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: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 HCS 1 1
2 CYS 0.608696 0.916667
3 DCY 0.608696 0.916667
4 DAB 0.56 0.851852
5 HSE 0.56 0.821429
6 GGL 0.555556 0.714286
7 GLU 0.555556 0.714286
8 DGL 0.555556 0.714286
9 NVA 0.538462 0.740741
10 API 0.538462 0.689655
11 DBB 0.5 0.692308
12 DSN 0.5 0.777778
13 DGN 0.5 0.645161
14 2RA 0.5 0.75
15 SER 0.5 0.777778
16 ABA 0.5 0.692308
17 GLN 0.5 0.645161
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 ASP 0.461538 0.655172
24 DAS 0.461538 0.655172
25 MET 0.451613 0.733333
26 MED 0.451613 0.733333
27 MSE 0.451613 0.65625
28 DLY 0.451613 0.785714
29 UN1 0.451613 0.689655
30 11C 0.451613 0.689655
31 DHH 0.4375 0.666667
32 LYS 0.4375 0.758621
33 KKA 0.428571 0.685714
34 LEU 0.428571 0.642857
35 CSO 0.428571 0.636364
36 AS2 0.428571 0.642857
37 NPI 0.424242 0.666667
38 ONH 0.424242 0.611111
39 6CL 0.411765 0.666667
40 26P 0.411765 0.625
41 2FM 0.411765 0.758621
42 3GC 0.410256 0.705882
43 VUR 0.410256 0.657143
44 CIR 0.4 0.611111
45 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: 61
This union binding pocket(no: 1) in the query (biounit: 4l6h.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2IYG FMN 0.01743 0.40102 None
2 3SDV 911 0.009778 0.41746 1.14068
3 4NKW PLO 0.02218 0.40074 1.61943
4 2RGJ FAD 0.04674 0.40304 1.99005
5 5M67 3D1 0.04424 0.41906 2.08768
6 4RQU NAD 0.006014 0.44892 2.13333
7 1QX4 FAD 0.03399 0.41325 2.18978
8 3ZNR NU9 0.01783 0.40908 2.36407
9 1FCH TYR GLN SER LYS LEU 0.04083 0.40004 2.44565
10 4Q3R XA2 0.007777 0.42233 2.5974
11 2B3B BGC 0.01543 0.40087 2.75
12 2B3B GLC 0.01591 0.40023 2.75
13 2AEB ABH 0.01621 0.41515 2.79503
14 5W70 9YM 0.0192 0.41038 2.92135
15 4P7X AKG 0.02231 0.40262 3.08219
16 1LTH NAD 0.03768 0.40072 3.1348
17 1VLJ NAP 0.04844 0.40476 3.1941
18 4TYO 39X 0.01963 0.40183 3.25203
19 3HRD MCN 0.02248 0.42403 3.29412
20 1TFZ 869 0.01622 0.41378 3.30189
21 4GCZ FMN 0.0108 0.41968 3.37662
22 1GQ2 NAP 0.03815 0.4058 3.42342
23 4J36 1HR 0.02104 0.43255 3.61446
24 4J36 FAD 0.01733 0.42786 3.61446
25 4WZ8 3W7 0.01384 0.44322 3.90117
26 1YRX FMN 0.01252 0.41067 4.13223
27 4LRJ ANP 0.01279 0.41364 4.14201
28 2JG1 TA6 0.01191 0.40883 4.24242
29 2JG1 ANP 0.02743 0.40307 4.24242
30 3MAX LLX 0.02714 0.40709 4.35967
31 4AOA IK2 0.01592 0.40866 4.40529
32 2X34 UQ8 0.04767 0.41462 4.41989
33 3FW4 CAQ 0.03852 0.40053 4.49438
34 3T7V MD0 0.003163 0.43218 4.85714
35 2BNE U5P 0.02642 0.40371 4.97925
36 3IS2 FAD 0.02065 0.41695 5.19481
37 4I06 X8A 0.009943 0.41873 5.22876
38 2P4S DIH 0.01825 0.40116 5.36193
39 3D72 FAD 0.01856 0.42207 5.36913
40 3U2U UDP 0.0338 0.41116 5.70342
41 1FFU CDP 0.04328 0.41187 6.13497
42 1BXG NAD 0.006207 0.44517 6.17978
43 3FS1 MYR 0.0194 0.40221 6.95652
44 2Z6C FMN 0.01945 0.40712 6.97674
45 5W10 CMP 0.02455 0.40309 7.17949
46 3W2E FAD 0.04714 0.41107 7.38007
47 3W2E NAD 0.04714 0.41107 7.38007
48 4TQG NDP 0.03388 0.40819 7.43034
49 1YC5 NCA 0.03331 0.40623 8.13008
50 4O6M C5P 0.006447 0.43078 8.33333
51 5XDT ZI7 0.02473 0.41146 8.76623
52 3O75 F1X 0.006494 0.42664 9.55882
53 4EES FMN 0.02189 0.40522 9.56522
54 2FLI DX5 0.01212 0.4228 10
55 4HIA FMN 0.02023 0.42549 10.2273
56 3OVR 5SP 0.01103 0.42568 11.8421
57 4PL8 ATP 0.02845 0.4 12.3288
58 5DJT FMN 0.01664 0.40997 13.1148
59 4R38 RBF 0.009842 0.4236 13.5714
60 5MBC FMN 0.01446 0.40959 14.7309
61 2Z6D FMN 0.0207 0.40569 18.4615
Pocket No.: 2; Query (leader) PDB : 4L6H; Ligand: MTX; Similar sites found: 6
This union binding pocket(no: 2) in the query (biounit: 4l6h.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5DG2 GAL GLC 0.02035 0.41622 3.7037
2 2YMZ LAT 0.02018 0.4154 4.61538
3 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.02082 0.40973 5.71429
4 1W6P NDG GAL 0.0486 0.40859 6.71642
5 5C79 PBU 0.0262 0.41208 10
6 5WXH ALA ARG THR M3L GLN THR ALA 0.009669 0.41143 17.4603
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