Receptor
PDB id Resolution Class Description Source Keywords
6EQX 1.99 Å EC: 3.4.21.75 X-RAY STRUCTURE OF THE PROPROTEIN CONVERTASE FURIN BOUND WIT COMPETITIVE INHIBITOR ARG-ARG-ARG-VAL-ARG-AMBA HOMO SAPIENS PROTEASE INHIBITOR PROPROTEIN CONVERTASE HYDROLASE
Ref.: X-RAY STRUCTURES OF THE PROPROTEIN CONVERTASE FURIN WITH SUBSTRATE ANALOGUE INHIBITORS REVEAL SUBSTRATE SPECIFICITY DETERMINANTS BEYOND THE S4 POCKET. BIOCHEMISTRY V. 57 925 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:602;
A:603;
A:601;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
40.078 Ca [Ca+2...
ARG ARG ARG VAL ARG 00S D:1;
 Valid;
 none;
 Ki = 33.7 pM
879.134 n/a O=C(N...
CL A:608;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
NA A:605;
A:604;
A:607;
A:606;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
22.99 Na [Na+]
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: ARG ARG ARG VAL ARG 00S; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 ARG ARG ARG VAL ARG 00S 1 1
2 HY1 CIR VAL ARG 00S 0.680851 0.903846
3 2UC ARG VAL ARG 00S 0.631068 0.921569
4 PHE ALN ARG ARG ARG ARG SLL ARG 00S 0.580645 0.918367
5 2UE ARG ARG ARG 00S 0.56701 0.882353
6 BVK ARG TBG ARG 00S 0.509615 0.886792
7 2UE ARG TBG ARG 00S 0.481818 0.886792
8 ARG ARG GLU VAL HIS THR TYR TYR 0.472868 0.686567
9 ARG ARG ALA ALA 0.466667 0.82
10 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.466667 0.758065
11 ARG ARG LEU ILE PHE NH2 0.462963 0.9
12 PTR LEU ARG VAL ALA 0.460177 0.725806
13 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.459459 0.754386
14 ARG ARG GLY ILE NH2 0.451613 0.823529
15 ACE GLY VAL NLE ARG ILE NH2 0.45098 0.788462
16 ALN ARG ARG ARG SLL LYS 00S 0.45082 0.803571
17 ARG ARG GLY LEU NH2 0.44086 0.86
18 ALA ARG 9AT 0.436782 0.740741
19 ARG GLY TYR VAL TYR GLN GLY LEU 0.435484 0.762712
20 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.434109 0.775862
21 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.432 0.71875
22 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.432 0.737705
23 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.43 0.857143
24 ARG ARG ARG GLU THR GLN VAL 0.428571 0.767857
25 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.427184 0.714286
26 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.426357 0.762712
27 PHE GLU ASP LEU ARG VAL SER SER PHE 0.426357 0.762712
28 GLU THR VAL ARG PHE GLN SER ASP 0.425197 0.77193
29 ARG ARG ARG ARG TRP ARG GLU ARG GLN 0.425 0.745763
30 LYS ARG LYS 0.423913 0.764706
31 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.421053 0.762712
32 ARG ARG GLY CYS NH2 0.419355 0.784314
33 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.415385 0.779661
34 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.413793 0.647887
35 ARG ARG ALA THR LYS MET NH2 0.412281 0.7
36 TYR HIS SEP VAL VAL ARG TYR ALA 0.411765 0.638889
37 ARG SER ARG 0.411111 0.709091
38 HIS MET THR GLU VAL VAL ARG ARG CYS 0.409091 0.661765
39 ACE ALA ARG THR GLU VAL TYR NH2 0.408333 0.745763
40 ARG ARG GLY MET NH2 0.408163 0.777778
41 ARG ABA VAL ILE PHE ALA ASN ILE 0.408 0.785714
42 ARG ARG LYS ARG 00S PTD 0.408 0.818182
43 ARG ARG ARG LYS ARG 00S PTD 0.408 0.818182
44 MET ABA LEU ARG MET THR ALA VAL MET 0.406504 0.688525
45 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.406015 0.762712
46 ASP ARG VAL TYR ILE HIS PRO PHE 0.406015 0.681818
47 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.405405 0.651515
48 ARG GLU ALA ALA 0.402062 0.784314
49 GLN ILE LYS VAL ARG VAL ASP MET VAL 0.4 0.711864
50 ALA ILE ARG SER 0.4 0.740741
51 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.4 0.779661
Similar Ligands (3D)
Ligand no: 1; Ligand: ARG ARG ARG VAL 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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