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Receptor
PDB id Resolution Class Description Source Keywords
3DBK 1.4 Å EC: 3.4.24.26 PSEUDOMONAS AERUGINOSA ELASTASE WITH PHOSPHORAMIDON PSEUDOMONAS AERUGINOSA ZINC METALLOPROTEASE ENZYME PHOSPHORAMIDON PROTEASE INHIBITOR COMPLEX CALCIUM HYDROLASE METAL-BINDING METALLOPROTEASE PROTEASE SECRETED ZINC ZYMOGEN
Ref.: STRUCTURE OF THE ELASTASE OF PSEUDOMONAS AERUGINOSA COMPLEXED WITH PHOSPHORAMIDON TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:303;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
RDF A:2001;
Valid;
none;
submit data
543.504 C23 H34 N3 O10 P C[C@H...
SO4 A:401;
A:402;
A:403;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN A:302;
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
6F8B 1.3 Å EC: 3.4.24.26 LASB BOUND TO THIOL BASED INHIBITOR PSEUDOMONAS AERUGINOSA LASB INHIBITOR HYDROLASE
Ref.: BINDING MODE CHARACTERIZATION AND EARLY IN VIVO EVA OF FRAGMENT-LIKE THIOLS AS INHIBITORS OF THE VIRULE FACTOR LASB FROM PSEUDOMONAS AERUGINOSA. ACS INFECT DIS V. 4 988 2018
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6F8B ic50 = 6.6 uM CXH C8 H7 Cl2 N O S c1cc(c(cc1....
2 1U4G - HPI C23 H27 N3 O6 c1ccc(cc1)....
3 3DBK - RDF C23 H34 N3 O10 P C[C@H]1[C@....
4 6FZX ic50 = 17.4 uM EEK C9 H8 Cl2 N2 O3 c1cc(c(cc1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6F8B ic50 = 6.6 uM CXH C8 H7 Cl2 N O S c1cc(c(cc1....
2 1U4G - HPI C23 H27 N3 O6 c1ccc(cc1)....
3 3DBK - RDF C23 H34 N3 O10 P C[C@H]1[C@....
4 6FZX ic50 = 17.4 uM EEK C9 H8 Cl2 N2 O3 c1cc(c(cc1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6F8B ic50 = 6.6 uM CXH C8 H7 Cl2 N O S c1cc(c(cc1....
2 1U4G - HPI C23 H27 N3 O6 c1ccc(cc1)....
3 3DBK - RDF C23 H34 N3 O10 P C[C@H]1[C@....
4 6FZX ic50 = 17.4 uM EEK C9 H8 Cl2 N2 O3 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RDF; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 RDF 1 1
2 0ZN 0.509259 0.632353
3 FLX 0.405172 0.820895
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6F8B; Ligand: CXH; Similar sites found with APoc: 42
This union binding pocket(no: 1) in the query (biounit: 6f8b.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZDQ MSM 1.66113
2 5Z3I ADE 1.88679
3 2A9W GA9 2.27273
4 4CA5 3EF 2.32558
5 5KD8 TNR 2.86225
6 3DWB RDF 2.99003
7 3SBZ MLI 3.1746
8 5E9G GLV 3.39286
9 4BXK 1IU 3.65448
10 5M67 NAD 3.98671
11 5M67 3D1 3.98671
12 4OKE AMP 4.16667
13 6BXO SAH 4.31894
14 5WHT SIA GAL 4.34783
15 5WHT SIA GAL GLC 4.34783
16 5WHT SIA 4.34783
17 1MID LAP 4.3956
18 2AZ3 CDP 4.87805
19 4RHS SIA SIA GAL 4.91803
20 1BRW URA 4.98339
21 2HBL AMP 5.64784
22 5KDX GAL TNR 5.98007
23 1WLJ U5P 6.34921
24 1KC7 PPR 7.97342
25 3B6O TMP 8.50202
26 5KOD IAC 8.63787
27 5UGW GSH 9.71429
28 6GMN F4E 10.3093
29 5C9J DAO 11.1111
30 4AR8 IP8 GLY PRO ALA 11.6279
31 1UOU CMU 11.9601
32 4K90 MLA 12.093
33 5LWY OLB 12.1495
34 2YB9 HA0 12.6246
35 1ZOY UQ1 12.6246
36 2Y69 CHD 14.2857
37 5IM3 DTP 17.608
38 5Z84 CHD 21.7391
39 5ZCO CHD 21.7391
40 5A3Y VAL LYS 41.5282
41 4B52 RDF 41.5282
42 4TMN 0PK 41.5282
Pocket No.: 2; Query (leader) PDB : 6F8B; Ligand: CXH; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 6f8b.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 5WHU SIA GAL 2.01342
2 2Q8G AZX 2.99003
3 1OJ4 CDM 3.88693
4 2GMH FAD 4.31894
5 5X1M THG 4.98339
6 5X1M DHB 4.98339
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