Structure of PDB 1y1p Chain A Binding Site BS01

Receptor Information
>1y1p Chain A (length=342) Species: 5005 (Sporobolomyces salmonicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKIDNAVLPEGSLVLVTGANGFVASHVVEQLLEHGYKVRGTARSASKLAN
LQKRWDAKYPGRFETAVVEDMLKQGAYDEVIKGAAGVAHIASVVSFSNKY
DEVVTPAIGGTLNALRAAAATPSVKRFVLTSSTVSALIPKPNVEGIYLDE
KSWNLESIDKAKTLPESDPQKSLWVYAASKTEAELAAWKFMDENKPHFTL
NAVLPNYTIGTIFDPETQSGSTSGWMMSLFNGEVSPALALMPPQYYVSAV
DIGLLHLGCLVLPQIERRRVYGTAGTFDWNTVLATFRKLYPSKTFPADFP
DQGQDLSKFDTAPSLEILKSLGRPGWRSIEESIKDLVGSETA
Ligand information
Ligand IDNMN
InChIInChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9-,11-/m1/s1
InChIKeyDAYLJWODMCOQEW-TURQNECASA-O
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N
ACDLabs 10.04O=C(c1ccc[n+](c1)C2OC(C(O)C2O)COP(=O)(O)O)N
FormulaC11 H16 N2 O8 P
NameBETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE;
NICOTINAMIDE MONONUCLEOTIDE
ChEMBL
DrugBank
ZINCZINC000004228273
PDB chain1y1p Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1y1p X-ray Structures of NADPH-dependent Carbonyl Reductase from Sporobolomyces salmonicolor Provide Insights into Stereoselective Reductions of Carbonyl Compounds
Resolution1.6 Å
Binding residue
(original residue number in PDB)		F23 V24 I91 T131 S133 Y177 K181 P206 N207 T209 S222 T223
Binding residue
(residue number reindexed from 1)		F22 V23 I90 T130 S132 Y176 K180 P205 N206 T208 S221 T222
Annotation score2
Enzymatic activity
Enzyme Commision number 1.1.1.2: alcohol dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
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
Biological Process
GO:0008150 biological_process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1y1p, PDBe:1y1p, PDBj:1y1p
PDBsum1y1p
PubMed16095619
UniProtQ9UUN9|ALD2_SPOSA Aldehyde reductase 2

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