Structure of PDB 8whg Chain E Binding Site BS01

Receptor Information
>8whg Chain E (length=289) Species: 1938 (Streptomyces viridochromogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQAPVSVIGLGLMGQALAAAFLKAGHPTTVWNRRAAKADQLVSEGATRAG
SVADAIAASPLVVLCVSDYGAVRELLDPLAGSLKGKVVVNYTTGTSTQAR
ETAEWAAGVETTYLDGAIMGPPPWLATDRAILLYSGPKAAFEEHEATLRA
LGAAGTTYLDTDHGLSALYDMSLLGIMWGVLNGFLQGAALLGTAKVKATT
FAPLANTLINLITERVTAYAPQIDEGKYPAGDATMTVHQDAMEHLAEESE
TLGISAEMPRFFKALADRAVADGHADSGYAAMIEQFRKP
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 chain8whg Chain E 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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PDB8whg A structure of imine reductase mutant at 2.7 Angstroms resolution.
Resolution2.71 Å
Binding residue
(original residue number in PDB)
G15 L16 G17 L18 M19 N38 R39 R40 C71 V72 S73 A77 E80 T98 T99
Binding residue
(residue number reindexed from 1)
G9 L10 G11 L12 M13 N32 R33 R34 C65 V66 S67 A71 E74 T92 T93
Annotation score4
External links