Receptor
PDB id Resolution Class Description Source Keywords
4L64 2.18 Å EC: 2.1.1.14 CRYSTAL STRUCTURE OF THE CANDIDA ALBICANS METHIONINE SYNTHAS COMPLEX WITH 5-METHYL-TETRAHYDROFOLATE CANDIDA ALBICANS SC5314 COBALAMIN-INDEPENDENT SURFACE ENTROPY REDUCTION FUNGAL DUBARRELS METHIONINE SYNTHASE TRANSFERASE
Ref.: STRUCTURAL ANALYSIS OF A FUNGAL METHIONINE SYNTHASE SUBSTRATES AND INHIBITORS. J.MOL.BIOL. V. 426 1839 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C2F A:802;
 Valid;
 none;
 submit data
459.456 C20 H25 N7 O6 C[N@@...
ZN A:801;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4L6H 1.75 Å EC: 2.1.1.14 CRYSTAL STRUCTURE OF THE CANDIDA ALBICANS METHIONINE SYNTHAS COMPLEX WITH METHOTREXATE AND HOMOCYSTEINE CANDIDA ALBICANS SC5314 COBALAMIN-INDEPENDENT SURFACE ENTROPY REDUCTION FUNGAL DUBARRELS METHIONINE SYNTHASE TRANSFERASE
Ref.: STRUCTURAL ANALYSIS OF A FUNGAL METHIONINE SYNTHASE SUBSTRATES AND INHIBITORS. J.MOL.BIOL. V. 426 1839 2014
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4L6H ic50 = 4 mM MTX C20 H22 N8 O5 CN(Cc1cnc2....
2 4L61 - MET C5 H11 N O2 S CSCC[C@@H]....
3 4L64 - C2F C20 H25 N7 O6 C[N@@]1[C@....
4 4L5Z - HCS C4 H9 N O2 S C(CS)[C@@H....
5 4L6O - GLN C5 H10 N2 O3 C(CC(=O)N)....
6 4L65 - MET C5 H11 N O2 S CSCC[C@@H]....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4L6H ic50 = 4 mM MTX C20 H22 N8 O5 CN(Cc1cnc2....
2 4L61 - MET C5 H11 N O2 S CSCC[C@@H]....
3 4L64 - C2F C20 H25 N7 O6 C[N@@]1[C@....
4 4L5Z - HCS C4 H9 N O2 S C(CS)[C@@H....
5 4L6O - GLN C5 H10 N2 O3 C(CC(=O)N)....
6 4L65 - MET C5 H11 N O2 S CSCC[C@@H]....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1U1J - MET C5 H11 N O2 S CSCC[C@@H]....
2 4L6H ic50 = 4 mM MTX C20 H22 N8 O5 CN(Cc1cnc2....
3 4L61 - MET C5 H11 N O2 S CSCC[C@@H]....
4 4L64 - C2F C20 H25 N7 O6 C[N@@]1[C@....
5 4L5Z - HCS C4 H9 N O2 S C(CS)[C@@H....
6 4L6O - GLN C5 H10 N2 O3 C(CC(=O)N)....
7 4L65 - MET C5 H11 N O2 S CSCC[C@@H]....
8 1XDJ - HCS C4 H9 N O2 S C(CS)[C@@H....
9 3BQ5 - HCS C4 H9 N O2 S C(CS)[C@@H....
10 1XR2 - MRY C4 H10 O4 C([C@H]([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: C2F; Similar ligands found: 29
No: Ligand ECFP6 Tc MDL keys Tc
1 C2F 1 1
2 FFO 0.739583 0.957747
3 TLL 0.635514 0.972603
4 1YJ 0.623762 0.887324
5 THG 0.623762 0.887324
6 THH 0.571429 0.84
7 MEF 0.555556 0.848101
8 FON 0.550459 0.957747
9 THF 0.509091 0.905405
10 1YA 0.486726 0.929577
11 FGD 0.476636 0.753425
12 9L9 0.460784 0.819444
13 3TZ 0.456897 0.696203
14 DHF 0.454545 0.887324
15 GHC 0.446429 0.658537
16 DZF 0.446429 0.756757
17 29C 0.444444 0.75
18 29D 0.444444 0.75
19 28Z 0.444444 0.75
20 83A 0.442478 0.74026
21 GUE 0.435897 0.881579
22 GHW 0.428571 0.666667
23 FOL 0.421053 0.77027
24 MHF 0.420168 0.848101
25 LYA 0.414414 0.701299
26 NHS 0.40708 0.712329
27 DDF 0.405172 0.813333
28 21V 0.405172 0.813333
29 TMF 0.403361 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: C2F; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4L6H; Ligand: HCS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4l6h.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4L6H; Ligand: MTX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4l6h.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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