Receptor
PDB id Resolution Class Description Source Keywords
2TPI 2.1 Å EC: 3.4.21.4 ON THE DISORDERED ACTIVATION DOMAIN IN TRYPSINOGEN. CHEMICAL LABELLING AND LOW-TEMPERATURE CRYSTALLOGRAPHY BOS TAURUS COMPLEX (PROTEINASE/INHIBITOR) HYDROLASE/HYDROLASE INHIBITOR COMPLEX
Ref.: ON THE DISORDERED ACTIVATION DOMAIN IN TRYPSINOGEN. CHEMICAL LABELLING AND LOW-TEMPERATURE CRYSTALLOGRAPHY ACTA CRYSTALLOGR.,SECT.B V. 38 1462 1982
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ILE VAL Z:1016;
Valid;
none;
Kd = 49 uM
230.308 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2TPI 2.1 Å EC: 3.4.21.4 ON THE DISORDERED ACTIVATION DOMAIN IN TRYPSINOGEN. CHEMICAL LABELLING AND LOW-TEMPERATURE CRYSTALLOGRAPHY BOS TAURUS COMPLEX (PROTEINASE/INHIBITOR) HYDROLASE/HYDROLASE INHIBITOR COMPLEX
Ref.: ON THE DISORDERED ACTIVATION DOMAIN IN TRYPSINOGEN. CHEMICAL LABELLING AND LOW-TEMPERATURE CRYSTALLOGRAPHY ACTA CRYSTALLOGR.,SECT.B V. 38 1462 1982
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4TPI - VAL VAL n/a n/a
2 3TPI - ILE VAL n/a n/a
3 2TPI Kd = 49 uM ILE VAL 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 5 families.
1 4TPI - VAL VAL n/a n/a
2 3TPI - ILE VAL n/a n/a
3 2TPI Kd = 49 uM ILE VAL n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4TPI - VAL VAL n/a n/a
2 3TPI - ILE VAL n/a n/a
3 2TPI Kd = 49 uM ILE VAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ILE VAL; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 ILE VAL 1 1
2 VAL VAL 0.648649 0.846154
3 MET VAL GLY GLY VAL VAL ILE ALA 0.609756 0.961538
4 ILE ALA GLY 0.510204 0.714286
5 ALA ILE ALA VAL 0.5 0.83871
6 GLU VAL 0.468085 0.75
7 GLN ILE ILE 0.44898 0.806452
8 ILE LEU SER ALA LEU VAL GLY ILE VAL 0.414634 0.619048
9 SER PRO SER ILE 0.407407 0.6
10 ILE GLU ILE 0.40678 0.714286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2TPI; Ligand: ILE VAL; Similar sites found: 72
This union binding pocket(no: 1) in the query (biounit: 2tpi.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5JKG 6LF 0.009214 0.42066 1.31004
2 5XDT MB3 0.0173 0.40449 2.18341
3 5N87 N66 0.02007 0.40254 2.18341
4 1PVS 7HP 0.01394 0.41471 2.62009
5 2YAK OSV 0.007128 0.41754 3.05677
6 4Q3F TLA 0.03288 0.40209 3.4188
7 2G30 ALA ALA PHE 0.0001712 0.46946 3.44828
8 4WHZ 3NL 0.005628 0.43964 3.44828
9 3LGS ADE 0.002854 0.44892 3.49345
10 4JWH SAH 0.01001 0.40514 3.49345
11 3TAY MN0 0.006782 0.41576 3.68098
12 4Q4K FMN 0.009659 0.40731 3.93013
13 3ZJX BOG 0.006879 0.43065 4.36681
14 3KYF 5GP 5GP 0.006951 0.41755 4.36681
15 1DZK PRZ 0.01068 0.40068 4.4586
16 1KGI T4A 0.008637 0.40648 4.72441
17 2QHV OC9 0.006334 0.42411 4.7619
18 4X6F 3XU 0.02733 0.40016 4.7619
19 3G08 FEE 0.0366 0.40438 5.05051
20 2I0D MUT 0.02252 0.42081 5.17241
21 3G5D 1N1 0.02077 0.41663 5.17241
22 4B0T ADP 0.008048 0.40942 5.17241
23 4R38 RBF 0.0073 0.40466 5.17241
24 1U6R ADP 0.003734 0.41357 5.67686
25 1VRP ADP 0.002765 0.4084 6.11354
26 3B6R ADP 0.003915 0.41654 6.89655
27 2XMY CDK 0.03273 0.41198 6.89655
28 4KBA 1QM 0.01205 0.41032 6.89655
29 5HCY 60D 0.02946 0.40129 6.89655
30 5H2U 1N1 0.00537 0.40101 6.9869
31 5MRH Q9Z 0.001785 0.45119 7.86026
32 4L50 D8X 0.00856 0.40903 8.29694
33 3GC8 B45 0.001758 0.40364 8.29694
34 4I54 1C1 0.01666 0.40176 8.62069
35 5UIU 8CG 0.0159 0.40145 8.62069
36 3E7S AT2 0.008735 0.4273 8.73362
37 4BCN T9N 0.008829 0.4084 9.60699
38 1M15 ARG 0.009812 0.41605 10.0437
39 1M15 ADP 0.009812 0.41605 10.0437
40 3KRR DQX 0.02601 0.41642 10.3448
41 4BG4 ADP 0.003741 0.41353 10.3448
42 5VC5 96M 0.008863 0.41045 10.3448
43 2XVD AS6 0.009718 0.41 10.3448
44 2QLU ADE 0.02444 0.40151 10.3448
45 4CQE CQE 0.01335 0.41304 10.4803
46 1A5V Y3 0.01353 0.41506 12.0253
47 4ITH RCM 0.00426 0.41685 12.069
48 2Y6Q I7T 0.0232 0.41049 12.069
49 3GDN HBX 0.02853 0.40907 12.069
50 1RZU ADP 0.008865 0.41247 12.6638
51 1RYD GLC 0.0007389 0.48085 13.7931
52 2VVL FAD 0.0266 0.40256 13.7931
53 2VVM FAD 0.02994 0.40007 13.7931
54 1VJY 460 0.002754 0.43928 15.5172
55 2YIP YIO 0.007331 0.42516 15.5172
56 5EW9 5VC 0.03918 0.42251 15.5172
57 3SXF BK5 0.01702 0.40482 15.5172
58 3TTZ 07N 0.002613 0.40361 15.5172
59 3NW7 LGV 0.03296 0.40061 15.5172
60 3JQ3 ADP 0.001926 0.40272 17.2414
61 1REQ DCA 0.03161 0.40066 18.7773
62 5DQ8 FLF 0.01211 0.40819 18.9655
63 5LRT ADP 0.003617 0.42512 19.6507
64 3LJU IP9 0.02965 0.40765 20.6897
65 5L9O GOP 0.009285 0.40178 21.3974
66 3AD8 FAD 0.02414 0.42106 24.1379
67 3AD8 PYC 0.02414 0.42106 24.1379
68 3H0L ADP 0.0004697 0.41506 24.1379
69 5LXT GTP 0.04397 0.40937 25.8621
70 1I1Q TRP 0.01009 0.41413 31.0345
71 4LOO SB4 0.0059 0.40489 34.4828
72 5HW4 SAM 0.002676 0.40037 36.2069
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