Structure of PDB 8s3a Chain E Binding Site BS02

Receptor Information
>8s3a Chain E (length=412) Species: 3880 (Medicago truncatula) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMNALVATNRNFQRASRILGLDSKLEKSLLIPYREIKVECTIPKDDGSLV
SYVGFRIQHDNARGPMKGGIRYHPEVDPDEVNALAQLMTWKTAVVDIPYG
GAKGGIGCNPKDLSISELERLTRVFTQKIHDLIGIHRDVPAPDMGTNSQT
MAWILDEYSKFHGHSPAVVTGKPIDLGGSLGREAATGLGVVFATEALFAE
YGKSISDMTFAIQGFGNVGTWAAKAIFERGGKVVAVSDINGAISNPNGID
IAALLKHKAGNGSLKDFSGGDAMNPNDLLVHDCDVLIPCALGGVLNKENA
NDVKAKFIIEAANHPTDPDADEILSKKGVIILPDVYANAGGVTVSYFEWV
QNIQGFMWDEEKVNQELKRYMTKAFNDIKANCKTHNCDLRMGAFTLGLNR
VARATLLRGWEA
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 E Residue 1108 [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)		R70 D142 M143 R181 T185 F214 G215 N216 V217 D237 I238 C288 A289 A311 N312 N337
Binding residue
(residue number reindexed from 1)		R71 D143 M144 R182 T186 F215 G216 N217 V218 D238 I239 C289 A290 A312 N313 N338
Annotation score4
External links