Receptor
PDB id Resolution Class Description Source Keywords
1KUI 1.5 Å EC: 3.4.24.44 CRYSTAL STRUCTURE OF A TAIWAN HABU VENOM METALLOPROTEINASE C WITH PEQW. 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 GLN TRP B:251;
Valid;
none;
Ki = 0.169 mM
443.46 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 = 160 uM 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 = 160 uM 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 = 160 uM 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
Ligand no: 1; Ligand: PCA GLN TRP; Similar ligands found: 37
No: Ligand ECFP6 Tc MDL keys Tc
1 PCA GLN TRP 1 1
2 PCA ASN TRP 0.8 0.918367
3 PCA LYS TRP 0.775281 0.92
4 ACE GLU TRP TRP TRP 0.569892 0.857143
5 TYR GLU TRP 0.524752 0.86
6 PRO SER ARG TRP 0.522523 0.721311
7 LYS TRP 0.505376 0.82
8 PRO GLY LEU TRP 0.5 0.833333
9 TRP GLU GLU LEU 0.485149 0.86
10 TRP PRO TRP 0.457143 0.767857
11 ASP TRP ASN 0.45 0.82
12 GLU ASP ASN ASP TRP ASN 0.45 0.82
13 PRO GLN PHE SER LEU TRP LYS ARG 0.435115 0.733333
14 ALA VAL PRO TRP 0.424779 0.758621
15 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.423358 0.733333
16 LYS TRP LYS 0.423077 0.86
17 PRO ALA TRP ASP GLU THR ASN LEU 0.42029 0.737705
18 ASP TRP GLU ILE VAL 0.418803 0.807692
19 GLU ALA ASP LYS TRP GLN SER 0.418605 0.785714
20 GLU GLN ASP LYS TRP ALA SER 0.415385 0.785714
21 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.413043 0.733333
22 ASN GLN DPR TRP GLN 0.412698 0.741379
23 ACE ASN TRP GLU THR PHE 0.41129 0.736842
24 ACE ASN PRO ASP TRP ASP PHE ASN NH2 0.41129 0.818182
25 MET ASN TRP ASN ILE 0.409091 0.759259
26 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.407143 0.721311
27 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.406897 0.754098
28 PRO LEU PAT 0.405405 0.666667
29 GLU PRO GLN ALA PRO TRP MET GLU 0.404255 0.703125
30 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.404255 0.703125
31 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.403509 0.773585
32 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.401408 0.709677
33 PRO GLY LEU TRP LYS SER 0.4 0.833333
34 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.4 0.796296
35 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.4 0.676923
36 SER LEU LEU MET TRP ILE THR GLN LEU 0.4 0.671875
37 THR SER THR THR SER VAL ALA SER SER TRP 0.4 0.689655
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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