Structure of PDB 3inv Chain B Binding Site BS02

Receptor Information
>3inv Chain B (length=513) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LFKIRMPETVAEGTRLALRAFSLVVAVDEHGGIGDGRSIPWNVPEDMKFF
RDLTTKLRGKNVKPSPAKRNAVVMGRKTWDSIPPKFRPLPGRLNVVLSST
LTTQHLLDGLPDEEKRNLHADSIVAVNGGLEQALRLLASPNYTPSIETVY
CIGGGSVYAEALRPPCVHLLQAIYRTTIRASESSCSVFFRVPESGTEAAA
GIEWQRETISEELTSANGNETKYYFEKLIPRNREEEQYLSLVDRIIREGN
VKHDRTGVGTLSIFGAQMRFSLRNNRLPLLTTKRVFWRGVCEELLWFLRG
ETYAKKLSDKGVHIWDDNGSRAFLDSRGLTEYEEMDLGPVYGFQWRHFGA
AYTHHDANYDGQGVDQIKAIVETLKTNPDDRRMLFTAWNPSALPRMALPP
CHLLAQFYVSNGELSCMLYQRSCDMGLGVPFNIASYALLTILIAKATGLR
PGELVHTLGDAHVYSNHVEPCNEQLKRVPRAFPYLVFRREREFLEDYEEG
DMEVIDYAPYPPI
Ligand information
Ligand IDC50
InChIInChI=1S/C14H19Cl2N5O2/c1-14(2)20-12(17)19-13(18)21(14)23-8-4-7-22-10-6-3-5-9(15)11(10)16/h3,5-6H,4,7-8H2,1-2H3,(H4,17,18,19,20)
InChIKeyZEXYNHJGHHPEOL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1(N=C(N=C(N1OCCCOc2cccc(c2Cl)Cl)N)N)C
ACDLabs 12.01Clc2cccc(OCCCON1C(=NC(=NC1(C)C)N)N)c2Cl
CACTVS 3.370CC1(C)N=C(N)N=C(N)N1OCCCOc2cccc(Cl)c2Cl
FormulaC14 H19 Cl2 N5 O2
Name1-[3-(2,3-dichlorophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
ChEMBLCHEMBL1231612
DrugBank
ZINCZINC000058631423
PDB chain3inv Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3inv Structural basis of antifolate inhibition of Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase
Resolution2.37 Å
Binding residue
(original residue number in PDB)		V26 V27 D48 F52 I84 F88 I154
Binding residue
(residue number reindexed from 1)		V24 V25 D46 F50 I82 F86 I152
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) I39 D46 E293 W315 Y341 C401 R421 D424
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:3inv, PDBe:3inv, PDBj:3inv
PDBsum3inv
PubMed
UniProtQ27793|DRTS_TRYCR Bifunctional dihydrofolate reductase-thymidylate synthase

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