Structure of PDB 5z75 Chain A Binding Site BS01

Receptor Information
>5z75 Chain A (length=306) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMMKILVIGACGQIGTELTVALREIYGNENVVASDIREPNEESGPFEKLD
VMDKERLEEIVEKHKITQVYHLAAILSATGEKNPLFAWDLNMNSLLNVLE
LAREGKIDKIFWPSSIAVFGPTTPKENTPQHTVMDPSTVYGISKLAGERW
CEYYHEKYGVDVRSIRYPGLISWKTPPGGGTTDYAVDIFHKALEDGKYTC
FLSEDTALPMMYMDDAIRATIELMEAPAENIKIRSSYNLAGMSFTPEEIA
EEIKKHIPDFEISYEPDFRQAIADSWPASIDDSVARKDWGWKPEYDLDKM
TEDMLK
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 chain5z75 Chain A 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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PDB5z75 Benchmark Analysis of Native and Artificial NAD+-Dependent Enzymes Generated by a Sequence-Based Design Method with or without Phylogenetic Data.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G7 C9 G10 Q11 I12 D33 I34 L47 V49 L70 A71 L74 P111 S113 Y138 K142 Y165 P166 L168 P174 P175
Binding residue
(residue number reindexed from 1)		G9 C11 G12 Q13 I14 D35 I36 L49 V51 L72 A73 L76 P113 S115 Y140 K144 Y167 P168 L170 P176 P177
Annotation score4
Binding affinityMOAD: Kd=37.5uM
External links