-->
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...
View in 3D viewer
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 with APoc: 117
This union binding pocket(no: 1) in the query (biounit: 1bkc.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3KO0 TFP None
2 2ZL4 ALA ALA ALA ALA None
3 6BOC EU7 None
4 6C8X BVR None
5 5Z3I ADE 0.78125
6 2QES ADE 0.78125
7 3AQT RCO 1.22449
8 4DV8 0LX 1.5625
9 4B52 RDF 1.95312
10 3KU0 ADE 1.99203
11 3E3U NVC 2.03046
12 5O7E 9NB 2.34375
13 4BXK 1IU 2.34375
14 1ZED PNP 2.34375
15 6F97 FAD 2.34375
16 3AHO 3A2 2.73438
17 3HBV ALA LYS ALA SER GLN ALA ALA 3.125
18 2JLD AG1 3.125
19 3A3B RBF 3.15789
20 3A3B FMN 3.15789
21 5JF2 SF7 3.43137
22 1II5 GLU 3.43348
23 4EOX 0S5 3.44828
24 4AR8 IP8 GLY PRO ALA 3.51562
25 4QMN DB8 3.51562
26 1J1R ADE 3.51562
27 3LE7 ADE 3.51562
28 1M2T ADE 3.54331
29 3M6P BB2 3.62694
30 3G6N MET ALA SER 3.66492
31 4ZW3 4S9 3.90625
32 4CA5 3EF 3.90625
33 3C88 ARG ARG GLY CYS NH2 3.90625
34 5CX8 TG6 3.90625
35 2XQ0 BES 4.29688
36 4WHZ 3NL 4.29688
37 1MRH FMC 4.29688
38 2J8C U10 4.29688
39 6BTN E8M 4.45545
40 6BTQ E8S 4.45545
41 3UWB BB2 4.54545
42 4QHP 32Q 4.6875
43 2XK9 XK9 4.6875
44 1B7H LYS NLE LYS 4.6875
45 2OKL BB2 4.86486
46 1QJI PKF 5
47 2ZXG S23 5.07812
48 4TMN 0PK 5.07812
49 2NV2 GLN 5.07812
50 2BPM 529 5.07812
51 5A3Y VAL LYS 5.07812
52 4MRP GSH 5.07812
53 2OUA AES 5.31915
54 3GDH SAH 5.39419
55 1KAP GLY SER ASN SER 5.46875
56 6EQS BV8 5.46875
57 4GNC ASO 5.46875
58 4WZV E40 5.625
59 5MTE BB2 5.83942
60 3FC2 IBI 5.97015
61 4JE7 BB2 6.09137
62 4C2G ALA ALA ALA ALA 6.25
63 3O01 DXC 6.25
64 3LAD FAD 6.25
65 3G5K BB2 6.55738
66 4DR9 BB2 6.77083
67 2RC8 DSN 7.03125
68 1FBL HTA 7.42188
69 2XVD AS6 7.42188
70 4KQI RBZ 7.42188
71 3ZVS MLI 7.5
72 5A0R ACE GLU VAL ASN PRO 7.57576
73 2TCL RO4 7.69231
74 2J83 BAT 7.8125
75 5ZI7 GLU 7.8125
76 5L44 K26 7.8125
77 1ZVX FIN 7.97546
78 4KX8 L2O VAL VAL ASP 8.20312
79 5H0U HIS HIS HIS HIS HIS HIS 8.23529
80 1RM8 BAT 8.28402
81 2V57 PRL 8.42105
82 1Q3A NGH 8.48485
83 3D3X ARG ILE MET GLU NH2 8.59375
84 5NM7 GLY 8.64662
85 1HFS L04 8.75
86 1Q1Y BB2 8.90052
87 4GKV NAD 8.98438
88 1SIV PSI 9.09091
89 1Y79 LYS TRP 9.76562
90 5HCY 60D 9.76562
91 3WV1 WHH 10.5263
92 5WO4 B7V 10.5469
93 1WS1 BB2 10.8974
94 2YB9 HA0 10.9375
95 3DWB RDF 10.9375
96 1S17 GNR 11.1111
97 2VJ8 HA2 11.3281
98 4GAA BES 11.3281
99 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 11.7188
100 3LXK MI1 12.8906
101 1LQY BB2 13.0435
102 1RL4 BRR 13.2812
103 5O3Q CMP 15
104 3KP6 SAL 15.2318
105 4IN9 SER TRP PHE PRO 16.2651
106 1MMQ RRS 16.4706
107 1G27 BB1 16.6667
108 2XYA 7L4 17.5824
109 1YP1 LYS ASN LEU 22.7723
110 1R55 097 24.2991
111 1KUK PCA LYS TRP 25.6158
112 2W14 WR2 35.6436
113 4AIG FLX 36.8159
114 3Q2H QHF 39.0625
115 4WKI 3PW 39.1489
116 1ATL 0QI 39.604
117 4DD8 BAT 42.7885
Pocket No.: 2; Query (leader) PDB : 1BKC; Ligand: INN; Similar sites found with APoc: 14
This union binding pocket(no: 2) in the query (biounit: 1bkc.bio4) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
2 6BND OPE 2.34375
3 1JS8 MAN MAN BMA 2.73438
4 2BHW NEX 3.44828
5 4C2C ALA ALA ALA 3.90625
6 4WOE 3S5 4.29688
7 1NU4 MLA 5.15464
8 6H3O FAD 5.46875
9 5UGW GSH 5.71429
10 3BP1 GUN 6.64062
11 3RV5 DXC 6.74157
12 4K90 MLA 8.59375
13 6GMN F4E 13.4615
14 5LWY OLB 24.3697
Pocket No.: 3; Query (leader) PDB : 1BKC; Ligand: INN; Similar sites found with APoc: 3
This union binding pocket(no: 3) in the query (biounit: 1bkc.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1SQL GUN 2.73973
2 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 3.94737
3 1VJY 460 6.64062
Pocket No.: 4; Query (leader) PDB : 1BKC; Ligand: INN; Similar sites found with APoc: 6
This union binding pocket(no: 4) in the query (biounit: 1bkc.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3LZW NAP 3.125
2 1USI PHE 3.125
3 2RCA GLY 3.125
4 3B9Z CO2 3.125
5 5X2N ALA 6.91244
6 3NZW BOC TY5 ALA RE0 ABN 16.7969
APoc FAQ
Feedback