Receptor
PDB id Resolution Class Description Source Keywords
6F3G 2.37 Å EC: 2.7.11.1 IRAK4 IN COMPLEX WITH INHIBITOR HOMO SAPIENS IRAK4 KINASE INHIBITOR CANCER SIGNALING PROTEIN
Ref.: OPTIMIZATION OF PERMEABILITY IN A SERIES OF PYRROLO INHIBITORS OF IRAK4. BIOORG. MED. CHEM. V. 26 913 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CJN A:501;
B:502;
Valid;
Valid;
none;
none;
submit data
301.43 C17 H27 N5 CC(C)...
SO4 B:501;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6F3G 2.37 Å EC: 2.7.11.1 IRAK4 IN COMPLEX WITH INHIBITOR HOMO SAPIENS IRAK4 KINASE INHIBITOR CANCER SIGNALING PROTEIN
Ref.: OPTIMIZATION OF PERMEABILITY IN A SERIES OF PYRROLO INHIBITORS OF IRAK4. BIOORG. MED. CHEM. V. 26 913 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 125 families.
1 6F3G - CJN C17 H27 N5 CC(C)n1ccc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 95 families.
1 6F3G - CJN C17 H27 N5 CC(C)n1ccc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 63 families.
1 6F3G - CJN C17 H27 N5 CC(C)n1ccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CJN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CJN 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6F3G; Ligand: CJN; Similar sites found with APoc: 106
This union binding pocket(no: 1) in the query (biounit: 6f3g.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2WU6 DKI 17.9661
2 4O1P ANP 21.0169
3 4O1P ANP 21.0169
4 4O1P ANP 21.0169
5 4O1P ANP 21.0169
6 3VHE 42Q 26.7797
7 6F1W CG5 27.7966
8 6FYL 3NG 29.4915
9 5VC5 96M 29.7578
10 4PNI KQQ 29.8305
11 1UNH IXM 30.1695
12 1UNH IXM 30.1695
13 2GU8 796 30.8475
14 2CSN CKI 31.1864
15 4CRL C1I 31.1864
16 5X8I SQZ 31.8644
17 5X8I SQZ 31.8644
18 3LXN MI1 32.2034
19 6A1G 9OL 32.5424
20 3ALN ANP 32.5424
21 4H3P ANP 32.8814
22 1U5R ATP 32.8814
23 4H3P ANP 32.8814
24 4H3Q ANP 32.8814
25 1U5R ATP 32.8814
26 1U5R ATP 32.8814
27 4QTB 38Z 33.2203
28 4QTB 38Z 33.2203
29 4FL3 ANP 33.2203
30 5BVE 4VG 33.2203
31 5HCY 60D 33.5593
32 3ZRM ZRM 33.8983
33 2BPM 529 34.2373
34 2BPM 529 34.2373
35 3GNI ATP 34.2373
36 2XMY CDK 34.2373
37 4BCM T7Z 34.5763
38 6GUE FB8 34.5763
39 5WO4 B7V 34.5763
40 4CFU 2WC 34.5763
41 4BCN T9N 34.5763
42 5WO4 B7V 34.5763
43 4CFU 2WC 34.5763
44 6GUE FB8 34.5763
45 2Y6O 1N1 35.0515
46 4NST ADP 35.2542
47 4NST ADP 35.2542
48 6C7Y ADP 35.6643
49 1V0O INR 35.7639
50 1V0O INR 35.7639
51 5EFQ ADP 35.9322
52 5EFQ ADP 35.9322
53 3E8N VRA 36.2712
54 3E8N ATP 36.2712
55 3E8N ATP 36.2712
56 3E8N VRA 36.2712
57 3SLS ANP 36.2712
58 3SLS ANP 36.2712
59 3SRV S19 36.8231
60 3SRV S19 36.8231
61 5U6C 7YS 37.2881
62 5U6C 7YS 37.2881
63 4F4P 0SB 37.3626
64 6GU6 1QK 38.3051
65 5HQ0 LZ9 38.3051
66 5USZ SKE 38.7543
67 5H2U 1N1 39.7004
68 5H2U 1N1 39.7004
69 5H2U 1N1 39.7004
70 4RFM 3P6 40.678
71 4CLI 5P8 41.0169
72 4ASE AV9 41.0169
73 4AG8 AXI 41.0169
74 5EOB 5QQ 41.0169
75 3EKK GS2 41.6949
76 3BU5 ATP 42.0339
77 5WNL STU 42.7119
78 5WNL STU 42.7119
79 4U0I 0LI 42.7119
80 3PLS ANP 42.7119
81 1VJY 460 43.0508
82 1BYG STU 43.1655
83 6NSP L0P 43.3898
84 5FBN 5WF 43.5424
85 5JGA 6KC 43.7288
86 4E93 GUI 44.0678
87 4P5Z Q7M 44.0678
88 2X2M X2M 44.0678
89 2X2M X2M 44.0678
90 4AT3 LTI 44.0678
91 5NKB 8ZT 44.4068
92 4UXL 5P8 44.4068
93 2XVD AS6 44.4068
94 6KZD DZ6 44.7458
95 5MJA 7O3 44.7458
96 3VRY B43 45.4237
97 3VRY B43 45.4237
98 3SXS PP2 45.5224
99 1Y57 MPZ 45.7627
100 2OFV 242 45.7627
101 3G5D 1N1 46.1538
102 3G5D 1N1 46.1538
103 2H8H H8H 47.4576
104 4TWP AXI 47.9705
105 4TWP AXI 47.9705
106 2HK5 1BM 49.2593
Pocket No.: 2; Query (leader) PDB : 6F3G; Ligand: CJN; Similar sites found with APoc: 29
This union binding pocket(no: 2) in the query (biounit: 6f3g.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3VHE 42Q 26.7797
2 5VC5 96M 29.7578
3 4QTB 38Z 33.2203
4 2BPM 529 34.2373
5 2BPM 529 34.2373
6 4BCM T7Z 34.5763
7 3E8N VRA 36.2712
8 3E8N ATP 36.2712
9 3SLS ANP 36.2712
10 3SRV S19 36.8231
11 5U6C 7YS 37.2881
12 5U6C 7YS 37.2881
13 4F4P 0SB 37.3626
14 6GU6 1QK 38.3051
15 4CLI 5P8 41.0169
16 5WNL STU 42.7119
17 6NSP L0P 43.3898
18 5FBN 5WF 43.5424
19 1JPA ANP 43.7288
20 4P5Z Q7M 44.0678
21 2X2M X2M 44.0678
22 2X2M X2M 44.0678
23 2XVD AS6 44.4068
24 4UXL 5P8 44.4068
25 5MJA 7O3 44.7458
26 3VRY B43 45.4237
27 3VRY B43 45.4237
28 4TWP AXI 47.9705
29 2HK5 1BM 49.2593
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