Structure of PDB 8s39 Chain A Binding Site BS01

Receptor Information
>8s39 Chain A (length=405) Species: 3880 (Medicago truncatula) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNRNFQRASRILGLDSKLEKSLLIPYREIKVECTIPKDDGSLVSYVGFRI
QHDNARGPMKGGIRYHPEVDPDEVNALAQLMTWKTAVVDIPYGGAKGGIG
CNPKDLSISELERLTRVFTQKIHDLIGIHRDVPAPDMGTNSQTMAWILDE
YSKFHGHSPAVVTGKPIDLGGSLGREAATGLGVVFATEALFAEYGKSISD
MTFAIQGFGNVGTWAAKAIFERGGKVVAVSDINGAISNPNGIDIAALLKH
KAGNGSLKDFSGGDAMNPNDLLVHDCDVLIPCALGGVLNKENANDVKAKF
IIEAANHPTDPDADEILSKKGVIILPDVYANAGGVTVSYFEWVQNIQGFM
WDEEKVNQELKRYMTKAFNDIKANCKTHNCDLRMGAFTLGLNRVARATLL
RGWEA
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 chain8s39 Chain A Residue 1604 [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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PDB8s39 Legume-type glutamate dehydrogenase: Structure, activity, and inhibition studies.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F214 G215 N216 V217 D237 I238 A289 L290 A311 N312 N337
Binding residue
(residue number reindexed from 1)		F208 G209 N210 V211 D231 I232 A283 L284 A305 N306 N331
Annotation score4
External links