Structure of PDB 8s3a Chain C Binding Site BS01

Receptor Information
>8s3a Chain C (length=410) Species: 3880 (Medicago truncatula) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NALVATNRNFQRASRILGLDSKLEKSLLIPYREIKVECTIPKDDGSLVSY
VGFRIQHDNARGPMKGGIRYHPEVDPDEVNALAQLMTWKTAVVDIPYGGA
KGGIGCNPKDLSISELERLTRVFTQKIHDLIGIHRDVPAPDMGTNSQTMA
WILDEYSKFHGHSPAVVTGKPIDLGGSLGREAATGLGVVFATEALFAEYG
KSISDMTFAIQGFGNVGTWAAKAIFERGGKVVAVSDINGAISNPNGIDIA
ALLKHKAGNGSLKDFSGGDAMNPNDLLVHDCDVLIPCALGGVLNKENAND
VKAKFIIEAANHPTDPDADEILSKKGVIILPDVYANAGGVTVSYFEWVQN
IQGFMWDEEKVNQELKRYMTKAFNDIKANCKTHNCDLRMGAFTLGLNRVA
RATLLRGWEA
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 chain8s3a Chain C Residue 501 [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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PDB8s3a Legume-type glutamate dehydrogenase: Structure, activity, and inhibition studies.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		F214 G215 N216 V217 D237 I238 A289 A311 N337
Binding residue
(residue number reindexed from 1)		F213 G214 N215 V216 D236 I237 A288 A310 N336
Annotation score4
External links