Receptor
PDB id Resolution Class Description Source Keywords
4STD 2.15 Å EC: 4.2.1.94 HIGH RESOLUTION STRUCTURES OF SCYTALONE DEHYDRATASE-INHIBITO COMPLEXES CRYSTALLIZED AT PHYSIOLOGICAL PH MAGNAPORTHE GRISEA LYASE
Ref.: HIGH-RESOLUTION STRUCTURES OF SCYTALONE DEHYDRATASE-INHIBITOR COMPLEXES CRYSTALLIZED AT PHYSIOLOGICAL PH. PROTEINS V. 35 425 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BFS A:173;
B:174;
C:175;
 Valid;
Valid;
Valid;
 none;
none;
none;
 Ki = 47 pM
338.172 C15 H13 Br F N O2 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3STD 1.65 Å EC: 4.2.1.94 SCYTALONE DEHYDRATASE AND CYANOCINNOLINE INHIBITOR MAGNAPORTHE GRISEA DEHYDRATASE FUNGAL MELANIN EC 4.2.1.94 LYASE
Ref.: STRUCTURE-BASED DESIGN OF POTENT INHIBITORS OF SCYT DEHYDRATASE: DISPLACEMENT OF A WATER MOLECULE FROM ACTIVE SITE. BIOCHEMISTRY V. 37 17735 1998
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2STD Kd = 0.14 nM CRP C15 H18 Cl3 N O CC[C@]1([C....
2 6STD Ki = 2.3 nM MS2 C14 H16 Br Cl2 N O2 S C[C@@H]1[C....
3 4STD Ki = 47 pM BFS C15 H13 Br F N O2 C[C@H](c1c....
4 3STD Ki = 7.7 pM MQ0 C24 H20 N4 c1ccc(cc1)....
5 5STD Ki = 32 pM UNN C23 H19 F2 N3 C[C@@H](C(....
6 7STD Ki = 19 pM CRP C15 H18 Cl3 N O CC[C@]1([C....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2STD Kd = 0.14 nM CRP C15 H18 Cl3 N O CC[C@]1([C....
2 6STD Ki = 2.3 nM MS2 C14 H16 Br Cl2 N O2 S C[C@@H]1[C....
3 4STD Ki = 47 pM BFS C15 H13 Br F N O2 C[C@H](c1c....
4 3STD Ki = 7.7 pM MQ0 C24 H20 N4 c1ccc(cc1)....
5 5STD Ki = 32 pM UNN C23 H19 F2 N3 C[C@@H](C(....
6 7STD Ki = 19 pM CRP C15 H18 Cl3 N O CC[C@]1([C....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2STD Kd = 0.14 nM CRP C15 H18 Cl3 N O CC[C@]1([C....
2 6STD Ki = 2.3 nM MS2 C14 H16 Br Cl2 N O2 S C[C@@H]1[C....
3 4STD Ki = 47 pM BFS C15 H13 Br F N O2 C[C@H](c1c....
4 3STD Ki = 7.7 pM MQ0 C24 H20 N4 c1ccc(cc1)....
5 5STD Ki = 32 pM UNN C23 H19 F2 N3 C[C@@H](C(....
6 7STD Ki = 19 pM CRP C15 H18 Cl3 N O CC[C@]1([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BFS; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BFS 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: BFS; Similar ligands found: 78
No: Ligand Similarity coefficient
1 4KN 0.9261
2 TCW 0.9108
3 21X 0.9097
4 F91 0.9031
5 IXG 0.9025
6 LVE 0.9014
7 2BE 0.8979
8 9ME 0.8955
9 BXB 0.8952
10 M62 0.8938
11 41L 0.8938
12 OA5 0.8919
13 EMU 0.8907
14 OX3 0.8904
15 9MK 0.8899
16 BZM 0.8893
17 IXF 0.8887
18 9RK 0.8880
19 0RU 0.8862
20 4YF 0.8835
21 PV2 0.8832
22 5R9 0.8817
23 5V3 0.8809
24 0QR 0.8809
25 67B 0.8801
26 ON1 0.8800
27 TCT 0.8792
28 0QX 0.8791
29 G50 0.8790
30 1OX 0.8772
31 SCE 0.8768
32 B7U 0.8744
33 EWT 0.8736
34 9X0 0.8734
35 FO2 0.8721
36 00G 0.8720
37 PV0 0.8719
38 QID 0.8701
39 C4F 0.8696
40 9N2 0.8696
41 62P 0.8685
42 EUB 0.8684
43 1CM 0.8682
44 4P9 0.8680
45 4JW 0.8678
46 BGK 0.8669
47 TMP 0.8668
48 BDE 0.8663
49 PZX 0.8662
50 PV8 0.8661
51 JFX 0.8660
52 5F7 0.8658
53 FUL 7KT 0.8653
54 T5J 0.8653
55 L81 0.8653
56 6U5 0.8645
57 CHV 0.8625
58 KMG 0.8622
59 0OM 0.8617
60 PNW 0.8617
61 YH4 0.8617
62 4YE 0.8611
63 2FA 0.8607
64 ZW2 0.8606
65 PNJ 0.8600
66 YH2 0.8598
67 PHQ DTH 0.8595
68 RO3 0.8593
69 531 0.8591
70 BC3 0.8590
71 FIP 0.8584
72 8MF 0.8583
73 FUL PK6 0.8581
74 1CE 0.8577
75 CMP 0.8556
76 EFT 0.8543
77 IPL 0.8524
78 43G 0.8523
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3STD; Ligand: MQ0; 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: 3std.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3STD; Ligand: MQ0; 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: 3std.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3STD; Ligand: MQ0; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3std.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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