Structure of PDB 4ky4 Chain C Binding Site BS04

Receptor Information
>4ky4 Chain C (length=489) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTFNAVVMGRKTW
ESMPRKFRPLVDRLNIVVSSSLKVCASLPAALSLLEEEYKDSVDQIFVVG
AGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKEATYRPI
FISKTFSDNGVPYDFVVLEKRSSAAAIAPVLAWMDEKELIRAVPHVHFRG
HEEFQYLDLIADIINNGRTMDDRTGVGVISKFGCTMRYSLDQAFPLLTTK
RVFWKGVLEELLWFIRGDTNANHLSEKGVKIWDKNVTREFLDSRNLPHRE
VGDIGPGYGFQWRHFGAAYKDMHTDYTGQGVDQLKNVIQMLRTNPTDRRM
LMTAWNPAALDEMALPPCHLLCQFYVNDQKELSCIMYQRSCDVGLGVPFN
IASYSLLTLMVAHVCNLKPKEFIHFMGNTHVYTNHVEALKEQLRREPRPF
PIVNILNKERIKEIDDFTAEDFEVVGYVPHGRIQMEMAV
Ligand information
Ligand ID1UE
InChIInChI=1S/C16H12N4OS/c17-16-19-14-13(15(21)20-16)12-10(18-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H4,17,18,19,20,21)
InChIKeyRURPYDOTPJEGPP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)Sc2cccc3c2c4c([nH]3)N=C(NC4=O)N
CACTVS 3.370NC1=Nc2[nH]c3cccc(Sc4ccccc4)c3c2C(=O)N1
ACDLabs 12.01O=C3c4c2c(Sc1ccccc1)cccc2nc4N=C(N)N3
FormulaC16 H12 N4 O S
Name2-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one
ChEMBLCHEMBL3099580
DrugBank
ZINCZINC000098208030
PDB chain4ky4 Chain C Residue 704 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ky4 Discovery of potent and selective inhibitors of Toxoplasma gondii thymidylate synthase for opportunistic infections.
Resolution2.79 Å
Binding residue
(original residue number in PDB)		I402 W403 L516 G517 M608
Binding residue
(residue number reindexed from 1)		I281 W282 L395 G396 M487
Annotation score1
Binding affinityBindingDB: IC50=23nM
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 E260 W282 Y308 C368 R389 D392
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:4ky4, PDBe:4ky4, PDBj:4ky4
PDBsum4ky4
PubMed24470841
UniProtQ07422|DRTS_TOXGO Bifunctional dihydrofolate reductase-thymidylate synthase

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