Structure of PDB 5t7o Chain A Binding Site BS02

Receptor Information
>5t7o Chain A (length=494) Species: 353153 (Trypanosoma cruzi strain CL Brener) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLFKIRMPETVAEGTRLALRAFSLVVAVDEHGGIGNVPEDMKFFRDLTTK
LRGKNVKPSPAKRNAVVMGRKTWDSIPPKFRPLPGRLNVVLSSTLTTQHL
LDGLPNLHADSIVAVNGGLEQALRLLASPNYTPSIETVYCIGGGSVYAEA
LRPPCVHLLQAIYRTTIRAVFFRVPESGTEAAAGIEWQRETISEELTSAN
GNETKYYFEKLIPRNREEEQYLSLVDRIIREGNVKHDTGVGTLSIFGAQM
RFSLRNNRLPLLTTKRVFWRGVCEELLWFLRGETYAKKLSDKGVHIWDDN
GSRAFLDSRGLTEYEEMDLGPVYGFQWRHFGAAYTHHDANYDGQGVDQIK
AIVETLKTNPDDRRMLFTAWNPSALPRMALPPCHLLAQFYVSNGELSCML
YQRSCDMGLGVPFNIASYALLTILIAKATGLRPGELVHTLGDAHVYSNHV
EPCNEQLKRVPRAFPYLVFRREREFLEDYEEGDMEVIDYAPYPP
Ligand information
Ligand IDTHG
InChIInChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1
InChIKeyMSTNYGQPCMXVAQ-RYUDHWBXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2CNC3=C(N2)C(=O)NC(=N3)N
CACTVS 3.341NC1=NC2=C(N[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CN2)C(=O)N1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)NCC3NC=2C(=O)NC(=NC=2NC3)N)CCC(=O)O
CACTVS 3.341NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1
FormulaC19 H23 N7 O6
Name(6S)-5,6,7,8-TETRAHYDROFOLATE
ChEMBL
DrugBankDB02031
ZINCZINC000004228237
PDB chain5t7o Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5t7o Crystal structure of Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase in complex with (6S)-5,6,7,8-TETRAHYDROFOLATE
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V26 V27 A28 D48 M49 F52 R53 P85 F88 L91 R94 Y160
Binding residue
(residue number reindexed from 1)		V25 V26 A27 D40 M41 F44 R45 P77 F80 L83 R86 Y147
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D48 E295 W317 Y343 C403 R423 D426
Catalytic site (residue number reindexed from 1) D40 E275 W297 Y323 C383 R403 D406
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:5t7o, PDBe:5t7o, PDBj:5t7o
PDBsum5t7o
PubMed
UniProtQ4DLS1

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