Structure of PDB 4kya Chain H Binding Site BS03

Receptor Information
>4kya Chain H (length=491) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTFNAVVMGRKTW
ESMPRKFRPLVDRLNIVVSSSLKVCASLPAALSLLEEEYKDSVDQIFVVG
AGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKEATYRPI
FISKTFSDNGVPYDFVVLEKRSSAAAIAPVLAWMDEEDKELIRAVPHVHF
RGHEEFQYLDLIADIINNGRTMDDRTGVGVISKFGCTMRYSLDQAFPLLT
TKRVFWKGVLEELLWFIRGDTNANHLSEKGVKIWDKNVTREFLDSRNLPH
REVGDIGPGYGFQWRHFGAAYKDMHTDYTGQGVDQLKNVIQMLRTNPTDR
RMLMTAWNPAALDEMALPPCHLLCQFYVNDQKELSCIMYQRSCDVGLGVP
FNIASYSLLTLMVAHVCNLKPKEFIHFMGNTHVYTNHVEALKEQLRREPR
PFPIVNILNKERIKEIDDFTAEDFEVVGYVPHGRIQMEMAV
Ligand information
Ligand ID1UG
InChIInChI=1S/C20H14N4OS/c21-20-23-18-17(19(25)24-20)16-13(22-18)8-4-10-15(16)26-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H4,21,22,23,24,25)
InChIKeyNSASWBYEPOLHJW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cccc2Sc3cccc4c3c5c([nH]4)N=C(NC5=O)N
CACTVS 3.385NC1=Nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2C(=O)N1
ACDLabs 12.01O=C4c5c3c(Sc2c1ccccc1ccc2)cccc3nc5N=C(N)N4
FormulaC20 H14 N4 O S
Name2-Amino-5-(1-naphthylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one
ChEMBLCHEMBL3099581
DrugBank
ZINCZINC000098208031
PDB chain4kya Chain H Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kya Discovery of potent and selective inhibitors of Toxoplasma gondii thymidylate synthase for opportunistic infections.
Resolution3.263 Å
Binding residue
(original residue number in PDB)		I402 W403 D513 L516 G517 F520 M608
Binding residue
(residue number reindexed from 1)		I283 W284 D394 L397 G398 F401 M489
Annotation score1
Binding affinityBindingDB: IC50=36nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4kya, PDBe:4kya, PDBj:4kya
PDBsum4kya
PubMed24470841
UniProtQ07422|DRTS_TOXGO Bifunctional dihydrofolate reductase-thymidylate synthase

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