Structure of PDB 7yb1 Chain A Binding Site BS01

Receptor Information
>7yb1 Chain A (length=255) Species: 2979285 (Cercospora sp. JNU001) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LHIPGRLDGKVALVTGSGRGIGAAVAVHLGLLGAKVVVNYANSPTHAQKV
VDEIKQLGSDAIAIKADVRQVPEIVRLFDEAVAHFGQLDIAVSNSGVVSF
GHLKDVTEEEFDRVFSLNTRGQFFVAREAYKHLNNGGRIIMTSSNTSRDF
SVPKHSLYSGSKGAIDSFVRIFSKDCGDKKITVNAVAPGGTVTDMFHDVS
QHTYTPEERQKMAAHASPLHRNGFPEDIARVVGFLVSAEGEWINGKVLTV
DGGAA
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[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)c1ccc[n+](c1)[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 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain7yb1 Chain A Residue 301 [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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PDB7yb1 Structural analysis of an anthrol reductase inspires enantioselective synthesis of enantiopure hydroxycycloketones and beta-halohydrins.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		G23 R26 I28 Y47 A48 N49 S50 D74 N101 S102 T149 S150 S151 Y165 K169 P195 T198 T200 M202
Binding residue
(residue number reindexed from 1)		G16 R19 I21 Y40 A41 N42 S43 D67 N94 S95 T142 S143 S144 Y158 K162 P188 T191 T193 M195
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors

View graph for
Molecular Function
External links
PDB RCSB:7yb1, PDBe:7yb1, PDBj:7yb1
PDBsum7yb1
PubMed36681664
UniProtA0A2G5I2X5

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