Structure of PDB 1y1p Chain B Binding Site BS02

Receptor Information
>1y1p Chain B (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 IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain1y1p Chain B Residue 2002 [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)		N21 G22 F23 R44 M72 S93 V94
Binding residue
(residue number reindexed from 1)		N20 G21 F22 R43 M71 S92 V93
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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