Structure of PDB 8s39 Chain C Binding Site BS01

Receptor Information
>8s39 Chain C (length=413) Species: 3880 (Medicago truncatula) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAMNALVATNRNFQRASRILGLDSKLEKSLLIPYREIKVECTIPKDDGSL
VSYVGFRIQHDNARGPMKGGIRYHPEVDPDEVNALAQLMTWKTAVVDIPY
GGAKGGIGCNPKDLSISELERLTRVFTQKIHDLIGIHRDVPAPDMGTNSQ
TMAWILDEYSKFHGHSPAVVTGKPIDLGGSLGREAATGLGVVFATEALFA
EYGKSISDMTFAIQGFGNVGTWAAKAIFERGGKVVAVSDINGAISNPNGI
DIAALLKHKAGNGSLKDFSGGDAMNPNDLLVHDCDVLIPCALGGVLNKEN
ANDVKAKFIIEAANHPTDPDADEILSKKGVIILPDVYANAGGVTVSYFEW
VQNIQGFMWDEEKVNQELKRYMTKAFNDIKANCKTHNCDLRMGAFTLGLN
RVARATLLRGWEA
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 C Residue 1205 [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)		R70 D142 M143 R181 T185 F214 G215 N216 V217 D237 I238 A289 A311 N312 N337
Binding residue
(residue number reindexed from 1)		R72 D144 M145 R183 T187 F216 G217 N218 V219 D239 I240 A291 A313 N314 N339
Annotation score4
External links