Structure of PDB 5tgd Chain B Binding Site BS01

Receptor Information
>5tgd Chain B (length=247) Species: 1160233 (Brucella suis 92/29) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVANCPVLVTGGARRIGKAIVEDLASHGFPVAIHCNRSLDEGEAIANRIN
DSGGNACVVQADLEGDVRGLVKQASDRIGPIRLLVNNASLFQEDKVGALD
MALWDRHFAVHLKTPVILAEDMRKALPEDQDGLVVNIIDQRVWKLNPQFF
SYTLSKSALWNATRTLAQALAPRIRVNAIAPGPTLPSERQRPEDFERQVS
KLPLQRAPELPEFGRTVRYFWENRSITGQMIALDGGQHLAWETPDIA
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)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[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]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)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain5tgd Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5tgd Crystal structures of FolM alternative dihydrofolate reductase 1 from Brucella suis and Brucella canis.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		G27 R31 I32 H50 C51 N52 R53 S54 D78 L79 E80 N103 A104 S105 I153 I154 D155 K172 P197 G198 T200 L201
Binding residue
(residue number reindexed from 1)		G11 R15 I16 H34 C35 N36 R37 S38 D62 L63 E64 N87 A88 S89 I137 I138 D139 K156 P181 G182 T184 L185
Annotation score4
External links