Structure of PDB 3nrr Chain B

Receptor sequence

>3nrrB (length=501) Species: 5865 (Babesia bovis)

SYEGCGDLTIFVAVALNKVIGHKNQIPWPHITHDFRFLRNGTTYIPPEVL
SKNPDIQNVVIFGRKTYESIPKASLPLKNRINVILSRTVKEVPGCLVYED
LSTAIRDLRANVPHNKIFILGGSFLYKEVLDNGLCDKIYLTRLNKEYPGD
TYFPDIPDTFEITAISPTFSTDFVSYDFVIYERKDPPFDQLLMTGTDISV
PKPKYVACPGVRIRNHEEFQYLDILADVLSHGVLKPNRTGTDAYSKFGYQ
MRFDLSRSFPLLTTKKVALRSIIEELLWFIKGSTNGNDLLAKNVRIWELN
GRRDFLDKNGFTDREEHDLGPIYGFQWRHFGAEYLDMHADYTGKGIDQLA
EIINRIKTNPNDRRLIVCSWNVSDLKKMALPPCHCFFQFYVSDNKLSCMM
HQRSCDLGLGVPFNIASYSILTAMVAQVCGLGLGEFVHNLADAHIYVDHV
DAVTTQIARIPHPFPRLRLNPDIRNIEDFTIDDIVVEDYVSHPPIPMAMS
A

3D structure

• PDB: 3nrr Inhibitor-bound complexes of dihydrofolate reductase-thymidylate synthase from Babesia bovis.
• Chain: B
• Resolution: 1.8 Å

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.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	UMP	B	R373 R374	R363 R364
BS02	NAP	B	V15 A16 I23 G24 N27 Q28 I29 G66 R67 K68 T69 L88 S89 R90 T91 E102 G125 S126 F127 T154	V12 A13 I20 G21 N24 Q25 I26 G63 R64 K65 T66 L85 S86 R87 T88 E99 G122 S123 F124 T151
BS03	D16	B	V15 A16 H33 D37 F38 L41 T69 I73 S77 L123	V12 A13 H30 D34 F35 L38 T66 I70 S74 L120
BS04	UMP	B	R248 C393 Q412 R413 S414 D416 N424 H454 Y456	R238 C383 Q402 R403 S404 D406 N414 H444 Y446
BS05	D16	B	A278 I306 W307 N310 D416 L419 G420 F423 Y456 M509 A511	A268 I296 W297 N300 D406 L409 G410 F413 Y446 M499 A501

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

External links

• PDB: RCSB:3nrr, PDBe:3nrr, PDBj:3nrr
• PDBsum: 3nrr
• PubMed: 21904052
• UniProt: A7ASX7