Structure of PDB 3kjs Chain B Binding Site BS01

Receptor Information
>3kjs Chain B (length=499) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LFKIRMPETVAEGTRLALRAFSLVVAVDERGGIGDGRSIPWNVPEDMKFF
RDVTTKLRGKNVKPSPAKRNAVVMGRKTWDSIPPKFRPLPGRLNVVLSST
LTTQHLLDDSIVAVNGGLEQALQLLASPNYTPSIETVYCIGGGSVYAEAL
RPPCVHLLQAIYRTTIRAESSCSVFFRVPESGTEAAAGIEWQRETISEEL
TSANGNETKYYFEKLIPRNREEEQYLSLVDRIIREGNVKHDRTGVGTLSI
FGAQMRFSLRNNRLPLLTTKRVFWRGVCEELLWFLRGETYAKKLSDKGVH
IWDDNGSRAFLDSRGLTEYEEMDLGPVYGFQWRHFGAAYTHHDANYDGQG
VDQIKAIVETLKTNPDDRRMLFTAWNPSALPRMALPPCHLLAQFYVSNGE
LSCMLYQRSCDMGLGVPFNIASYALLTILIAKATGLRPGELVHTLGDAHV
YSNHVEPCNEQLKRVPRAFPYLVFRREREFLEDYEEGDMEVIDYAPYPP
Ligand information
Ligand IDDQ1
InChIInChI=1S/C22H27N5O4/c1-3-30-20(28)5-4-10-31-19-12-15(7-9-18(19)29-2)25-13-14-6-8-17-16(11-14)21(23)27-22(24)26-17/h6-9,11-12,25H,3-5,10,13H2,1-2H3,(H4,23,24,26,27)
InChIKeyYUHXPHNBJFUHSN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC
OpenEye OEToolkits 1.7.0CCOC(=O)CCCOc1cc(ccc1OC)NCc2ccc3c(c2)c(nc(n3)N)N
FormulaC22 H27 N5 O4
Nameethyl 4-(5-{[(2,4-diaminoquinazolin-6-yl)methyl]amino}-2-methoxyphenoxy)butanoate
ChEMBLCHEMBL1165388
DrugBank
ZINCZINC000034875815
PDB chain3kjs Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kjs Synthesis and characterization of potent inhibitors of Trypanosoma cruzi dihydrofolate reductase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V26 V27 I41 W43 D48 M49 F52 I84 P85 I154
Binding residue
(residue number reindexed from 1)		V24 V25 I39 W41 D46 M47 F50 I82 P83 I140
Annotation score1
Binding affinityMOAD: Ki=1.3nM
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 E280 W302 Y328 C388 R408 D411
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
2.1.1.45: thymidylate synthase.
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3kjs, PDBe:3kjs, PDBj:3kjs
PDBsum3kjs
PubMed20452776
UniProtQ8T5T8

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