Structure of PDB 8whg Chain E Binding Site BS01
Receptor Information
>8whg Chain E (length=289) Species:
1938
(Streptomyces viridochromogenes) [
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AQAPVSVIGLGLMGQALAAAFLKAGHPTTVWNRRAAKADQLVSEGATRAG
SVADAIAASPLVVLCVSDYGAVRELLDPLAGSLKGKVVVNYTTGTSTQAR
ETAEWAAGVETTYLDGAIMGPPPWLATDRAILLYSGPKAAFEEHEATLRA
LGAAGTTYLDTDHGLSALYDMSLLGIMWGVLNGFLQGAALLGTAKVKATT
FAPLANTLINLITERVTAYAPQIDEGKYPAGDATMTVHQDAMEHLAEESE
TLGISAEMPRFFKALADRAVADGHADSGYAAMIEQFRKP
Ligand information
Ligand ID
NAP
InChI
InChI=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
InChIKey
XJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1cc(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 3.341
NC(=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 3.341
NC(=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 1.5.0
c1cc(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
Formula
C21 H28 N7 O17 P3
Name
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBL
CHEMBL295069
DrugBank
DB03461
ZINC
PDB chain
8whg Chain E Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
8whg
A structure of imine reductase mutant at 2.7 Angstroms resolution.
Resolution
2.71 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 score
4
External links
PDB
RCSB:8whg
,
PDBe:8whg
,
PDBj:8whg
PDBsum
8whg
PubMed
UniProt
D9X416
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