Structure of PDB 8hfj Chain A Binding Site BS01

Receptor Information
>8hfj Chain A (length=258) Species: 2979285 (Cercospora sp. JNU001) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPGRLDGKVALVTGSGRGIGAAVAVHLGLLGAKVVVNYANSPTHAQKVVD
EIKQLGSDAIAIKADVRQVPEIVRLFDEAVAHFGQLDIAVSNSGVVSFGH
LKDVTEEEFDRVFSLNTRGQFFVAREAYKHLNNGGRIIMTSSNTSRDFSV
PKFSLYSGSKGAIDSFVRIFSKDCGDKKITVNAVAPGGTVTDMFHDVSQH
YIPGETYTPEERQKMAAHASPLHRNGFPEDIARVVGFLVSAEGEWINGKV
LTVDGGAA
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 chain8hfj 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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PDB8hfj Structural analysis of an anthrol reductase inspires enantioselective synthesis of enantiopure hydroxycycloketones and beta-halohydrins.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		G23 R26 G27 I28 Y47 A48 N49 S50 D74 V75 N101 S102 G103 L124 T149 S150 Y165 K169 P195 G196 T198 T200 M202
Binding residue
(residue number reindexed from 1)		G14 R17 G18 I19 Y38 A39 N40 S41 D65 V66 N92 S93 G94 L115 T140 S141 Y156 K160 P186 G187 T189 T191 M193
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:8hfj, PDBe:8hfj, PDBj:8hfj
PDBsum8hfj
PubMed36681664
UniProtA0A2G5I2X5

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