Structure of PDB 5tgd Chain A Binding Site BS01

Receptor Information
>5tgd Chain A (length=249) Species: 1160233 (Brucella suis 92/29) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EARMVANCPVLVTGGARRIGKAIVEDLASHGFPVAIHCNRSLDEGEAIAN
RINDSGGNACVVQADLEGDVRGLVKQASDRIGPIRLLVNNASLFQEDKVG
ALDMALWDRHFAVHLKTPVILAEDMRKALPEDQDGLVVNIIDQRVWKLNP
QFFSYTLSKSALWNATRTLAQALAPRIRVNAIAPGPTLPSERQRPEDFER
QVSKLPLQRAPELPEFGRTVRYFWENRSITGQMIALDGGQHLAWETPDI
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 A Residue 301 [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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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)		R31 I32 H50 C51 N52 R53 S54 D78 L79 E80 N103 A104 S105 I153 I154 K172 P197 G198 T200 L201
Binding residue
(residue number reindexed from 1)		R18 I19 H37 C38 N39 R40 S41 D65 L66 E67 N90 A91 S92 I140 I141 K159 P184 G185 T187 L188
Annotation score4
External links