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 16 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 13 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 = 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: LYS ASN LEU; Similar ligands found: 64
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 LYS ASP LYS 0.571429 0.840909
5 GLU ASP LEU 0.571429 0.837209
6 LYS THR LYS LEU LEU 0.546667 0.87234
7 ALA GLU LYS ASP GLU LEU 0.513158 0.931818
8 LYS LYS LYS 0.507937 0.795455
9 LYS DPP LYS 0.5 0.863636
10 LYS GLN LYS 0.5 0.818182
11 LYS NVA LYS 0.5 0.822222
12 LYS ILE LYS 0.492754 0.844444
13 LYS NLE LYS 0.492537 0.804348
14 LYS LYS LYS ALA 0.492537 0.818182
15 LYS DAB LYS 0.492308 0.840909
16 LYS CYS LYS 0.484848 0.8
17 LYS SER LYS 0.484848 0.787234
18 LYS ALA LYS 0.484848 0.818182
19 LYS ILE LEU GLY PRV VAL PHE PRQ VAL 0.472973 0.844444
20 LYS VAL LYS 0.470588 0.863636
21 LEU LEU LEU 0.467742 0.744186
22 LYS MET LYS 0.464789 0.770833
23 LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 0.464646 0.955556
24 LYS GLU LYS 0.463768 0.818182
25 LYS THR LYS 0.457143 0.808511
26 LEU LYS THR LYS LEU LEU 0.45679 0.87234
27 CYS ASP PTR ALA ASN PHE LYS 0.45679 0.869565
28 GLU ILE ILE ASN PHE GLU LYS LEU 0.451923 0.895833
29 LYS LEU VAL GLN LEU LEU THR THR THR 0.449438 0.893617
30 LYS ORN LYS 0.444444 0.76087
31 ALA ASP LYS ILE ASP ASN LEU ASP 0.44086 0.934783
32 LYS ARG LYS 0.44 0.7
33 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.43956 0.877551
34 LEU LYS 0.439394 0.860465
35 HIS GLU GLU LEU ALA LYS LEU 0.439024 0.930233
36 ALA LEU 0.438596 0.674419
37 GLY THR LEU SER ASN ARG ALA SER LYS LEU 0.4375 0.891304
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 LYS LEU LEU PHE 0.432099 0.804348
44 GLY ILE ILE ASN THR LEU 0.432099 0.833333
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 VAL LYS 0.415385 0.837209
51 LYS CYS VAL VAL MET 0.414634 0.851064
52 ALA THR LYS ILE ASP ASN LEU ASP 0.414141 0.877551
53 ALA LYS 0.412698 0.790698
54 ALA LEU LYS ILE ASP ASN MET ASP 0.411765 0.86
55 SER GLN TYR TYR TYR ASN SER LEU 0.410526 0.714286
56 LYS ALC LYS 0.410256 0.744681
57 SER LEU LYS ILE ASP ASN GLU ASP 0.407767 0.877551
58 LYS HIS LYS 0.407407 0.679245
59 LYS LEU VAL VAL VAL GLY ALA VAL GLY VAL 0.406593 0.909091
60 LYS LEU VAL VAL VAL ALA VAL GLY VAL 0.406593 0.930233
61 LYS LEU VAL VAL GLY ALA VAL GLY VAL 0.406593 0.909091
62 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.401961 0.86
63 ILE LEU ASN ALA MET ILE ALA LYS ILE 0.4 0.895833
64 LYS TYR LYS 0.4 0.673077
Similar Ligands (3D)
Ligand no: 1; Ligand: LYS ASN LEU; 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 : 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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