Receptor
PDB id Resolution Class Description Source Keywords
1KUK 1.45 Å EC: 3.4.24.44 CRYSTAL STRUCTURE OF A TAIWAN HABU VENOM METALLOPROTEINASE C WITH PEKW. PROTOBOTHROPS MUCROSQUAMATUS ALPHA/BETA PROTEIN RETRO-BINDING MANNER HYDROLASE-HYDROLASINHIBITOR COMPLEX
Ref.: DETERMINANTS OF THE INHIBITION OF A TAIWAN HABU VEN METALLOPROTEINASE BY ITS ENDOGENOUS INHIBITORS REVE X-RAY CRYSTALLOGRAPHY AND SYNTHETIC INHIBITOR ANALO EUR.J.BIOCHEM. V. 269 3047 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD A:801;
A:802;
A:803;
A:804;
A:805;
A:806;
A:807;
A:808;
A:809;
A:810;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
112.411 Cd [Cd+2...
PCA LYS TRP B:251;
 Valid;
 none;
 Ki = 0.124 mM
444.512 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KUK 1.45 Å EC: 3.4.24.44 CRYSTAL STRUCTURE OF A TAIWAN HABU VENOM METALLOPROTEINASE C WITH PEKW. PROTOBOTHROPS MUCROSQUAMATUS ALPHA/BETA PROTEIN RETRO-BINDING MANNER HYDROLASE-HYDROLASINHIBITOR COMPLEX
Ref.: DETERMINANTS OF THE INHIBITION OF A TAIWAN HABU VEN METALLOPROTEINASE BY ITS ENDOGENOUS INHIBITORS REVE X-RAY CRYSTALLOGRAPHY AND SYNTHETIC INHIBITOR ANALO EUR.J.BIOCHEM. V. 269 3047 2002
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KUI Ki = 0.169 mM PCA GLN TRP n/a n/a
2 1KUG Ki = 0.00016 M PCA ASN TRP n/a n/a
3 1KUK Ki = 0.124 mM PCA LYS TRP n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KUI Ki = 0.169 mM PCA GLN TRP n/a n/a
2 1KUG Ki = 0.00016 M PCA ASN TRP n/a n/a
3 1KUK Ki = 0.124 mM PCA LYS TRP n/a n/a
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KUI Ki = 0.169 mM PCA GLN TRP n/a n/a
2 1KUG Ki = 0.00016 M PCA ASN TRP n/a n/a
3 1KUK Ki = 0.124 mM PCA LYS TRP n/a n/a
4 1R55 - 097 C15 H29 N3 O5 CC(C)C[C@H....
5 1DTH ic50 = 6 nM BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
6 1ATL Ki = 0.52 uM 0QI C17 H25 N O4 S CC(C)C[C@H....
7 4DD8 - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
8 4AIG ic50 = 0.3 uM FLX C21 H26 N3 O6 P CC(C)C[C@@....
9 1YP1 - LYS ASN LEU n/a n/a
10 2W12 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
11 2W15 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
12 2W13 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
13 2W14 ic50 = 22.2 uM WR2 C20 H33 N5 O5 S CC(C)C[C@H....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PCA LYS TRP; Similar ligands found: 41
No: Ligand ECFP6 Tc MDL keys Tc
1 PCA LYS TRP 1 1
2 PCA GLN TRP 0.775281 0.92
3 PCA ASN TRP 0.725275 0.849057
4 LYS TRP 0.6 0.88
5 LYS TRP LYS 0.55102 0.94
6 PRO SER ARG TRP 0.517544 0.786885
7 ACE GLU TRP TRP TRP 0.515152 0.792453
8 ASP GLU ASP LYS TRP ASP ASP PHE 0.513043 0.886792
9 PRO GLY LEU TRP LYS SER 0.512195 0.907407
10 ALA LEU ASP LYS TRP ASP 0.508772 0.839286
11 PRO GLY LEU TRP 0.495495 0.907407
12 TYR GLU TRP 0.476636 0.796296
13 GLU LEU GLU LYS TRP ALA SER 0.472 0.842105
14 ALA LEU ASP LYS TRP ALA SER 0.471545 0.79661
15 GLY SER ASP PRO TRP LYS 0.464567 0.790323
16 GLU LEU ASP LYS TRP ALA SER 0.460938 0.79661
17 GLU LEU ASP LYS TRP ALA ASN 0.457364 0.810345
18 VAL GLY LEU TRP LYS SER 0.452991 0.821429
19 TRP GLU GLU LEU 0.45283 0.796296
20 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.452555 0.8
21 GLU ASN ASP LYS TRP ALA SER 0.449612 0.810345
22 GLU ALA ASP LYS TRP GLN SER 0.449612 0.857143
23 ALA LEU ASP LYS TRP GLN ASN 0.449153 0.854545
24 GLU LEU ASP LYS TRP ALA GLY 0.448819 0.839286
25 GLU GLN ASP LYS TRP ALA SER 0.446154 0.857143
26 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.442029 0.8
27 TRP PRO TRP 0.440367 0.807018
28 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.43609 0.746032
29 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.433824 0.783333
30 ILE ASP TRP PHE ASP GLY LYS GLU 0.42446 0.842105
31 ILE ASP TRP PHE GLU GLY LYS GLU 0.42446 0.875
32 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.423358 0.734375
33 ALA VAL PRO TRP 0.422414 0.79661
34 ARG VAL LYS GLU LYS TYR GLN HIS LEU TRP 0.420168 0.767857
35 GLU LEU ASP ORN TRP ALA SER 0.419847 0.779661
36 ILE ASP TRP PHE ASP GLY LYS ASP 0.419118 0.842105
37 ASP TRP ASN 0.419048 0.759259
38 ASP SER TRP LYS ASP GLY CYS TYR 0.41844 0.816667
39 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.416058 0.872727
40 GLU ASP ASN ASP TRP ASN 0.413462 0.759259
41 PRO LEU PAT 0.403509 0.730159
Similar Ligands (3D)
Ligand no: 1; Ligand: PCA LYS TRP; 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 : 1KUK; Ligand: PCA LYS TRP; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 1kuk.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA 6.18557
2 1NU4 MLA 6.18557
3 1NU4 MLA 6.18557
4 4WKI 3PW 43.8424
5 3HY9 098 48.2759
6 3Q2H QHF 49.7537
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