Structure of PDB 3nrr Chain B Binding Site BS02

Receptor Information
>3nrr Chain B (length=501) Species: 5865 (Babesia bovis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SYEGCGDLTIFVAVALNKVIGHKNQIPWPHITHDFRFLRNGTTYIPPEVL
SKNPDIQNVVIFGRKTYESIPKASLPLKNRINVILSRTVKEVPGCLVYED
LSTAIRDLRANVPHNKIFILGGSFLYKEVLDNGLCDKIYLTRLNKEYPGD
TYFPDIPDTFEITAISPTFSTDFVSYDFVIYERKDPPFDQLLMTGTDISV
PKPKYVACPGVRIRNHEEFQYLDILADVLSHGVLKPNRTGTDAYSKFGYQ
MRFDLSRSFPLLTTKKVALRSIIEELLWFIKGSTNGNDLLAKNVRIWELN
GRRDFLDKNGFTDREEHDLGPIYGFQWRHFGAEYLDMHADYTGKGIDQLA
EIINRIKTNPNDRRLIVCSWNVSDLKKMALPPCHCFFQFYVSDNKLSCMM
HQRSCDLGLGVPFNIASYSILTAMVAQVCGLGLGEFVHNLADAHIYVDHV
DAVTTQIARIPHPFPRLRLNPDIRNIEDFTIDDIVVEDYVSHPPIPMAMS
A
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 chain3nrr Chain B Residue 515 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3nrr Inhibitor-bound complexes of dihydrofolate reductase-thymidylate synthase from Babesia bovis.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V15 A16 I23 G24 N27 Q28 I29 G66 R67 K68 T69 L88 S89 R90 T91 E102 G125 S126 F127 T154
Binding residue
(residue number reindexed from 1)		V12 A13 I20 G21 N24 Q25 I26 G63 R64 K65 T66 L85 S86 R87 T88 E99 G122 S123 F124 T151
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) I29 D37 E285 W307 Y333 C393 R413 D416
Catalytic site (residue number reindexed from 1) I26 D34 E275 W297 Y323 C383 R403 D406
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
2.1.1.45: thymidylate synthase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004146 dihydrofolate reductase activity
GO:0004799 thymidylate synthase activity
GO:0008168 methyltransferase activity
GO:0016491 oxidoreductase activity
GO:0016741 transferase activity, transferring one-carbon groups
Biological Process
GO:0006231 dTMP biosynthetic process
GO:0006730 one-carbon metabolic process
GO:0009165 nucleotide biosynthetic process
GO:0032259 methylation
GO:0046654 tetrahydrofolate biosynthetic process
Cellular Component
GO:0005739 mitochondrion
GO:0005829 cytosol

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Molecular Function
View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:3nrr, PDBe:3nrr, PDBj:3nrr
PDBsum3nrr
PubMed21904052
UniProtA7ASX7

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