Receptor
PDB id Resolution Class Description Source Keywords
6eqv 1.9 Å EC: 3.4.21.75 X-RAY STRUCTURE OF THE PROPROTEIN CONVERTASE FURIN BOUND WIT COMPETITIVE INHIBITOR PHAC-CIT-VAL-ARG-AMBA HOMO SAPIENS PROTEASE INHIBITOR COMPLEX PROPROTEIN CONVERTASE CITRULLHYDROLASE
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...
HY1 CIR VAL ARG 00S D:1;
 Valid;
 none;
 Ki = 238 nM
681.843 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: HY1 CIR VAL ARG 00S; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 HY1 CIR VAL ARG 00S 1 1
2 2UC ARG VAL ARG 00S 0.72549 0.980392
3 ARG ARG ARG VAL ARG 00S 0.680851 0.903846
4 2UE ARG ARG ARG 00S 0.6 0.903846
5 BVK ARG TBG ARG 00S 0.586538 0.943396
6 2UE ARG TBG ARG 00S 0.554545 0.943396
7 PHE ALN ARG ARG ARG ARG SLL ARG 00S 0.490385 0.830189
8 PAC DLY DLY DAR 0.490196 0.781818
9 GLY ASP GLU VAL LYS VAL PHE ARG 0.424242 0.821429
10 PHQ LEU VAL ARG TYR 0.424 0.758065
11 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.417266 0.830508
12 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.408759 0.827586
13 ALA THR ARG ASN PHE SER GLY 0.404762 0.779661
14 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.40458 0.723077
15 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.40146 0.813559
16 PHE GLU ASP LEU ARG VAL SER SER PHE 0.40146 0.813559
17 GLU THR VAL ARG PHE GLN SER ASP 0.4 0.762712
Similar Ligands (3D)
Ligand no: 1; Ligand: HY1 CIR 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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