Structure of PDB 3clb Chain B

Receptor sequence
>3clbB (length=508) Species: 5693 (Trypanosoma cruzi) [Search protein sequence]
SLFKIRMPETVAEGTRLALRAFSLVVAVDERGGIGDGRSIPWNVPEDMKF
FRDVTTKLRGKNVKPSPAKRNAVVMGRKTWDSIPPKFRPLPGRLNVVLSS
TLTTQHLLDGLPDEADSIVAVNGGLEQALQLLASPNYTPSIETVYCIGGG
SVYAEALRPPCVHLLQAIYRTTIRASESSCSVFFRVPESGTEAAAGIEWQ
RETISEELTSANGNETKYYFEKLIPRNREEEQYLSLVDRIIREGNVKHDR
TGVGTLSIFGAQMRFSLRNNRLPLLTTKRVFWRGVCEELLWFLRGETYAK
KLSDKGVHIWDDNGSRAFLDSRGLTEYEEMDLGPVYGFQWRHFGAAYTHH
DANYDGQGVDQIKAIVETLKTNPDDRRMLFTAWNPSALPRMALPPCHLLA
QFYVSNGELSCMLYQRSCDMGLGVPFNIASYALLTILIAKATGLRPGELV
HTLGDAHVYSNHVEPCNEQLKRVPRAFPYLVFRREREFLEDYEEGDMEVI
DYAPYPPI
3D structure
PDB3clb Structure-based approach to pharmacophore identification, in silico screening, and three-dimensional quantitative structure-activity relationship studies for inhibitors of Trypanosoma cruzi dihydrofolate reductase function.
ChainB
Resolution3.0 Å
3D
structure
Catalytic site residues are labeled in the structure
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Enzymatic activity
Catalytic site (original residue number in PDB) I41 D48 E295 W317 Y343 C403 R423 D426
Catalytic site (residue number reindexed from 1) I40 D47 E288 W310 Y336 C396 R416 D419
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 NAP B A28 I35 R39 S40 G77 R78 K79 T80 L99 S100 S101 T102 G130 G131 I154 G155 G156 G157 S158 Y160 A27 I34 R38 S39 G76 R77 K78 T79 L98 S99 S100 T101 G123 G124 I147 G148 G149 G150 S151 Y153
BS02 TMQ B V27 D48 F52 S83 I84 F88 I154 V26 D47 F51 S82 I83 F87 I147
Gene Ontology
Molecular Function
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:3clb, PDBe:3clb, PDBj:3clb
PDBsum3clb
PubMed18536013
UniProtQ27793|DRTS_TRYCR Bifunctional dihydrofolate reductase-thymidylate synthase

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