Structure of PDB 4ky4 Chain A Binding Site BS03

Receptor Information
>4ky4 Chain A (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 IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain4ky4 Chain A Residue 703 [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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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)		V9 A10 I17 N21 G22 G80 R81 K82 T83 S86 V102 S103 S104 G153 A154 G155
Binding residue
(residue number reindexed from 1)		V7 A8 I15 N19 G20 G46 R47 K48 T49 S52 V68 S69 S70 G100 A101 G102
Annotation score4
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
View graph for
Biological Process
View graph for
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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