Structure of PDB 7f3y Chain A Binding Site BS02
Receptor Information
>7f3y Chain A (length=547) Species:
5833
(Plasmodium falciparum) [
Search protein sequence
] [
Download receptor structure
] [
Download structure with residue number starting from 1
] [
View receptor structure
]
MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKC
NSLDMKYFCAVTTYVNESKYEKLKYKRCKYLNKETKKLQNVVVMGRTSWE
SIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYK
CFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISV
SDVYTSNNTTLDFIIYKKTNNDDEEEDDFVYFNFNKEKEEKNKNSIHPND
FQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFD
LSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTRE
FLDNRKLFHREVNDLGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIIN
LIKNDPTSRRILLCAWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRS
CDLGLGVPFNIASYSIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLK
IQLNRIPYPFPTLKLNPDIKNIEDFTISDFTIQNYVHHEKISMDMAA
Ligand information
Ligand ID
MTX
InChI
InChI=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
InChIKey
FBOZXECLQNJBKD-ZDUSSCGKSA-N
SMILES
Software
SMILES
CACTVS 3.341
CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
CACTVS 3.341
CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
ACDLabs 10.04
O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3N)N)CCC(=O)O
OpenEye OEToolkits 1.5.0
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Formula
C20 H22 N8 O5
Name
METHOTREXATE
ChEMBL
CHEMBL34259
DrugBank
DB00563
ZINC
ZINC000001529323
PDB chain
7f3y Chain A Residue 702 [
Download ligand structure
] [
Download structure with residue number starting from 1
] [
View ligand structure
]
Receptor-Ligand Complex Structure
Global view
Local view
Structure summary
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
PDB
7f3y
MANORAA: A machine learning platform to guide protein-ligand design by anchors and influential distances.
Resolution
2.252 Å
Binding residue
(original residue number in PDB)
I14 C15 A16 D54 M55 F58 I112 F116 L119 R122 I164
Binding residue
(residue number reindexed from 1)
I14 C15 A16 D54 M55 F58 I102 F106 L109 R112 I154
Annotation score
2
Binding affinity
BindingDB: IC50=84nM
Enzymatic activity
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:7f3y
,
PDBe:7f3y
,
PDBj:7f3y
PDBsum
7f3y
PubMed
34614393
UniProt
P13922
|DRTS_PLAFK Bifunctional dihydrofolate reductase-thymidylate synthase
[
Back to BioLiP
]