Structure of PDB 4z3d Chain A Binding Site BS01

Receptor Information
>4z3d Chain A (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQ
AEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPT
PFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCS
PELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGV
TVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETP
VYLALLPPDAEGPHGQFVSEKRVEQW
Ligand information
Ligand IDGSH
InChIInChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKeyRWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
FormulaC10 H17 N3 O6 S
NameGLUTATHIONE
ChEMBLCHEMBL1543
DrugBankDB00143
ZINCZINC000003830891
PDB chain4z3d Chain A 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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PDB4z3d Structural insights on the catalytic site protection of human carbonyl reductase 1 by glutathione.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F94 K95 Q105 S139 A192 Y193
Binding residue
(residue number reindexed from 1)		F94 K95 Q105 S139 A192 Y193
Annotation score2
Binding affinityMOAD: Ka=87200M^-1
Enzymatic activity
Enzyme Commision number 1.1.1.184: carbonyl reductase (NADPH).
1.1.1.189: prostaglandin-E2 9-reductase.
1.1.1.196: 15-hydroxyprostaglandin-D dehydrogenase (NADP(+)).
1.1.1.197: 15-hydroxyprostaglandin dehydrogenase (NADP(+)).
1.1.1.71: alcohol dehydrogenase [NAD(P)(+)].
Gene Ontology
Molecular Function
GO:0004090 carbonyl reductase (NADPH) activity
GO:0005515 protein binding
GO:0008106 alcohol dehydrogenase (NADP+) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0016655 oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor
GO:0047020 15-hydroxyprostaglandin-D dehydrogenase (NADP+) activity
GO:0047021 15-hydroxyprostaglandin dehydrogenase (NADP+) activity
GO:0050221 prostaglandin E2 9-reductase activity
GO:0160163 S-nitrosoglutathione reductase (NADPH) activity
Biological Process
GO:0006629 lipid metabolic process
GO:0006805 xenobiotic metabolic process
GO:0008211 glucocorticoid metabolic process
GO:0019371 cyclooxygenase pathway
GO:0030855 epithelial cell differentiation
GO:0042373 vitamin K metabolic process
GO:2000379 positive regulation of reactive oxygen species metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome
GO:1903561 extracellular vesicle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4z3d, PDBe:4z3d, PDBj:4z3d
PDBsum4z3d
PubMed26381805
UniProtP16152|CBR1_HUMAN Carbonyl reductase [NADPH] 1 (Gene Name=CBR1)

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