Structure of PDB 3kjr Chain A Binding Site BS02

Receptor Information
>3kjr Chain A (length=498) Species: 484906 (Babesia bovis T2Bo) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YEGCGDLTIFVAVALNKVIGHKNQIPWPHITHDFRFLRNGTTYIPPEVLS
KNPDIQNVVIFGRKTYESIPKASLPLKNRINVILSRTVKEVPGCLVYEDL
STAIRDLRANVPHNKIFILGGSFLYKEVLDNGLCDKIYLTRLNKEYPGDT
YFPDIPDTFEITAISPTFSTDFVSYDFVIYERKPFDQLLMTGTDISVPKP
KYVACPGVRIRNHEEFQYLDILADVLSHGVLKPNRTGTDAYSKFGYQMRF
DLSRSFPLLTTKKVALRSIIEELLWFIKGSTNGNDLLAKNVRIWELNGRR
DFLDKNGFTDREEHDLGPIYGFQWRHFGAEYLDMHADYTGKGIDQLAEII
NRIKTNPNDRRLIVCSWNVSDLKKMALPPCHCFFQFYVSDNKLSCMMHQR
SCDLGLGVPFNIASYSILTAMVAQVCGLGLGEFVHNLADAHIYVDHVDAV
TTQIARIPHPFPRLRLNPDIRNIEDFTIDDIVVEDYVSHPPIPMAMSA
Ligand information
Ligand IDNHE
InChIInChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)
InChIKeyMKWKNSIESPFAQN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CCC(CC1)NCCS(=O)(=O)O
CACTVS 3.341O[S](=O)(=O)CCNC1CCCCC1
ACDLabs 10.04O=S(=O)(O)CCNC1CCCCC1
FormulaC8 H17 N O3 S
Name2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID;
N-CYCLOHEXYLTAURINE;
CHES
ChEMBL
DrugBankDB03309
ZINCZINC000001710230
PDB chain3kjr 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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PDB3kjr Multiparameter screening on SlipChip used for nanoliter protein crystallization combining free interface diffusion and microbatch methods.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H36 F172 S173 D175 S266 R267
Binding residue
(residue number reindexed from 1)		H32 F168 S169 D171 S253 R254
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) I29 D37 E285 W307 Y333 C393 R413 D416
Catalytic site (residue number reindexed from 1) I25 D33 E272 W294 Y320 C380 R400 D403
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:3kjr, PDBe:3kjr, PDBj:3kjr
PDBsum3kjr
PubMed20000709
UniProtA7ASX7

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