Receptor
PDB id Resolution Class Description Source Keywords
1YP1 1.9 Å EC: 3.4.24.- CRYSTAL STRUCTURE OF A NON-HEMORRHAGIC FIBRIN(OGEN)OLYTIC METALLOPROTEINASE FROM VENOM OF AGKISTRODON ACUTUS DEINAGKISTRODON ACUTUS FII CRYSTAL STRUCTURE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF A NON-HEMORRHAGIC FIBRIN(OGEN)OLYTIC METALLOPROTEINASE COMPLEXED WITH A NOVEL NATURAL TRI-PEPTIDE INHIBITOR FROM VENOM OF AGKISTRODON ACUTUS J.STRUCT.BIOL. V. 152 195 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LYS ASN LEU B:1;
 Valid;
 none;
 submit data
374.462 n/a O=C([...
ZN A:999;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1YP1 1.9 Å EC: 3.4.24.- CRYSTAL STRUCTURE OF A NON-HEMORRHAGIC FIBRIN(OGEN)OLYTIC METALLOPROTEINASE FROM VENOM OF AGKISTRODON ACUTUS DEINAGKISTRODON ACUTUS FII CRYSTAL STRUCTURE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF A NON-HEMORRHAGIC FIBRIN(OGEN)OLYTIC METALLOPROTEINASE COMPLEXED WITH A NOVEL NATURAL TRI-PEPTIDE INHIBITOR FROM VENOM OF AGKISTRODON ACUTUS J.STRUCT.BIOL. V. 152 195 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1YP1 - LYS ASN LEU n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1YP1 - LYS ASN LEU 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: LYS ASN LEU; Similar ligands found: 59
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS ASN LEU 1 1
2 LYS ASN LYS 0.724138 0.886364
3 LYS LEU LYS 0.603175 0.886364
4 GLU ASP LEU 0.571429 0.837209
5 LYS ASP LYS 0.571429 0.840909
6 LYS THR LYS LEU LEU 0.546667 0.87234
7 LYS LYS 0.534483 0.772727
8 LYS LYS LYS 0.507937 0.795455
9 HIS GLU GLU LEU ALA LYS LEU 0.5 0.930233
10 LYS NVA LYS 0.5 0.822222
11 LYS GLN LYS 0.5 0.818182
12 LYS DPP LYS 0.5 0.863636
13 LYS ILE LYS 0.492754 0.844444
14 LYS NLE LYS 0.492537 0.804348
15 LYS LYS LYS ALA 0.492537 0.818182
16 LYS DAB LYS 0.492308 0.840909
17 ARG ASP ARG ALA ALA LYS LEU 0.487805 0.78
18 LYS SER LYS 0.484848 0.787234
19 LYS CYS LYS 0.484848 0.8
20 LYS ALA LYS 0.484848 0.818182
21 LYS VAL LYS 0.470588 0.863636
22 LEU LEU LEU 0.467742 0.744186
23 LYS MET LYS 0.464789 0.770833
24 ALA LEU 0.464286 0.674419
25 LYS GLU LYS 0.463768 0.818182
26 GLY THR LEU SER ASN ARG ALA SER LYS LEU 0.461538 0.891304
27 GLN LYS 0.461538 0.837209
28 LYS THR LYS 0.457143 0.808511
29 LEU LYS THR LYS LEU LEU 0.45679 0.87234
30 GLU ILE ILE ASN PHE GLU LYS LEU 0.451923 0.895833
31 ILE LYS LEU GLU THR LYS LYS THR LYS LEU 0.451219 0.84
32 LYS LEU VAL GLN LEU LEU THR THR THR 0.449438 0.893617
33 LYS ORN LYS 0.444444 0.76087
34 ALA LYS 0.442623 0.813953
35 ALA ASP LYS ILE ASP ASN LEU ASP 0.44086 0.934783
36 LYS ARG LYS 0.44 0.7
37 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.43956 0.877551
38 SER ASP LYS ILE ASP ASN LEU ASP 0.4375 0.877551
39 ALA LEU LYS ILE ASP ASN LEU ASP 0.43617 0.934783
40 LYS GLY LYS 0.434783 0.8
41 SER ILE ILE ASN PHE GLU LYS LEU 0.433962 0.843137
42 LYS VAL ILE THR PHE ILE ASP LEU 0.432692 0.823529
43 GLY ILE ILE ASN THR LEU 0.432099 0.833333
44 LYS LEU LEU PHE 0.432099 0.804348
45 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.428571 0.877551
46 ASP LEU LYS ILE ASP ASN LEU ASP 0.427083 0.934783
47 TYR GLN SER LYS LEU 0.423913 0.792453
48 SER LEU LYS ILE ASP ASN LEU ASP 0.418367 0.877551
49 LYS HPE LYS 0.417722 0.744681
50 LYS CYS VAL VAL MET 0.414634 0.851064
51 ALA THR LYS ILE ASP ASN LEU ASP 0.414141 0.877551
52 ALA LEU LYS ILE ASP ASN MET ASP 0.411765 0.86
53 SER GLN TYR TYR TYR ASN SER LEU 0.410526 0.714286
54 LYS ALC LYS 0.410256 0.744681
55 SER LEU LYS ILE ASP ASN GLU ASP 0.407767 0.877551
56 LYS HIS LYS 0.407407 0.679245
57 VAL LYS 0.40625 0.860465
58 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.401961 0.86
59 LYS TYR LYS 0.4 0.673077
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1YP1; Ligand: LYS ASN LEU; Similar sites found with APoc: 13
This union binding pocket(no: 1) in the query (biounit: 1yp1.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1FBL HTA 5.94059
2 4WZV E40 6.875
3 1HFS L04 8.125
4 4GQL R47 10.6918
5 2TCL RO4 11.2426
6 1ZVX FIN 13.4969
7 1MMQ RRS 13.5294
8 2FV5 541 15.3465
9 2FV5 541 15.3465
10 1BKC INN 22.7723
11 1BKC INN 22.7723
12 1BKC INN 22.7723
13 4WKI 3PW 45.5446
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