Receptor
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
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...
MTX A:803;
Valid;
none;
ic50 = 4 mM
454.439 C20 H22 N8 O5 CN(Cc...
HCS A:802;
Valid;
none;
submit data
135.185 C4 H9 N O2 S C(CS)...
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: MTX; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 MTX 1 1
2 3BI 0.783505 0.884058
3 2MX 0.778947 0.924242
4 04J 0.663043 0.870968
5 MT1 0.632653 0.968254
6 MOT 0.534653 0.923077
7 COP 0.453782 0.815385
8 FOL 0.410714 0.779412
Ligand no: 2; Ligand: HCS; Similar ligands found: 46
No: Ligand ECFP6 Tc MDL keys Tc
1 HCS 1 1
2 DCY 0.608696 0.916667
3 CYS 0.608696 0.916667
4 DAB 0.56 0.851852
5 HSE 0.56 0.821429
6 GGL 0.555556 0.714286
7 DGL 0.555556 0.714286
8 GLU 0.555556 0.714286
9 NVA 0.538462 0.740741
10 API 0.538462 0.689655
11 DBB 0.5 0.692308
12 2RA 0.5 0.75
13 GLN 0.5 0.645161
14 ABA 0.5 0.692308
15 DSN 0.5 0.777778
16 DGN 0.5 0.645161
17 SER 0.5 0.777778
18 ORN 0.482759 0.814815
19 C2N 0.48 0.730769
20 ONL 0.466667 0.645161
21 NLE 0.466667 0.689655
22 CSS 0.464286 0.75
23 DAS 0.461538 0.655172
24 ASP 0.461538 0.655172
25 MSE 0.451613 0.65625
26 UN1 0.451613 0.689655
27 MET 0.451613 0.733333
28 11C 0.451613 0.689655
29 MED 0.451613 0.733333
30 DLY 0.451613 0.785714
31 LYS 0.4375 0.758621
32 DHH 0.4375 0.666667
33 CSO 0.428571 0.636364
34 AS2 0.428571 0.642857
35 LEU 0.428571 0.642857
36 KKA 0.428571 0.685714
37 ONH 0.424242 0.611111
38 NPI 0.424242 0.666667
39 6CL 0.411765 0.666667
40 2FM 0.411765 0.758621
41 26P 0.411765 0.625
42 VUR 0.410256 0.657143
43 3GC 0.410256 0.705882
44 HL5 0.40625 0.75
45 CIR 0.4 0.611111
46 MF3 0.4 0.733333
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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