Structure of PDB 3hbb Chain B Binding Site BS02

Receptor Information
>3hbb Chain B (length=505) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLFKIRMPETVAEGTRLALRAFSLVVAVDERGGIGDGRSIPWNVPEDMKF
FRDVTTKLRGKNVKPSPAKRNAVVMGRKTWDSIPPKFRPLPGRLNVVLSS
TLTTQHLLDLHADSIVAVNGGLEQALQLLASPNYTPSIETVYCIGGGSVY
AEALRPPCVHLLQAIYRTTIRASESSCSVFFRVPESGTEAAAGIEWQRET
ISEELTSANGNETKYYFEKLIPRNREEEQYLSLVDRIIREGNVKHDRTGV
GTLSIFGAQMRFSLRNNRLPLLTTKRVFWRGVCEELLWFLRGETYAKKLS
DKGVHIWDDNGSRAFLDSRGLTEYEEMDLGPVYGFQWRHFGAAYTHHDAN
YDGQGVDQIKAIVETLKTNPDDRRMLFTAWNPSALPRMALPPCHLLAQFY
VSNGELSCMLYQRSCDMGLGVPFNIASYALLTILIAKATGLRPGELVHTL
GDAHVYSNHVEPCNEQLKRVPRAFPYLVFRREREFLEDYEEGDMEVIDYA
PYPPI
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 chain3hbb 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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PDB3hbb Structures of dihydrofolate reductase-thymidylate synthase of Trypanosoma cruzi in the folate-free state and in complex with two antifolate drugs, trimetrexate and methotrexate.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		I41 F52 S83 F88 I154
Binding residue
(residue number reindexed from 1)		I40 F51 S82 F87 I144
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 E285 W307 Y333 C393 R413 D416
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:3hbb, PDBe:3hbb, PDBj:3hbb
PDBsum3hbb
PubMed19564691
UniProtQ27793|DRTS_TRYCR Bifunctional dihydrofolate reductase-thymidylate synthase

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