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 133 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 101 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 70 families.
1 6F3G - CJN C17 H27 N5 CC(C)n1ccc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CJN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CJN 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: CJN; Similar ligands found: 59
No: Ligand Similarity coefficient
1 6QX 0.9536
2 F1T 0.9292
3 6QY 0.9246
4 76P 0.9183
5 INI 0.9075
6 ECZ 0.9026
7 3WK 0.9024
8 35G 0.8998
9 IY5 0.8950
10 J45 0.8933
11 BJ4 0.8929
12 M3W 0.8925
13 3TI 0.8913
14 SGW 0.8910
15 5WW 0.8892
16 2ZI 0.8891
17 1UR 0.8887
18 VT3 0.8883
19 1UT 0.8877
20 E9L 0.8874
21 J5Z 0.8854
22 H2W 0.8819
23 CDJ 0.8818
24 CT7 0.8807
25 MRE 0.8801
26 W8L 0.8790
27 J90 0.8781
28 A64 0.8766
29 1V0 0.8750
30 40W 0.8750
31 1UZ 0.8743
32 JZ8 0.8741
33 JKN 0.8731
34 J43 0.8730
35 27F 0.8724
36 QDR 0.8718
37 AGI 0.8704
38 O9Z 0.8692
39 NU3 0.8688
40 KMP 0.8680
41 F36 0.8677
42 MQ1 0.8676
43 W2E 0.8673
44 GLA NPO 0.8672
45 O53 0.8670
46 8E3 0.8659
47 NAR 0.8643
48 31F 0.8641
49 NBZ GLA 0.8630
50 F08 0.8623
51 9C8 0.8609
52 O9T 0.8606
53 A63 0.8599
54 FD7 0.8598
55 P2C 0.8588
56 6JP 0.8582
57 SNP 0.8577
58 91F 0.8551
59 1V8 0.8526
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: 108
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 3VHE 42Q 26.7797
3 6FYL 3NG 29.4915
4 5VC5 96M 29.7578
5 4PNI KQQ 29.8305
6 1UNH IXM 30.1695
7 1UNH IXM 30.1695
8 5IZF 6J9 AZ1 DAR ACA DAR NH2 30.8475
9 2GU8 796 30.8475
10 2CSN CKI 31.1864
11 4CRL C1I 31.1864
12 5X8I SQZ 31.8644
13 5X8I SQZ 31.8644
14 3LXN MI1 32.2034
15 6A1G 9OL 32.5424
16 3ALN ANP 32.5424
17 3RWP ABQ 32.7338
18 3RWP ABQ 32.7338
19 4H3P ANP 32.8814
20 1U5R ATP 32.8814
21 4H3P ANP 32.8814
22 4H3Q ANP 32.8814
23 1U5R ATP 32.8814
24 1U5R ATP 32.8814
25 4QTB 38Z 33.2203
26 4QTB 38Z 33.2203
27 4FL3 ANP 33.2203
28 1PHK ATP 33.2203
29 5BVE 4VG 33.2203
30 6OVA N9G 33.5593
31 6LUB EUX 33.8983
32 3ZRM ZRM 33.8983
33 5EH0 5NW 34.0502
34 2BPM 529 34.2373
35 2BPM 529 34.2373
36 3GNI ATP 34.2373
37 2XMY CDK 34.2373
38 4BCM T7Z 34.5763
39 6GUE FB8 34.5763
40 5WO4 B7V 34.5763
41 4CFU 2WC 34.5763
42 4BCN T9N 34.5763
43 5WO4 B7V 34.5763
44 4CFU 2WC 34.5763
45 6SM8 LKT 34.5763
46 6GUE FB8 34.5763
47 2Y6O 1N1 35.0515
48 4NST ADP 35.2542
49 4NST ADP 35.2542
50 1V0O INR 35.7639
51 1V0O INR 35.7639
52 5EFQ ADP 35.9322
53 5EFQ ADP 35.9322
54 3E8N VRA 36.2712
55 3E8N VRA 36.2712
56 3E8N ATP 36.2712
57 3E8N ATP 36.2712
58 3SLS ANP 36.2712
59 3SLS ANP 36.2712
60 3SRV S19 36.8231
61 3SRV S19 36.8231
62 5U6C 7YS 37.2881
63 5U6C 7YS 37.2881
64 4F4P 0SB 37.3626
65 6GU6 1QK 38.3051
66 5HQ0 LZ9 38.3051
67 5USZ SKE 38.7543
68 3IOK 1P6 38.9831
69 5H2U 1N1 39.7004
70 5H2U 1N1 39.7004
71 5H2U 1N1 39.7004
72 4RFM 3P6 40.678
73 4CLI 5P8 41.0169
74 4ASE AV9 41.0169
75 4AG8 AXI 41.0169
76 5EOB 5QQ 41.0169
77 3EKK GS2 41.6949
78 3BU5 ATP 42.0339
79 6LVK EVC 42.3729
80 6LVK EVC 42.3729
81 4U0I 0LI 42.7119
82 3PLS ANP 42.7119
83 5QTZ QMY 43.0508
84 1BYG STU 43.1655
85 6NSP L0P 43.3898
86 6X3N ULV 43.5424
87 6X3N 5WE 43.5424
88 5JGA 6KC 43.7288
89 6I82 H6W 43.7288
90 6I82 H6W 43.7288
91 4E93 GUI 44.0678
92 4P5Z Q7M 44.0678
93 4AT3 LTI 44.0678
94 5NKB 8ZT 44.4068
95 4UXL 5P8 44.4068
96 2XVD AS6 44.4068
97 6KZD DZ6 44.7458
98 5MJA 7O3 44.7458
99 3VRY B43 45.4237
100 3VRY B43 45.4237
101 3SXS PP2 45.5224
102 1Y57 MPZ 45.7627
103 2OFV 242 45.7627
104 2H8H H8H 47.4576
105 4TWP AXI 47.9705
106 4TWP AXI 47.9705
107 2BDJ HET 48.7455
108 2HK5 1BM 49.2593
Pocket No.: 2; Query (leader) PDB : 6F3G; Ligand: CJN; Similar sites found with APoc: 28
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 ATP 36.2712
8 3E8N VRA 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 3IOK 1P6 38.9831
16 4CLI 5P8 41.0169
17 6NSP L0P 43.3898
18 6X3N ULV 43.5424
19 6X3N 5WE 43.5424
20 1JPA ANP 43.7288
21 4P5Z Q7M 44.0678
22 2XVD AS6 44.4068
23 4UXL 5P8 44.4068
24 5MJA 7O3 44.7458
25 3VRY B43 45.4237
26 3VRY B43 45.4237
27 4TWP AXI 47.9705
28 2HK5 1BM 49.2593
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