Receptor
PDB id Resolution Class Description Source Keywords
6hlb 2 Å EC: 3.4.21.75 X-RAY STRUCTURE OF FURIN IN COMPLEX WITH THE CYCLIC PEPTIDE C[SUCCINYL-PHE-2-NAL-(ARG)4-LYS]-ARG-4-AMBA HOMO SAPIENS PROTEASE PROPROTEIN CONVERTASE INHIBITOR COMPLEX CYCLIC PEPTHYDROLASE
Ref.: DESIGN, SYNTHESIS, AND CHARACTERIZATION OF MACROCYC INHIBITORS OF THE PROPROTEIN CONVERTASE FURIN. CHEMMEDCHEM V. 14 673 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:603;
A:602;
A:601;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
40.078 Ca [Ca+2...
NA A:606;
A:604;
A:605;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
22.99 Na [Na+]
CL A:607;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
DMS A:610;
 Invalid;
 none;
 submit data
78.133 C2 H6 O S CS(=O...
PO4 A:608;
A:609;
 Invalid;
Invalid;
 none;
none;
 submit data
94.971 O4 P [O-]P...
PHE ALN ARG ARG ARG ARG SLL ARG 00S B:1;
 Valid;
 Atoms found LESS than expected: % Diff = 0.306;
 submit data
1065.37 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RYD 2.15 Å EC: 3.4.21.75 X-RAY STRUCTURE OF HUMAN FURIN IN COMPLEX WITH THE COMPETITI INHIBITOR PARA-GUANIDINOMETHYL-PHAC-R-TLE-R-AMBA HOMO SAPIENS COMPETITIVE INHIBITOR PRO-PROTEIN CONVERTASE SERINE PROTEAHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: NOVEL FURIN INHIBITORS WITH POTENT ANTI-INFECTIOUS CHEMMEDCHEM V. 10 1218 2015
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6HZB - ARG ARG LYS LYS 00S PTD n/a n/a
2 4RYD Ki = 0.0055 nM 2UE ARG TBG ARG 00S n/a n/a
3 6HZC - LYS ARG ARG TBG LYS 00S PTD BVK n/a n/a
4 4OMC Ki = 16.7 pM 2UC ARG VAL ARG 00S n/a n/a
5 6HZD - ARG ARG ARG LYS ARG 00S PTD n/a n/a
6 6HLD - ALN ARG ARG ARG SLL LYS 00S n/a n/a
7 6EQW Ki = 22.4 pM BVK ARG TBG ARG 00S n/a n/a
8 5JXH - 2UC ARG VAL ARG 00S n/a n/a
9 6EQX Ki = 33.7 pM ARG ARG ARG VAL ARG 00S n/a n/a
10 6HLB - PHE ALN ARG ARG ARG ARG SLL ARG 00S n/a n/a
11 5MIM Ki = 0.046 uM 1N C28 H37 N13 O2 [H]/N=C(/N....
12 6HLE - LYS ARG ARG TBG LYS 00S GEB n/a n/a
13 6HZA - ARG ARG LYS ARG 00S PTD n/a n/a
14 6EQV Ki = 238 nM HY1 CIR VAL ARG 00S n/a n/a
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6HZB - ARG ARG LYS LYS 00S PTD n/a n/a
2 4RYD Ki = 0.0055 nM 2UE ARG TBG ARG 00S n/a n/a
3 6HZC - LYS ARG ARG TBG LYS 00S PTD BVK n/a n/a
4 4OMC Ki = 16.7 pM 2UC ARG VAL ARG 00S n/a n/a
5 6HZD - ARG ARG ARG LYS ARG 00S PTD n/a n/a
6 6HLD - ALN ARG ARG ARG SLL LYS 00S n/a n/a
7 6EQW Ki = 22.4 pM BVK ARG TBG ARG 00S n/a n/a
8 5JXH - 2UC ARG VAL ARG 00S n/a n/a
9 6EQX Ki = 33.7 pM ARG ARG ARG VAL ARG 00S n/a n/a
10 6HLB - PHE ALN ARG ARG ARG ARG SLL ARG 00S n/a n/a
11 5MIM Ki = 0.046 uM 1N C28 H37 N13 O2 [H]/N=C(/N....
12 6HLE - LYS ARG ARG TBG LYS 00S GEB n/a n/a
13 6HZA - ARG ARG LYS ARG 00S PTD n/a n/a
14 6EQV Ki = 238 nM HY1 CIR VAL ARG 00S n/a n/a
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6HZB - ARG ARG LYS LYS 00S PTD n/a n/a
2 4RYD Ki = 0.0055 nM 2UE ARG TBG ARG 00S n/a n/a
3 6HZC - LYS ARG ARG TBG LYS 00S PTD BVK n/a n/a
4 4OMC Ki = 16.7 pM 2UC ARG VAL ARG 00S n/a n/a
5 6HZD - ARG ARG ARG LYS ARG 00S PTD n/a n/a
6 6HLD - ALN ARG ARG ARG SLL LYS 00S n/a n/a
7 6EQW Ki = 22.4 pM BVK ARG TBG ARG 00S n/a n/a
8 5JXH - 2UC ARG VAL ARG 00S n/a n/a
9 6EQX Ki = 33.7 pM ARG ARG ARG VAL ARG 00S n/a n/a
10 6HLB - PHE ALN ARG ARG ARG ARG SLL ARG 00S n/a n/a
11 5MIM Ki = 0.046 uM 1N C28 H37 N13 O2 [H]/N=C(/N....
12 6HLE - LYS ARG ARG TBG LYS 00S GEB n/a n/a
13 6HZA - ARG ARG LYS ARG 00S PTD n/a n/a
14 6EQV Ki = 238 nM HY1 CIR VAL ARG 00S n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PHE ALN ARG ARG ARG ARG SLL ARG 00S; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 PHE ALN ARG ARG ARG ARG SLL ARG 00S 1 1
2 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.619048 0.891304
3 ALN ARG ARG ARG SLL LYS 00S 0.59633 0.867925
4 ARG ARG ARG VAL ARG 00S 0.580645 0.918367
5 2UE ARG ARG ARG 00S 0.568421 0.918367
6 ACE LYS ARG ARG LYS SEP VAL 0.525253 0.672131
7 ARG ARG ARG ARG ARG ARG ARG ARG 0.511905 0.869565
8 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 0.511905 0.869565
9 BVK ARG TBG ARG 00S 0.509804 0.814815
10 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.505376 0.816327
11 HY1 CIR VAL ARG 00S 0.490385 0.830189
12 ARG ASP ARG ALA ALA LYS LEU 0.474227 0.769231
13 2UE ARG TBG ARG 00S 0.46789 0.814815
14 2UC ARG VAL ARG 00S 0.460177 0.846154
15 LYS LYS ARG LEU SER VAL GLU 0.456311 0.714286
16 PAC DLY DLY DAR 0.453608 0.897959
17 PHE ARG SER LYS GLY GLU GLU LEU PHE THR 0.443396 0.830189
18 ARG LYS LYS ARG TYR THR VAL VAL GLY ASN 0.440945 0.75
19 LYS ARG LYS 0.438202 0.833333
20 ARG ARG LYS LYS 00S PTD 0.438017 0.884615
21 2UE DLY LYS DAR 0.436893 0.918367
22 THR ALA ARG M3L SER THR 0.431579 0.650794
23 ARG ARG ARG LYS ARG 00S PTD 0.429752 0.884615
24 ARG ARG LYS ARG 00S PTD 0.429752 0.884615
25 SER SER ARG LYS GLU TYR TYR ALA 0.428571 0.741379
26 ALA ARG LYS LEU ASP 0.424242 0.740741
27 VAL LYS VAL VAL ALA LYS LYS TYR ARG ASN 0.417391 0.716667
28 ALA LYS ARG HIS ARG MLZ VAL LEU ARG ASP 0.417323 0.704918
29 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.408163 0.754717
30 GLY GLY LYS LYS LYS TYR ARG LEU 0.401709 0.758621
31 GLY GLY ARG LYS LYS TYR LYS LEU 0.401709 0.758621
32 GLY GLY LYS LYS ARG TYR LYS LEU 0.401709 0.758621
33 ALA LYS ARG HIS ARG MLY VAL LEU ARG ASP 0.401515 0.671875
34 ARG GLU 0.4 0.77551
35 LYS ARG ARG LYS SEP VAL 0.4 0.672131
Similar Ligands (3D)
Ligand no: 1; Ligand: PHE ALN ARG ARG ARG ARG SLL ARG 00S; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RYD; Ligand: 2UE ARG TBG ARG 00S; 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: 4ryd.bio6) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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