Structure of PDB 4z3d Chain D Binding Site BS01

Receptor Information
>4z3d Chain D (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAE
GLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPF
HIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPE
LQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTV
LSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVY
LALLPPDAEGPHGQFVSEKRVEQW
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 D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		A93 F94 Q105 S139 A192 Y193 M234 A235
Binding residue
(residue number reindexed from 1)		A91 F92 Q103 S137 A190 Y191 M232 A233
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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