Structure of PDB 1xan Chain A Binding Site BS02

Receptor Information
>1xan 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 IDHXP
InChIInChI=1S/C16H14O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-4,7-8,11,17-18H,5-6H2,(H,19,20)
InChIKeyPFQGLFBMMPZYEU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1O)Oc3cc(ccc3C2CCC(=O)O)O
CACTVS 3.341OC(=O)CC[CH]1c2ccc(O)cc2Oc3cc(O)ccc13
ACDLabs 10.04O=C(O)CCC2c3c(Oc1c2ccc(O)c1)cc(O)cc3
CACTVS 3.341OC(=O)CC[C@H]1c2ccc(O)cc2Oc3cc(O)ccc13
FormulaC16 H14 O5
Name3,6-DIHYDROXY-XANTHENE-9-PROPIONIC ACID
ChEMBL
DrugBankDB01644
ZINCZINC000031977026
PDB chain1xan Chain A Residue 1024 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xan Kinetics and crystallographic analysis of human glutathione reductase in complex with a xanthene inhibitor.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V74 F78 H82 Y407
Binding residue
(residue number reindexed from 1)		V57 F61 H65 Y390
Annotation score1
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: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:0045454 cell redox homeostasis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1xan, PDBe:1xan, PDBj:1xan
PDBsum1xan
PubMed8626496
UniProtP00390|GSHR_HUMAN Glutathione reductase, mitochondrial (Gene Name=GSR)

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