Structure of PDB 7epr Chain B Binding Site BS01

Receptor Information
>7epr Chain B (length=310) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEKILIVGACGQIGSELALALAERYGNTNVITSDIREGGRHNSGTHEMLD
ATDRGELATVVERHKITQVYLLAALLSATGEKNPQWAWNLNMTSLLNVLE
LARQTKIKRVFWPSSIAVFGPTTPKENTPQYTVMEPSTVYGISKQAGEGW
CRWYHANHGVDVRSVRYPGLISWKTPPGGGTTDYAVDIFHAAVTGGKYTC
FLSEDTALPMMYMPDAIRATIELMEAPADKIKIRSSYNLAGMSFTPAQIA
AAIREQIPDFKISYEPDYRQAIADSWPASIDDSVARADWGWKPEFDLKEM
VADMLANLKA
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)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)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]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)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain7epr Chain B Residue 401 [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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PDB7epr Partial Consensus Design and Enhancement of Protein Function by Secondary-Structure-Guided Consensus Mutations.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G12 G15 Q16 I17 D38 I39 R40 D54 A55 L76 A77 A78 L94 P117 Y144 K148 Y171 L174
Binding residue
(residue number reindexed from 1)		G8 G11 Q12 I13 D34 I35 R36 D50 A51 L72 A73 A74 L90 P113 Y140 K144 Y167 L170
Annotation score4
External links