Structure of PDB 7epr Chain D Binding Site BS01

Receptor Information
>7epr Chain D (length=284) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KILIVGACGQIGSELALALAERYGNTNVITSDIRTHEMLDATDRGELATV
VERHKITQVYLLAALLSATGEKNPQWAWNLNMTSLLNVLELARIKRVFWP
SSIAVFGPTTPKENTPQYTVMEPSTVYGISKQAGEGWCRWYHANHGVDVR
SVRYPGLISWKTPPGGGTTDYAVDIFHAAVTGTCFLSEDTALPMMYMPDA
IRATIELMEAPADKIKIRSSYNLAGMSFTPAQIAAAIISYEPDYRQAIAD
SWPASIDDSVARADWGWKPEFDLKEMVADMLANL
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 D 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)		G15 Q16 I17 D38 I39 L53 D54 A55 L76 A77 A78 L94 P117 Y144 K148 Y171 L174 G182
Binding residue
(residue number reindexed from 1)		G9 Q10 I11 D32 I33 L39 D40 A41 L62 A63 A64 L80 P100 Y127 K131 Y154 L157 G165
Annotation score4
External links