Structure of PDB 7ejh Chain A Binding Site BS01
Receptor Information
>7ejh Chain A (length=253) Species:
33962
(Lentilactobacillus kefiri) [
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GMTDRLKGKVAIVTGGTLGIGLAIADKFVEEGAKVVITGRHADVGEKAAK
SIGGTDVIRFVQHDASDEAGWTKLFDTTEEAFGPVTTVVNNAGIAVSKSV
EDTTTEEWRKLLSVNLDGVFFGTRLGIQRMKNKGLGASIINMSSIEGLVG
DPTQGAYNASKGAVRIMSKSAALDCALKDYDVRVNTVHPGPIKTPLVDDA
EGAEEFFSQRTKTPMGHIGEPNDIAWICVYLASDESKFATGAEFVVDGGY
TAQ
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
7ejh Chain A Residue 302 [
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Receptor-Ligand Complex Structure
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PDB
7ejh
Photoinduced chemomimetic biocatalysis for enantioselective intermolecular radical conjugate addition
Resolution
1.72884 Å
Binding residue
(original residue number in PDB)
G14 T16 I19 R39 H40 D63 A64 N90 A91 V113 M141 S143 Y156 K160 P188 G189 P190 I191 T193 P194 L195
Binding residue
(residue number reindexed from 1)
G15 T17 I20 R40 H41 D64 A65 N91 A92 V114 M142 S144 Y157 K161 P189 G190 P191 I192 T194 P195 L196
Annotation score
4
Enzymatic activity
Enzyme Commision number
1.1.1.-
Gene Ontology
Molecular Function
GO:0000166
nucleotide binding
GO:0016491
oxidoreductase activity
GO:0016616
oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0046872
metal ion binding
View graph for
Molecular Function
External links
PDB
RCSB:7ejh
,
PDBe:7ejh
,
PDBj:7ejh
PDBsum
7ejh
PubMed
UniProt
Q6WVP7
|RADH_LENKE NADP-dependent (R)-specific alcohol dehydrogenase (Gene Name=adh)
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