Structure of PDB 5bt9 Chain C Binding Site BS01

Receptor Information
>5bt9 Chain C (length=250) Species: 483179 (Brucella canis ATCC 23365) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EARMVANCPVLVTGGARRIGKAIVEDLASHGFPVAIHCNRSLDEGEAIAN
RINDSGGNACVVQADLEGDVRGLVKQASDRIGPIRLLVNNASLFQEDKVG
ALDMALWDRHFAVHLKTPVILAEDMRKALPEDQDGLVVNIIDQRVWKLNP
QFFSYTLSKTALWNATRTLAQALAPRIRVNAIAPGPTLPSERQRPEDFER
QVSKLPLQRAPELPEFGRTVRYFWENRSITGQMIALDGGQHLAWETPDIA
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 chain5bt9 Chain C Residue 300 [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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PDB5bt9 Crystal structures of FolM alternative dihydrofolate reductase 1 from Brucella suis and Brucella canis.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		R23 I24 C43 N44 R45 S46 L71 E72 N95 S97 I145 K164 P189 G190 T192 L193
Binding residue
(residue number reindexed from 1)		R18 I19 C38 N39 R40 S41 L66 E67 N90 S92 I140 K159 P184 G185 T187 L188
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R23 I145 Y160 K164
Catalytic site (residue number reindexed from 1) R18 I140 Y155 K159
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:5bt9, PDBe:5bt9, PDBj:5bt9
PDBsum5bt9
PubMed34981773
UniProtA9MA73

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