Structure of PDB 3clb Chain B Binding Site BS02

Receptor Information
>3clb Chain B (length=508) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLFKIRMPETVAEGTRLALRAFSLVVAVDERGGIGDGRSIPWNVPEDMKF
FRDVTTKLRGKNVKPSPAKRNAVVMGRKTWDSIPPKFRPLPGRLNVVLSS
TLTTQHLLDGLPDEADSIVAVNGGLEQALQLLASPNYTPSIETVYCIGGG
SVYAEALRPPCVHLLQAIYRTTIRASESSCSVFFRVPESGTEAAAGIEWQ
RETISEELTSANGNETKYYFEKLIPRNREEEQYLSLVDRIIREGNVKHDR
TGVGTLSIFGAQMRFSLRNNRLPLLTTKRVFWRGVCEELLWFLRGETYAK
KLSDKGVHIWDDNGSRAFLDSRGLTEYEEMDLGPVYGFQWRHFGAAYTHH
DANYDGQGVDQIKAIVETLKTNPDDRRMLFTAWNPSALPRMALPPCHLLA
QFYVSNGELSCMLYQRSCDMGLGVPFNIASYALLTILIAKATGLRPGELV
HTLGDAHVYSNHVEPCNEQLKRVPRAFPYLVFRREREFLEDYEEGDMEVI
DYAPYPPI
Ligand information
Ligand IDTMQ
InChIInChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)/p+1
InChIKeyNOYPYLRCIDNJJB-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04O(c1cc(cc(OC)c1OC)NCc2c(c3c(cc2)[nH+]c(nc3N)N)C)C
CACTVS 3.341COc1cc(NCc2ccc3[nH+]c(N)nc(N)c3c2C)cc(OC)c1OC
OpenEye OEToolkits 1.5.0Cc1c(ccc2c1c(nc([nH+]2)N)N)CNc3cc(c(c(c3)OC)OC)OC
FormulaC19 H24 N5 O3
NameTRIMETREXATE
ChEMBL
DrugBank
ZINC
PDB chain3clb Chain B Residue 612 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		V27 D48 F52 S83 I84 F88 I154
Binding residue
(residue number reindexed from 1)		V26 D47 F51 S82 I83 F87 I147
Annotation score1
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.
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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