Structure of PDB 3ehe Chain B Binding Site BS01

Receptor Information
>3ehe Chain B (length=290) Species: 2234 (Archaeoglobus fulgidus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIVVTGGAGFIGSHVVDKLSESNEIVVIDNLSSGNEEFVNEAARLVKADL
AADDIKDYLKGAEEVWHIAANPDVRGAENPDEIYRNNVLATYRLLEAMRK
AGVSRIVFTSTSTVYGEAKVIPTPEDYPTHPISLYGASKLACEALIESYC
HTFDMQAWIYRFANVIGRRSTHGVIYDFIMKLKRNPEELEILGNGEQNKS
YIYISDCVDAMLFGLRGDERVNIFNIGSEDQIKVKRIAEIVCEELGLSPR
FRFTMLLSIEKLKRLGWKPRYNSEEAVRMAVRDLVEDLDE
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 chain3ehe Chain B Residue 901 [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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PDB3ehe Crystal structure of galE-1 from Archaeoglobus fulgidus
Resolution1.87 Å
Binding residue
(original residue number in PDB)		G8 G11 F12 I13 D31 N32 L33 S34 S35 G36 A50 D51 I70 A71 A72 T112 Y138 K142 F165
Binding residue
(residue number reindexed from 1)		G6 G9 F10 I11 D29 N30 L31 S32 S33 G34 A48 D49 I68 A69 A70 T109 Y135 K139 F162
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) T114 S115 T116 Y138 K142
Catalytic site (residue number reindexed from 1) T111 S112 T113 Y135 K139
Enzyme Commision number ?
External links