Structure of PDB 1n5d Chain A Binding Site BS01

Receptor Information
>1n5d Chain A (length=288) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSNTRVALVTGANKGIGFAIVRDLCRQFAGDVVLTARDVARGQAAVKQLQ
AEGLSPRFHQLDIIDLQSIRALCDFLRKEYGGLDVLVNNAAIAFQLDNPT
PFHIQAELTMKTNFMGTRNVCTELLPLIKPQGRVVNVSSTEGVRALNECS
PELQQKFKSETITEEELVGLMNKFVEDTKNGVHRKEGWSDSTYGVTKIGV
SVLSRIYARKLREQRAGDKILLNACCPGWVRTDMGGPKAPKSPEVGAETP
VYLALLPSDAEGPHGQFVTDKKVVEWGVPPESYPWVNA
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain1n5d Chain A Residue 300 [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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PDB1n5d Porcine Carbonyl Reductase: Structural Basis for a Functional Monomer in Short-Chain Dehydrogenases/Reductases
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G11 N13 K14 G15 I16 R37 R41 D62 N89 A90 A91 I92 V137 S139 Y193 K197 P227 G228 W229 V230 T232 M234 G235
Binding residue
(residue number reindexed from 1)		G11 N13 K14 G15 I16 R37 R41 D62 N89 A90 A91 I92 V137 S139 Y193 K197 P227 G228 W229 V230 T232 M234 G235
Annotation score4
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: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: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:0042373 vitamin K metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Cellular Component
External links
PDB RCSB:1n5d, PDBe:1n5d, PDBj:1n5d
PDBsum1n5d
PubMed11279087
UniProtQ28960|CBR1_PIG Carbonyl reductase [NADPH] 1 (Gene Name=CBR1)

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