Receptor
PDB id Resolution Class Description Source Keywords
5mim 1.9 Å EC: 3.4.21.75 XRAY STRUCTURE OF HUMAN FURIN BOUND WITH THE 2,5-DIDEOXYSTRE DERIVED SMALL MOLECULE INHIBITOR 1N HOMO SAPIENS PROPROTEIN CONVERTASE INHIBITOR PROTEASE COMPLEX HYDROLA
Ref.: STRUCTURAL STUDIES REVEALED ACTIVE SITE DISTORTIONS FURIN BY A SMALL MOLECULE INHIBITOR. ACS CHEM. BIOL. V. 12 1211 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:606;
A:605;
A:607;
A:604;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
22.99 Na [Na+]
1N A:609;
A:610;
 Valid;
Valid;
 none;
none;
 Ki = 0.046 uM
587.679 C28 H37 N13 O2 [H]/N...
CA A:601;
A:602;
A:603;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
40.078 Ca [Ca+2...
CL A:608;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
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: 1N; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1N 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 1N; 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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