Structure of PDB 3k2h Chain A Binding Site BS02

Receptor Information
>3k2h Chain A (length=503) Species: 5865 (Babesia bovis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SYEGCGDLTIFVAVALNKVIGHKNQIPWPHITHDFRFLRNGTTYIPPEVL
SKNPDIQNVVIFGRKTYESIPKASLPLKNRINVILSRTVKEVPGCLVYED
LSTAIRDLRANVPHNKIFILGGSFLYKEVLDNGLCDKIYLTRLNKEYPGD
TYFPDIPDTFEITAISPTFSTDFVSYDFVIYERKDCKPPFDQLLMTGTDI
SVPKPKYVACPGVRIRNHEEFQYLDILADVLSHGVLKPNRTGTDAYSKFG
YQMRFDLSRSFPLLTTKKVALRSIIEELLWFIKGSTNGNDLLAKNVRIWE
LNGRRDFLDKNGFTDREEHDLGPIYGFQWRHFGAEYLDMHADYTGKGIDQ
LAEIINRIKTNPNDRRLIVCSWNVSDLKKMALPPCHCFFQFYVSDNKLSC
MMHQRSCDLGLGVPFNIASYSILTAMVAQVCGLGLGEFVHNLADAHIYVD
HVDAVTTQIARIPHPFPRLRLNPDIRNIEDFTIDDIVVEDYVSHPPIPMA
MSA
Ligand information
Ligand IDLYA
InChIInChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
InChIKeyWBXPDJSOTKVWSJ-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC(=O)c2c(CCc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)c[nH]c2N1
CACTVS 3.341NC1=NC(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c[nH]c2N1
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)CCc2cnc3NC(=NC(=O)c23)N)CCC(=O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)NC(CCC(=O)O)C(=O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
FormulaC20 H21 N5 O6
Name2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID;
LY231514
ChEMBLCHEMBL225072
DrugBankDB00642
ZINCZINC000001540998
PDB chain3k2h Chain A Residue 513 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3k2h Inhibitor-bound complexes of dihydrofolate reductase-thymidylate synthase from Babesia bovis.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		A278 S281 I306 W307 D416 L419 G420 F423 M509
Binding residue
(residue number reindexed from 1)		A270 S273 I298 W299 D408 L411 G412 F415 M501
Annotation score2
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 E277 W299 Y325 C385 R405 D408
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
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Biological Process
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Cellular Component
External links
PDB RCSB:3k2h, PDBe:3k2h, PDBj:3k2h
PDBsum3k2h
PubMed21904052
UniProtA7ASX7

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