Structure of PDB 7dp5 Chain A Binding Site BS02

Receptor Information
>7dp5 Chain A (length=287) Species: 6279 (Brugia malayi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNEDESKYLDQVRYILKNGERIDDRTGAGTISVFGMHSVYSLRNGVVPVL
TTKRVYWKGVVEELLWFIRGDTNAKHLSEKGVRIWDANGSRQFLDQCGFS
DRSEGDLGPIYGFQWRHCGAEYRGMDTDYTNQGIDQLSEIIDLIKNEPHS
RRIILSAWNVKDLKLMALPPCHTLAQFAVRNGELSCQLYQRSGDMGLGVP
FNLASYGLLTHMIAHVCGLKTGHLCHVLGDAHVYMNHVDALQEQLKRQPR
QFPTVRFIGNIKTIDDFTYESIVLENYQPMPAIKMAM
Ligand information
Ligand IDMTX
InChIInChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
InChIKeyFBOZXECLQNJBKD-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
CACTVS 3.341CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3N)N)CCC(=O)O
OpenEye OEToolkits 1.5.0CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
FormulaC20 H22 N8 O5
NameMETHOTREXATE
ChEMBLCHEMBL34259
DrugBankDB00563
ZINCZINC000001529323
PDB chain7dp5 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7dp5 Crystallographic investigation and inhibition of Brugia malayi thymidylate synthase by a folate analog
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Y73 I101 L214 F218 M302 M304
Binding residue
(residue number reindexed from 1)		Y56 I84 L197 F201 M285 M287
Annotation score2
Enzymatic activity
Enzyme Commision number 2.1.1.45: thymidylate synthase.
Gene Ontology
Molecular Function
GO:0004799 thymidylate synthase activity
GO:0008168 methyltransferase activity
GO:0016741 transferase activity, transferring one-carbon groups
Biological Process
GO:0006231 dTMP biosynthetic process
GO:0006235 dTTP biosynthetic process
GO:0009165 nucleotide biosynthetic process
GO:0032259 methylation
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:7dp5, PDBe:7dp5, PDBj:7dp5
PDBsum7dp5
PubMed
UniProtA0A4E9EZW9

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