)18(34)24-4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11+,12+/m0/s1
InChIKeyMRZMTLNHPCSZCE-NNYUYHANSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CNC(=O)C(CSSCC(C(=O)NCCC(C(=O)O)N)NC(=O)CC(=O)O)NC(=O)CC(=O)O)C(C(=O)O)N
OpenEye OEToolkits 1.5.0C(CNC(=O)[C@@H](CSSC[C@H](C(=O)NCC[C@@H](C(=O)O)N)NC(=O)CC(=O)O)NC(=O)CC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.341N[CH](CCNC(=O)[CH](CSSC[CH](NC(=O)CC(O)=O)C(=O)NCC[CH](N)C(O)=O)NC(=O)CC(O)=O)C(O)=O
CACTVS 3.341N[C@@H](CCNC(=O)[C@@H](CSSC[C@@H](NC(=O)CC(O)=O)C(=O)NCC[C@H](N)C(O)=O)NC(=O)CC(O)=O)C(O)=O
ACDLabs 10.04O=C(NC(C(=O)NCCC(C(=O)O)N)CSSCC(C(=O)NCCC(C(=O)O)N)NC(=O)CC(=O)O)CC(=O)O
FormulaC20 H32 N6 O12 S2
Name4N-MALONYL-CYSTEINYL-2,4-DIAMINOBUTYRATE DISULFIDE
ChEMBL
DrugBank
ZINCZINC000024986459
PDB chain4gr1 Chain A Residue 481 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gr1 The binding of the retro-analogue of glutathione disulfide to glutathione reductase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L110 Y114 R347
Binding residue
(residue number reindexed from 1)		L93 Y97 R330
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) L54 C58 C63 K66 Y197 E201 A465 H467 E472
Catalytic site (residue number reindexed from 1) L37 C41 C46 K49 Y180 E184 A448 H450 E455
Enzyme Commision number 1.8.1.7: glutathione-disulfide reductase.
Gene Ontology
Molecular Function
GO:0004362 glutathione-disulfide reductase (NADPH) activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0016668 oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding
Biological Process
GO:0006749 glutathione metabolic process
GO:0034599 cellular response to oxidative stress
GO:0045454 cell redox homeostasis
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0005829 cytosol
GO:0009897 external side of plasma membrane
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:4gr1, PDBe:4gr1, PDBj:4gr1
PDBsum4gr1
PubMed2355009
UniProtP00390|GSHR_HUMAN Glutathione reductase, mitochondrial (Gene Name=GSR)

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