Receptor
PDB id Resolution Class Description Source Keywords
4L61 2.13 Å EC: 2.1.1.14 CRYSTAL STRUCTURE OF THE CANDIDA ALBICANS METHIONINE SYNTHAS COMPLEX WITH METHIONINE 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
ZN A:802;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
MET A:801;
Valid;
none;
submit data
149.211 C5 H11 N O2 S CSCC[...
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
Ligand no: 1; Ligand: MET; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 MED 1 1
2 MET 1 1
3 DBB 0.518519 0.655172
4 ABA 0.518519 0.655172
5 2FM 0.514286 0.666667
6 MF3 0.5 0.647059
7 NVA 0.5 0.758621
8 HSE 0.466667 0.617647
9 DAB 0.466667 0.636364
10 MHO 0.457143 0.717949
11 SME 0.457143 0.717949
12 HCS 0.451613 0.733333
13 API 0.451613 0.606061
14 CDT 0.447368 0.756757
15 2MM 0.444444 0.657143
16 NLE 0.441176 0.766667
17 ONL 0.441176 0.71875
18 UN1 0.428571 0.606061
19 11C 0.428571 0.606061
20 MSE 0.428571 0.9
21 DGL 0.424242 0.625
22 GGL 0.424242 0.625
23 GLU 0.424242 0.625
24 CBH 0.418605 0.685714
25 ORN 0.411765 0.65625
26 FME 0.410256 0.84375
27 AME 0.410256 0.771429
28 LEU 0.40625 0.666667
29 JM6 0.4 0.7
30 CYS 0.4 0.666667
31 DCY 0.4 0.666667
32 C2N 0.4 0.633333
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
APoc FAQ
Feedback