Receptor
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 SCYTALONE DEHYDRATASE: DISPLACEMENT OF A WATER MOLECULE FROM THE ACTIVE SITE. BIOCHEMISTRY V. 37 17735 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:501;
C:502;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
MQ0 A:503;
B:505;
C:504;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 7.7 pM
364.442 C24 H20 N4 c1ccc...
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 SCYTALONE DEHYDRATASE: DISPLACEMENT OF A WATER MOLECULE FROM THE 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
Ligand no: 1; Ligand: MQ0; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MQ0 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3STD; Ligand: MQ0; Similar sites found: 40
This union binding pocket(no: 1) in the query (biounit: 3std.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ULE GLA GAL NAG 0.002935 0.46206 None
2 2HZQ STR 0.006221 0.44163 None
3 4UCC ZKW 0.01735 0.41541 None
4 3KO0 TFP 0.0288 0.4094 None
5 1OGX EQU 0.0008633 0.40056 None
6 2CM4 RCL 0.002947 0.41825 1.33333
7 4IAW LIZ 0.005938 0.43147 1.81818
8 3DGB MUC 0.01282 0.4109 1.81818
9 3KP6 SAL 0.03152 0.40559 1.98676
10 5MOB A8S 0.002314 0.45173 2.42424
11 3RGA LSB 0.001458 0.44723 3.0303
12 1JL0 PUT 0.02038 0.41356 3.0303
13 4MNS 2AX 0.01181 0.40746 3.14465
14 3ZGJ RMN 0.01183 0.42546 4.24242
15 4NS0 PIO 0.006188 0.4302 4.51128
16 2OVD DAO 0.00321 0.45767 5.45455
17 4H6B 10Y 0.01474 0.41186 5.45455
18 3TTY GLA 0.01953 0.40977 5.45455
19 4LYQ MAN BMA BMA 0.02076 0.40445 5.45455
20 5AIG VPR 0.004006 0.43993 5.6
21 4J8T DOG 0.0112 0.41376 5.83942
22 3BRN SRO 0.0326 0.40431 6.36943
23 4TWP AXI 0.02042 0.4068 6.66667
24 2VWA PTY 0.0193 0.41497 6.93069
25 3G08 FEE 0.01662 0.4048 7.07071
26 2Z77 NCA 0.01018 0.42887 7.19424
27 2Z77 HE7 0.003356 0.41927 7.19424
28 1EPB REA 0.009492 0.40967 7.92683
29 1C1L GAL BGC 0.01431 0.42118 8.0292
30 1GZW GAL BGC 0.00733 0.42802 8.95522
31 2OVW CBI 0.01936 0.40997 9.09091
32 4XBT 3ZQ 0.00116 0.40496 9.67742
33 3QRC SCR 0.006953 0.4158 11.465
34 4U0W 16G 0.00925 0.40668 11.5152
35 5TVM PUT 0.006517 0.44173 12.7273
36 3PUR 2HG 0.0301 0.40578 15.7576
37 1ZOY UQ1 0.02144 0.41668 16.9697
38 5ML3 DL3 0.01018 0.40091 19.4631
39 3KCG NTP 0.02684 0.4027 23.7288
40 2Y69 CHD 0.02873 0.40127 27.907
Pocket No.: 2; Query (leader) PDB : 3STD; Ligand: MQ0; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3STD; Ligand: MQ0; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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