Structure of PDB 3inv Chain A Binding Site BS01

Receptor Information
>3inv Chain A (length=514) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLFKIRMPETVAEGTRLALRAFSLVVAVDEHGGIGDGRSIPWNVPEDMKF
FRDLTTKLRGKNVKPSPAKRNAVVMGRKTWDSIPPKFRPLPGRLNVVLSS
TLTTQHLLDGLPDEEKRNLHADSIVAVNGGLEQALRLLASPNYTPSIETV
YCIGGGSVYAEALRPPCVHLLQAIYRTTIRASESSCSVFFRVPESGTEAA
AGIEWQRETISEELTSANGNETKYYFEKLIPRNREEEQYLSLVDRIIREG
NVKHDRTGVGTLSIFGAQMRFSLRNNRLPLLTTKRVFWRGVCEELLWFLR
GETYAKKLSDKGVHIWDDNGSRAFLDSRGLTEYEEMDLGPVYGFQWRHFG
AAYTHHDANYDGQGVDQIKAIVETLKTNPDDRRMLFTAWNPSALPRMALP
PCHLLAQFYVSNGELSCMLYQRSCDMGLGVPFNIASYALLTILIAKATGL
RPGELVHTLGDAHVYSNHVEPCNEQLKRVPRAFPYLVFRREREFLEDYEE
GDMEVIDYAPYPPI
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 A 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 M49 F52 T80 I154
Binding residue
(residue number reindexed from 1)		V25 V26 D47 M48 F51 T79 I153
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 E294 W316 Y342 C402 R422 D425
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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