Receptor
PDB id Resolution Class Description Source Keywords
6D2N 1.9 Å EC: 4.2.1.1 BETA CARBONIC ANHYDRASE IN COMPLEX WITH A SULFONAMIDE ANION PSEUDOMONAS AERUGINOSA BETA CA CARBONIC ANHYDRASE THIOCYANATE LYASE
Ref.: STRUCTURAL MAPPING OF ANION INHIBITORS TO BETA-CARB ANHYDRASE PSCA3 FROM PSEUDOMONAS AERUGINOSA. CHEMMEDCHEM V. 13 2024 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FUS A:302;
 Valid;
 none;
 Ki = 10 uM
96.109 H4 N2 O2 S NS(=O...
ZN A:301;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6D2O 1.9 Å EC: 4.2.1.1 BETA CARBONIC ANHYDRASE IN COMPLEX WITH 4-METHYLIMIDAZOLE PSEUDOMONAS AERUGINOSA BETA CA CARBONIC ANHYDRASE THIOCYANATE LYASE
Ref.: STRUCTURAL MAPPING OF ANION INHIBITORS TO BETA-CARB ANHYDRASE PSCA3 FROM PSEUDOMONAS AERUGINOSA. CHEMMEDCHEM V. 13 2024 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 6D2O Ki = 5 uM 4MZ C4 H6 N2 Cc1c[nH]cn....
2 6D2N Ki = 10 uM FUS H4 N2 O2 S NS(=O)(=O)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 6D2O Ki = 5 uM 4MZ C4 H6 N2 Cc1c[nH]cn....
2 6D2N Ki = 10 uM FUS H4 N2 O2 S NS(=O)(=O)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6D2O Ki = 5 uM 4MZ C4 H6 N2 Cc1c[nH]cn....
2 6D2N Ki = 10 uM FUS H4 N2 O2 S NS(=O)(=O)....
3 3UCJ Ki = 1 uM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FUS; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 FUS 1 1
2 HSW 0.416667 0.763158
3 FMS 0.416667 0.694444
Similar Ligands (3D)
Ligand no: 1; Ligand: FUS; Similar ligands found: 58
No: Ligand Similarity coefficient
1 GB 1.0000
2 ART 1.0000
3 TBU 1.0000
4 TMO 1.0000
5 FPO 1.0000
6 03S 1.0000
7 BF4 1.0000
8 2HP 1.0000
9 2PA 1.0000
10 PO4 0.9989
11 WO6 0.9966
12 PEJ 0.9965
13 9XN 0.9851
14 TAN 0.9491
15 CNH 0.9482
16 TB0 0.9469
17 ETF 0.9334
18 VSO 0.9301
19 8FH 0.9271
20 LAC 0.9270
21 MMQ 0.9187
22 2A3 0.9171
23 PPI 0.9120
24 PYR 0.9099
25 GOA 0.9057
26 2PO 0.9030
27 FAH 0.9021
28 78T 0.9020
29 BEF 0.9020
30 IPA 0.9000
31 AF3 0.8957
32 HVB 0.8956
33 F50 0.8932
34 ALA 0.8921
35 HBS 0.8913
36 NIE 0.8908
37 GLY 0.8896
38 GOL 0.8888
39 MCH 0.8887
40 GXV 0.8884
41 OXM 0.8865
42 ACM 0.8850
43 ACT 0.8824
44 HBR 0.8813
45 TSZ 0.8812
46 F3V 0.8806
47 AKR 0.8793
48 GLV 0.8787
49 R3W 0.8773
50 SEY 0.8764
51 DAL 0.8721
52 2OP 0.8716
53 OXL 0.8713
54 KCS 0.8629
55 HAE 0.8594
56 DZZ 0.8557
57 2A1 0.8529
58 BUO 0.8518
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6D2O; Ligand: 4MZ; 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: 6d2o.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6D2O; Ligand: 4MZ; 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: 6d2o.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6D2O; Ligand: 4MZ; 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: 6d2o.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6D2O; Ligand: 4MZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6d2o.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 6D2O; Ligand: 4MZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 6d2o.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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