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 (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(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PKF; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PKF 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QJI; Ligand: PKF; Similar sites found: 41
This union binding pocket(no: 1) in the query (biounit: 1qji.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1YP1 LYS ASN LEU 0.006111 0.42775 None
2 4B52 RDF 0.001941 0.42155 3
3 1Y9G FRU 0.01377 0.40997 3
4 4KX8 L2O VAL VAL ASP 0.006858 0.40949 3
5 3ZVS MLI 0.0001329 0.54333 3.125
6 4DR9 BB2 0.006951 0.40717 3.125
7 4AR8 IP8 GLY PRO ALA 0.00377 0.41514 3.5
8 3GM5 CIT 0.02485 0.40106 3.77358
9 1FBL HTA 0.002699 0.40234 4
10 3WV1 WHH 0.0002705 0.50409 4.09357
11 4WZV E40 0.00003095 0.52435 4.375
12 3HBV ALA LYS ALA SER GLN ALA ALA 0.0001768 0.4853 4.5
13 1Y79 LYS TRP 0.0001481 0.44202 4.5
14 1BKC INN 0.0005873 0.4611 5
15 4WKI 3PW 0.004871 0.4184 5
16 4DD8 BAT 0.0004804 0.41751 5
17 3HY9 098 0.00556 0.41172 5
18 3DWB RDF 0.0027 0.40878 5
19 1RM8 BAT 0.0005142 0.48176 5.32544
20 2TCL RO4 0.0003575 0.43425 5.32544
21 2W14 WR2 0.001198 0.44183 5.5
22 1R55 097 0.007553 0.41829 5.5
23 4DV8 0LX 0.01128 0.41776 5.5
24 2ZXG S23 0.004385 0.42673 6
25 1GMN IDS SGN IDS SGN IDS 0.01997 0.40915 6.01093
26 2YNC YNC 0.02353 0.40341 6.5
27 3N29 NSD 0.006489 0.41845 7
28 4ZW3 4S9 0.01852 0.40739 7
29 1Q3A NGH 0.0004562 0.47791 7.27273
30 5L44 K26 0.0006288 0.44961 7.5
31 3DBK RDF 0.001796 0.41421 7.5
32 3Q3H UDP 0.01323 0.41085 7.5
33 1MMQ RRS 0.0008006 0.43566 8.82353
34 3Q2H QHF 0.0006569 0.4326 9
35 3M6P BB2 0.008565 0.40135 9.32642
36 4IN9 SER TRP PHE PRO 0.002458 0.45506 9.63855
37 3AHO 3A2 0.002244 0.4386 10
38 3E3U NVC 0.0064 0.4088 10.5
39 1KAP GLY SER ASN SER 0.0000006196 0.55844 13.5
40 1ATL 0QI 0.001651 0.44125 16.5
41 1RL4 BRR 0.0214 0.40027 20.2128
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