Structure of PDB 4ky4 Chain F Binding Site BS03
Receptor Information
>4ky4 Chain F (length=491) Species:
5811
(Toxoplasma gondii) [
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KPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTFNAVVMGRKTW
ESMPRKFRPLVDRLNIVVSSSLKVCASLPAALSLLEEEYKDSVDQIFVVG
AGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKEATYRPI
FISKTFSDNGVPYDFVVLEKRSSAAAIAPVLAWMDEEDKELIRAVPHVHF
RGHEEFQYLDLIADIINNGRTMDDRTGVGVISKFGCTMRYSLDQAFPLLT
TKRVFWKGVLEELLWFIRGDTNANHLSEKGVKIWDKNVTREFLDSRNLPH
REVGDIGPGYGFQWRHFGAAYKDMHTDYTGQGVDQLKNVIQMLRTNPTDR
RMLMTAWNPAALDEMALPPCHLLCQFYVNDQKELSCIMYQRSCDVGLGVP
FNIASYSLLTLMVAHVCNLKPKEFIHFMGNTHVYTNHVEALKEQLRREPR
PFPIVNILNKERIKEIDDFTAEDFEVVGYVPHGRIQMEMAV
Ligand information
Ligand ID
04J
InChI
InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1
InChIKey
TVZGACDUOSZQKY-LBPRGKRZSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)N
CACTVS 3.370
Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
OpenEye OEToolkits 1.7.6
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)N
CACTVS 3.370
Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2n1
ACDLabs 12.01
O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)nc(nc3N)N)CCC(=O)O
Formula
C19 H20 N8 O5
Name
Aminopterin;
N-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid
ChEMBL
CHEMBL376180
DrugBank
DB08878
ZINC
ZINC000002036915
PDB chain
4ky4 Chain F Residue 702 [
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Receptor-Ligand Complex Structure
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PDB
4ky4
Discovery of potent and selective inhibitors of Toxoplasma gondii thymidylate synthase for opportunistic infections.
Resolution
2.79 Å
Binding residue
(original residue number in PDB)
V9 D31 F32 F35 S36 F91 R97
Binding residue
(residue number reindexed from 1)
V7 D29 F30 F33 S34 F57 R63
Annotation score
2
Enzymatic activity
Catalytic site (original residue number in PDB)
L23 D31 E381 W403 Y429 C489 R510 D513
Catalytic site (residue number reindexed from 1)
L21 D29 E262 W284 Y310 C370 R391 D394
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
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:4ky4
,
PDBe:4ky4
,
PDBj:4ky4
PDBsum
4ky4
PubMed
24470841
UniProt
Q07422
|DRTS_TOXGO Bifunctional dihydrofolate reductase-thymidylate synthase
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