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Receptor
PDB id Resolution Class Description Source Keywords
1QJI 2.14 Å EC: 3.4.24.21 STRUCTURE OF ASTACIN WITH A TRANSITION-STATE ANALOGUE INHIBI ASTACUS FLUVIATILIS HYDROLASE(METALLOPROTEINASE) ASTACINS METZINCINS
Ref.: STRUCTURE OF ASTACIN WITH A TRANSITION-STATE ANALOG INHIBITOR NAT.STRUCT.BIOL. V. 3 671 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PKF A:1202;
Valid;
none;
Ki = 14 uM
743.807 C36 H52 N6 O9 P C[C@@...
ZN A:1201;
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
1QJI 2.14 Å EC: 3.4.24.21 STRUCTURE OF ASTACIN WITH A TRANSITION-STATE ANALOGUE INHIBI ASTACUS FLUVIATILIS HYDROLASE(METALLOPROTEINASE) ASTACINS METZINCINS
Ref.: STRUCTURE OF ASTACIN WITH A TRANSITION-STATE ANALOG INHIBITOR NAT.STRUCT.BIOL. V. 3 671 1996
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1QJJ - PRO LEU GLY HOA n/a n/a
2 1QJI Ki = 14 uM PKF C36 H52 N6 O9 P C[C@@H](C(....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1QJJ - PRO LEU GLY HOA n/a n/a
2 1QJI Ki = 14 uM PKF C36 H52 N6 O9 P C[C@@H](C(....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1QJJ - PRO LEU GLY HOA n/a n/a
2 1QJI Ki = 14 uM PKF C36 H52 N6 O9 P C[C@@H](C(....
3 6BTO - E8P C24 H33 N3 O6 CCCCC[C@H]....
4 6BSM ic50 = 160 nM E7D C20 H29 N3 O6 CCCCC[C@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PKF; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 PKF 1 1
2 PRO PHQ PHE 0.482456 0.728571
3 MAA LYS PRO PHE 0.410448 0.728571
4 GLY SER ASP PRO PHE LYS 0.407143 0.716216
5 LEU SER SER PRO VAL THR LYS SER PHE 0.406452 0.710526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QJI; Ligand: PKF; Similar sites found with APoc: 65
This union binding pocket(no: 1) in the query (biounit: 1qji.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZEI CRS None
2 1YP1 LYS ASN LEU None
3 1G27 BB1 2.38095
4 4B52 RDF 3
5 1Y9G FRU 3
6 4KX8 L2O VAL VAL ASP 3
7 3ZVS MLI 3.125
8 4DR9 BB2 3.125
9 4AR8 IP8 GLY PRO ALA 3.5
10 3R6K FUC GAL GLA 3.5
11 3GM5 CIT 3.77358
12 1S17 GNR 3.88889
13 2XQ0 BES 4
14 1FBL HTA 4
15 2J83 BAT 4
16 1IWE IMP 4
17 3C88 ARG ARG GLY CYS NH2 4
18 3WV1 WHH 4.09357
19 4WZV E40 4.375
20 1Y79 LYS TRP 4.5
21 3HBV ALA LYS ALA SER GLN ALA ALA 4.5
22 4TMN 0PK 4.5
23 2QG6 NMN 4.52261
24 2FV5 541 5
25 4DD8 BAT 5
26 1BKC INN 5
27 3DWB RDF 5
28 4WKI 3PW 5
29 1RM8 BAT 5.32544
30 2TCL RO4 5.32544
31 5ZI7 GLU 5.5
32 2W14 WR2 5.5
33 1R55 097 5.5
34 4DV8 0LX 5.5
35 1HFS L04 5.625
36 3D3X ARG ILE MET GLU NH2 6
37 2ZXG S23 6
38 3DRW AMP 6.5
39 2YNC YNC 6.5
40 5O7E 9NB 7
41 3N29 NSD 7
42 4ZW3 4S9 7
43 5OD2 5ID 7
44 1Q3A NGH 7.27273
45 5L44 K26 7.5
46 2YB9 HA0 7.5
47 3Q3H UDP 7.5
48 4CA5 3EF 8
49 1MMQ RRS 8.82353
50 3Q2H QHF 9
51 3M6P BB2 9.32642
52 5H0U HIS HIS HIS HIS HIS HIS 9.41177
53 4IN9 SER TRP PHE PRO 9.63855
54 1ZVX FIN 9.81595
55 3AHO 3A2 10
56 3E3U NVC 10.5
57 1KAP GLY SER ASN SER 13.5
58 4BXK 1IU 13.5
59 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 13.5
60 4OHU 2TK 13.5
61 4OHU NAD 13.5
62 6FX2 FUC C4W NAG BMA MAN NAG GAL 13.9535
63 1ATL 0QI 16.5
64 1RL4 BRR 20.2128
65 2OBF F83 20.5
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