Structure of PDB 7d5m Chain A Binding Site BS01

Receptor Information
>7d5m Chain A (length=389) Species: 322710 (Azotobacter vinelandii DJ) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MINGSKRIAQPIRWAMVGGGRNSQIGYIHRSAALRDQSFALVAGAFDIDP
GRGREFGVQLGVDPQRCYPDYRTLFEQEARRPDGIQAVSVATPNGTHFAI
TRAALEAGLHVVCEKPLCFTLEEAETLREIALANNRVVGVTYGYAGHQLI
EQARAMIADGELGEIRMVHMQFAHGFHSAPVEGQNEATKWRVDPRLAGPS
YVLGDVGTHPLYLSEVMLPEFRIKRLMCSRQSFVKSRAPLEDNAYTLMEY
EGGAMGLVWSSAVNAGSMHGQKIRVIGSRASLEWWDEHPNQLAFEIQGQP
VQVLERGMGYLHPGALLDDRIGAGHPEGLFEAWSNLYYRFAMAMDATERG
DGALLAGLRYPDIHAGVEGVRWVERCVQSADRGGVWVDY
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 chain7d5m Chain A Residue 500 [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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PDB7d5m Crystal structure of inositol dehydrogenase complexed with NAD+ from Azotobacter vinelandii
Resolution1.75 Å
Binding residue
(original residue number in PDB)		G18 G20 S23 Q24 I25 D47 I48 T92 P93 N94 H97 E114 K115 W190 R191 H209 W333
Binding residue
(residue number reindexed from 1)		G18 G20 S23 Q24 I25 D47 I48 T92 P93 N94 H97 E114 K115 W190 R191 H209 W333
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:7d5m, PDBe:7d5m, PDBj:7d5m
PDBsum7d5m
PubMed
UniProtC1DLC3

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