Receptor
PDB id Resolution Class Description Source Keywords
4L6O 1.88 Å EC: 2.1.1.14 CRYSTAL STRUCTURE OF THE CANDIDA ALBICANS METHIONINE SYNTHAS COMPLEX WITH GLUTAMINE 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:801;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
GLN A:802;
Valid;
none;
submit data
146.144 C5 H10 N2 O3 C(CC(...
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: GLN; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 GLN 1 1
2 DGN 1 1
3 GGL 0.62963 0.821429
4 GLU 0.62963 0.821429
5 DGL 0.62963 0.821429
6 ONL 0.586207 0.741935
7 HGA 0.53125 0.75
8 DAB 0.518519 0.65625
9 HSE 0.518519 0.6875
10 MEQ 0.515152 0.870968
11 API 0.5 0.793103
12 NVA 0.5 0.666667
13 HCS 0.5 0.645161
14 ASN 0.481481 0.833333
15 UN1 0.46875 0.793103
16 11C 0.46875 0.793103
17 ABA 0.461538 0.62069
18 DBB 0.461538 0.62069
19 ORN 0.451613 0.677419
20 C2N 0.444444 0.6
21 NPI 0.441176 0.766667
22 NLE 0.4375 0.625
23 26P 0.428571 0.71875
24 ASP 0.428571 0.7
25 DAS 0.428571 0.7
26 3GC 0.425 0.794118
27 DLY 0.424242 0.65625
28 DHH 0.411765 0.709677
29 LYS 0.411765 0.636364
30 BGT 0.405405 0.685714
31 2NP 0.405405 0.611111
32 AS2 0.4 0.75
33 3O3 0.4 0.666667
34 ONH 0.4 0.605263
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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