Receptor
PDB id Resolution Class Description Source Keywords
1BKC 2 Å EC: 3.4.24.86 CATALYTIC DOMAIN OF TNF-ALPHA CONVERTING ENZYME (TACE) HOMO SAPIENS ZN-ENDOPEPTIDASE HYDROLASE TNF-ALPHA
Ref.: CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN NECROSIS FACTOR-ALPHA-CONVERTING ENZYME. PROC.NATL.ACAD.SCI.USA V. 95 3408 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
INN A:2;
C:2;
E:2;
I:2;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
415.528 C19 H37 N5 O5 CC(C)...
ZN A:1;
C:1;
E:1;
I:1;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1BKC 2 Å EC: 3.4.24.86 CATALYTIC DOMAIN OF TNF-ALPHA CONVERTING ENZYME (TACE) HOMO SAPIENS ZN-ENDOPEPTIDASE HYDROLASE TNF-ALPHA
Ref.: CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN NECROSIS FACTOR-ALPHA-CONVERTING ENZYME. PROC.NATL.ACAD.SCI.USA V. 95 3408 1998
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1BKC - INN C19 H37 N5 O5 CC(C)C[C@H....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1BKC - INN C19 H37 N5 O5 CC(C)C[C@H....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1BKC - INN C19 H37 N5 O5 CC(C)C[C@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: INN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 INN 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1BKC; Ligand: INN; Similar sites found: 79
This union binding pocket(no: 1) in the query (biounit: 1bkc.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ZL4 ALA ALA ALA ALA 0.01198 0.40872 None
2 3KO0 TFP 0.0121 0.40848 None
3 2QES ADE 0.007242 0.4216 0.78125
4 4DV8 0LX 0.0000542 0.54107 1.5625
5 4B52 RDF 0.0004635 0.46334 1.95312
6 3KU0 ADE 0.002 0.44731 1.99203
7 3E3U NVC 0.000006389 0.53109 2.03046
8 4ARF IP8 GLY PRO ALA 0.00007869 0.50163 2.34375
9 3AHO 3A2 0.0003174 0.48851 2.73438
10 3HBV ALA LYS ALA SER GLN ALA ALA 0.0002131 0.47611 3.125
11 3A3B RBF 0.006357 0.41748 3.15789
12 3A3B FMN 0.007157 0.41499 3.15789
13 5JF2 SF7 0.0000368 0.46549 3.43137
14 3SVJ 4LI 0.00006112 0.51665 3.44828
15 4AR8 IP8 GLY PRO ALA 0.00006335 0.47846 3.51562
16 3LE7 ADE 0.01645 0.40306 3.51562
17 3M6P BB2 0.000007825 0.55109 3.62694
18 3G6N MET ALA SER 0.0008159 0.46664 3.66492
19 4ZW3 4S9 0.00009319 0.52931 3.90625
20 5CX8 TG6 0.01058 0.41383 3.90625
21 1N4W FAD 0.04978 0.40058 3.90625
22 2XQ0 BES 0.00003094 0.49501 4.29688
23 1MRH FMC 0.01243 0.40791 4.29688
24 3UWB BB2 0.0001097 0.428 4.54545
25 4QHP 32Q 0.001603 0.44921 4.6875
26 2XK9 XK9 0.03021 0.40359 4.6875
27 1B7H LYS NLE LYS 0.03047 0.40235 4.6875
28 2OKL BB2 0.00001985 0.4854 4.86486
29 1QJI PKF 0.0005873 0.4611 5
30 2NV2 GLN 0.0009547 0.42794 5.07812
31 5A3Y VAL LYS 0.009936 0.41606 5.07812
32 2ZXG S23 0.0001333 0.40645 5.07812
33 4MRP GSH 0.0241 0.4038 5.07812
34 2OUA AES 0.01298 0.41721 5.31915
35 1KAP GLY SER ASN SER 0.0002826 0.4705 5.46875
36 4WZV E40 0.00000009829 0.51304 5.625
37 4JE7 BB2 0.0002763 0.43102 6.09137
38 3LAD FAD 0.04703 0.40107 6.25
39 3G5K BB2 0.00002286 0.49474 6.55738
40 4DR9 BB2 0.000005661 0.52025 6.77083
41 1FBL HTA 0.000000001445 0.69645 7.42188
42 2XVD AS6 0.01947 0.40618 7.42188
43 3ZVS MLI 0.0000004173 0.44511 7.5
44 5A0R ACE GLU VAL ASN PRO 0.001112 0.46556 7.57576
45 2TCL RO4 0.000000001915 0.61617 7.69231
46 2J83 BAT 0.000003492 0.5731 7.8125
47 5L44 K26 0.002189 0.41169 7.8125
48 1ZVX FIN 0.00000002299 0.46321 7.97546
49 4GQL R47 0.00000006721 0.4446 8.1761
50 4KX8 L2O VAL VAL ASP 0.000469 0.47251 8.20312
51 3DBK RDF 0.0002016 0.43939 8.20312
52 1RM8 BAT 0.000000001539 0.75024 8.28402
53 2V57 PRL 0.002899 0.446 8.42105
54 1Q3A NGH 0.000002655 0.58044 8.48485
55 1HFS L04 0.00000003828 0.6943 8.75
56 1Q1Y BB2 0.00004828 0.49332 8.90052
57 1Y79 LYS TRP 0.0006894 0.43578 9.76562
58 3WV1 WHH 0.0000001104 0.41599 10.5263
59 1WS1 BB2 0.000004592 0.52306 10.8974
60 3DWB RDF 0.001769 0.43401 10.9375
61 1S17 GNR 0.00003617 0.46936 11.1111
62 4GAA BES 0.00002327 0.49598 11.3281
63 1LQY BB2 0.000006092 0.50523 13.0435
64 1RL4 BRR 0.00009114 0.5138 13.2812
65 3KP6 SAL 0.008413 0.42581 15.2318
66 4IN9 SER TRP PHE PRO 0.00000007208 0.55481 16.2651
67 1MMQ RRS 0.000000001411 0.65215 16.4706
68 1G27 BB1 0.00001153 0.48621 16.6667
69 2XYA 7L4 0.02016 0.40398 17.5824
70 1YP1 LYS ASN LEU 0.00000000102 0.67078 22.7723
71 1R55 097 0.00000000241 0.72708 24.2991
72 1KUK PCA LYS TRP 0.0000003249 0.60508 25.6158
73 2W14 WR2 0.0000000002657 0.72192 35.6436
74 4AIG FLX 0.000001153 0.58861 36.8159
75 3Q2H QHF 0.000000002761 0.62351 39.0625
76 4WKI 3PW 0.000000007289 0.68058 39.1489
77 1ATL 0QI 0.000000003811 0.71974 39.604
78 4DD8 BAT 0.0000000004631 0.67877 42.7885
79 3HY9 098 0.000000004359 0.70683 43.8914
Pocket No.: 2; Query (leader) PDB : 1BKC; Ligand: INN; Similar sites found: 7
This union binding pocket(no: 2) in the query (biounit: 1bkc.bio4) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1JS8 MAN MAN BMA 0.009995 0.42143 2.73438
2 4C2C ALA ALA ALA 0.004616 0.42683 3.90625
3 4WOE 3S5 0.02087 0.40037 4.29688
4 4TMN 0PK 0.0004457 0.40429 5.07812
5 1NU4 MLA 0.005481 0.41834 5.15464
6 5UGW GSH 0.04763 0.40392 5.71429
7 4K90 MLA 0.01368 0.41207 8.59375
Pocket No.: 3; Query (leader) PDB : 1BKC; Ligand: INN; Similar sites found: 2
This union binding pocket(no: 3) in the query (biounit: 1bkc.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.008831 0.41167 3.94737
2 3BP1 GUN 0.01939 0.40865 6.64062
Pocket No.: 4; Query (leader) PDB : 1BKC; Ligand: INN; Similar sites found: 3
This union binding pocket(no: 4) in the query (biounit: 1bkc.bio3) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3B9Z CO2 0.02593 0.40034 3.125
2 5X2N ALA 0.01853 0.40305 6.91244
3 3NZW BOC TY5 ALA RE0 ABN 0.01957 0.40051 16.7969
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