Receptor
PDB id Resolution Class Description Source Keywords
1KUG 1.37 Å EC: 3.4.24.44 CRYSTAL STRUCTURE OF A TAIWAN HABU VENOM METALLOPROTEINASE C WITH ITS ENDOGENOUS INHIBITOR PENW 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:981;
A:982;
A:983;
A:984;
A:985;
A:986;
A:987;
A:988;
A:989;
A:990;
A:991;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
112.411 Cd [Cd+2...
PCA ASN TRP B:251;
 Valid;
 none;
 Ki = 0.00016 M
429.433 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 ASN TRP; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 PCA ASN TRP 1 1
2 PCA GLN TRP 0.8 0.918367
3 PCA LYS TRP 0.725275 0.849057
4 GLU ASP ASN ASP TRP ASN 0.510638 0.897959
5 PRO GLY LEU TRP 0.504673 0.77193
6 ASP TRP ASN 0.5 0.897959
7 ACE GLU TRP TRP TRP 0.494845 0.823529
8 LYS TRP 0.494624 0.735849
9 ACE ASN PRO ASP TRP ASP PHE ASN NH2 0.487179 0.854545
10 PRO SER ARG TRP 0.486726 0.725806
11 MET ASN TRP ASN ILE 0.475728 0.830189
12 TYR GLU TRP 0.471154 0.826923
13 TRP PRO TRP 0.447619 0.711864
14 PRO ALA TRP ASP GLU THR ASN LEU 0.444444 0.770492
15 ALA VAL PRO TRP 0.441441 0.704918
16 ARG VAL LYS GLU LYS TYR GLN HIS LEU TRP 0.438596 0.830189
17 ACE ASN TRP GLU THR PHE 0.438017 0.803571
18 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.434783 0.867925
19 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.432203 0.730159
20 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.428571 0.745455
21 ALA SER LEU ASN LEU PRO ALA VAL SER TRP 0.422535 0.701493
22 TRP GLU GLU LEU 0.419048 0.792453
23 LYS TRP LYS 0.413462 0.792453
24 PRO LEU PAT 0.409091 0.621212
25 ASP GLU ASP LYS TRP ASP ASP PHE 0.408333 0.781818
26 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.405797 0.766667
27 ALA SER ASN GLU ASN TRP GLU THR MET 0.403101 0.714286
28 TRP GLY 0.402174 0.784314
29 R38 0.4 0.666667
30 R59 0.4 0.666667
31 GLU ASN ASP LYS TRP ALA SER 0.4 0.775862
Similar Ligands (3D)
Ligand no: 1; Ligand: PCA ASN 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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