Structure of PDB 5b1y Chain B Binding Site BS01

Receptor Information
>5b1y Chain B (length=243) Species: 272557 (Aeropyrum pernix K1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
METTYALVTGGSRGIGRATVLRFAREGWSVVIAYKSRADLAEKTAEEARR
LGSPEAYTVRVDVGDPDSVTEMSSRVGELIPHLNVLVNAAGVLQLGGIEE
TSISEWEETLRVNLTGVYLVTKLLLPLLRKAKWASIVNVASIAGETGNVV
AGVAYSASKAGVIGLTKRLAVQLAGYGIRVNAVAPSFVETDMTRSFLRIA
SLHPLKIILKPEDVAEAILFLADPRRSRGITGHVLSINAGRRT
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 chain5b1y Chain B 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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PDB5b1y Catalytic properties and crystal structure of thermostable NAD(P)H-dependent carbonyl reductase from the hyperthermophilic archaeon Aeropyrum pernix K1.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		G10 R13 I15 Y34 K35 S36 R37 V61 D62 V63 A90 G91 V139 S141 Y155 K159 F187 V188 T190
Binding residue
(residue number reindexed from 1)		G10 R13 I15 Y34 K35 S36 R37 V61 D62 V63 A90 G91 V139 S141 Y155 K159 F187 V188 T190
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G14 V20 S141 Y155 K159
Catalytic site (residue number reindexed from 1) G14 V20 S141 Y155 K159
Enzyme Commision number 1.1.1.100: 3-oxoacyl-[acyl-carrier-protein] reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004316 3-oxoacyl-[acyl-carrier-protein] reductase (NADPH) activity
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:5b1y, PDBe:5b1y, PDBj:5b1y
PDBsum5b1y
PubMed27444325
UniProtQ9Y8Y1

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