Structure of PDB 7eps Chain C Binding Site BS01

Receptor Information
>7eps Chain C (length=310) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKILIIGANGQIGSELALALAERYGRENVIASDVVPTGRHVHLPFEVLNA
TDRGELATVVERHGITQVYLLAAALSATGEKAPQWAWNLNMTSLLNVLEL
ARQTGLEKIFWPSSIAAFGPTTPAGQTPQKTVMEPTTVYGISKQAGEGWC
RWYHANHGVDVRSIRYPGLISHKTPPGGGTTDYAVDIFHAAVTGEPYTCF
LKEDEALPMMYMPDAIRATIELMEAPADKLSERGSYNIAGMSFTPAQIAA
AIREQVPGFQIRYEPDYRQAIAQGWPDSIDDSVARADWGWKAQYGLKEMV
ADMLANLKAT
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 chain7eps Chain C 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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PDB7eps Partial Consensus Design and Enhancement of Protein Function by Secondary-Structure-Guided Consensus Mutations.
Resolution2.102 Å
Binding residue
(original residue number in PDB)		N14 G15 Q16 I17 D38 V39 L53 A55 L76 A77 A78 L94 P117 Y144 K148 Y171 L174
Binding residue
(residue number reindexed from 1)		N9 G10 Q11 I12 D33 V34 L48 A50 L71 A72 A73 L89 P112 Y139 K143 Y166 L169
Annotation score4
External links