Receptor
PDB id Resolution Class Description Source Keywords
4ITH 2.25 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF RIP1 KINASE IN COMPLEX WITH NECROSTATIN HOMO SAPIENS ALPHA/BETA RIP1 KINASE NECROPTOSIS NECROSTATINS KINASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS OF RIP1 INHIBITION BY NECROSTATINS STRUCTURE V. 21 493 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IOD B:304;
B:302;
A:302;
A:303;
A:304;
A:301;
A:305;
B:305;
B:303;
B:301;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
126.904 I [I-]
NA B:306;
A:306;
Invalid;
Invalid;
none;
none;
submit data
22.99 Na [Na+]
RCM B:307;
A:307;
Valid;
Valid;
none;
none;
ic50 = 0.3169 uM
277.706 C13 H12 Cl N3 O2 CN1C(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ITH 2.25 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF RIP1 KINASE IN COMPLEX WITH NECROSTATIN HOMO SAPIENS ALPHA/BETA RIP1 KINASE NECROPTOSIS NECROSTATINS KINASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS OF RIP1 INHIBITION BY NECROSTATINS STRUCTURE V. 21 493 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 107 families.
1 5HX6 - 65U C21 H19 N3 O4 CN1c2ccccc....
2 4ITH ic50 = 0.3169 uM RCM C13 H12 Cl N3 O2 CN1C(=O)[C....
3 4ITJ ic50 = 0.3772 uM 1HX C15 H13 Cl F N3 O C[C@@H](c1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 82 families.
1 5HX6 - 65U C21 H19 N3 O4 CN1c2ccccc....
2 4ITH ic50 = 0.3169 uM RCM C13 H12 Cl N3 O2 CN1C(=O)[C....
3 4ITJ ic50 = 0.3772 uM 1HX C15 H13 Cl F N3 O C[C@@H](c1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 55 families.
1 5HX6 - 65U C21 H19 N3 O4 CN1c2ccccc....
2 4ITH ic50 = 0.3169 uM RCM C13 H12 Cl N3 O2 CN1C(=O)[C....
3 4ITJ ic50 = 0.3772 uM 1HX C15 H13 Cl F N3 O C[C@@H](c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RCM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 RCM 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ITH; Ligand: RCM; Similar sites found: 129
This union binding pocket(no: 1) in the query (biounit: 4ith.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SS4 GSH 0.001043 0.51222 None
2 2FKA BEF 0.01793 0.40708 None
3 4FFG 0U8 0.01068 0.43703 1.36054
4 4FFG LBS 0.02044 0.41124 1.36054
5 3JQ3 ADP 0.002617 0.44386 2.04082
6 4ANW O92 0.005833 0.41408 2.04082
7 4D04 NAP 0.02067 0.4141 2.38095
8 4D04 FAD 0.02067 0.4141 2.38095
9 5LIA 6XN 0.02214 0.41387 2.38095
10 1IA9 ANP 0.002294 0.42489 2.5
11 4N1T 2GD 0.01073 0.40369 2.51572
12 3E2M E2M 0.002301 0.40081 2.7027
13 2XXP DSL 0.01058 0.43043 2.72109
14 1S4M LUM 0.008568 0.40149 2.73038
15 5MX4 HPA 0.007854 0.43435 3.00429
16 1KGI T4A 0.0005316 0.44797 3.14961
17 2VDF OCT 0.0001548 0.50779 3.16206
18 5AIG VPR 0.01304 0.40978 3.2
19 4O9S 2RY 0.00307 0.4004 3.25581
20 4CJN QNZ 0.009724 0.42629 3.40136
21 2VHL GLP 0.02043 0.40419 3.40136
22 4JWX 1N4 0.02208 0.40669 3.57143
23 5MRH Q9Z 0.001339 0.46351 3.7415
24 1GPM AMP 0.007788 0.42917 3.7415
25 1UPR 4IP 0.01143 0.41619 4.06504
26 3HKW IX6 0.01127 0.43088 4.08163
27 3WGT QSC 0.01959 0.407 4.08163
28 1SQL GUN 0.02164 0.40492 4.10959
29 4FE2 AIR 0.01779 0.40317 4.31373
30 3T4L ZEA 0.001112 0.41451 4.44444
31 3ZJX BOG 0.002442 0.46277 4.49827
32 3ZNN 4WL 0.01954 0.41206 4.7619
33 3ZNN FAD 0.01954 0.41206 4.7619
34 2RKV ZBA 0.01186 0.40621 4.7619
35 5N2D 8J8 0.008478 0.40017 4.86111
36 3W9K MYR 0.0006179 0.41588 5.03597
37 2G30 ALA ALA PHE 0.0000002116 0.72378 5.03876
38 3G08 FEE 0.02176 0.40709 5.05051
39 1M15 ADP 0.009448 0.4073 5.10204
40 1M15 ARG 0.009448 0.4073 5.10204
41 2XG5 EC5 0.001396 0.45815 5.20231
42 2XG5 EC2 0.001396 0.45815 5.20231
43 3D91 REM 0.02821 0.40579 5.44218
44 3OV6 MK0 0.00876 0.4051 5.44218
45 4BVA T3 0.01456 0.40425 5.67164
46 5DXT 5H5 0.003875 0.40082 5.78231
47 2DRC MTX 0.04808 0.42146 6.28931
48 1GT4 UNA 0.00117 0.408 6.28931
49 3B6C SDN 0.02058 0.40828 6.41026
50 4XMF HSM 0.003132 0.44174 6.52174
51 2GJ5 VD3 0.009607 0.4103 6.79012
52 1SN0 T44 0.01304 0.40582 6.92308
53 4IPH 1FJ 0.004987 0.40855 7.31707
54 3QH2 3NM 0.009977 0.42452 7.69231
55 4BG4 ADP 0.002454 0.4275 7.82313
56 4GK9 MAN BMA MAN MAN MAN 0.02069 0.41498 7.8853
57 3E85 BSU 0.004738 0.42615 8.22785
58 2GC0 PAN 0.003643 0.41987 8.51064
59 5DQ8 FLF 0.0005856 0.45616 8.75
60 4B7X NAP 0.01309 0.40104 8.84354
61 5C5H 4YB 0.006729 0.406 9.18367
62 2OVD DAO 0.02571 0.40599 9.34066
63 3L9R L9R 0.01123 0.40399 10.2041
64 2QHV OC9 0.01206 0.41572 10.9524
65 2TPI ILE VAL 0.00426 0.41685 12.069
66 1BHX ASP PHE GLU GLU ILE 0.0006642 0.47289 13.6054
67 5EFC GTP 0.005894 0.43721 17.2414
68 5A89 FMN 0.01739 0.40358 17.9487
69 5A89 ADP 0.01739 0.40358 17.9487
70 4WHZ 3NL 0.0007399 0.4698 19.7279
71 4YZC STU 0.00001237 0.53723 24.8299
72 3VHE 42Q 0.000003361 0.4781 25.8503
73 4CRL C1I 0.0000784 0.49727 28.5714
74 5EKO N17 0.0009062 0.43636 33.3333
75 3IGO ANP 0.002289 0.41765 34.0136
76 2WEI VGG 0.0002468 0.42528 34.8432
77 5BVE 4VG 0.0001472 0.5125 35.034
78 4BKJ STI 0.00001716 0.513 35.3741
79 4LOO SB4 0.0001107 0.45389 35.7143
80 1OUK 084 0.000007539 0.59915 36.0544
81 3SXF BK5 0.0002057 0.4804 36.3946
82 5EOB 5QQ 0.00002887 0.53969 36.7347
83 3C1X CKK 0.00009052 0.47614 36.7347
84 3GC8 B45 0.001182 0.42962 36.7347
85 5HES 032 0.0001554 0.46635 37.0748
86 5BYZ 4WE 0.007278 0.4086 37.0748
87 4P5Z Q7M 0.000003772 0.56167 37.415
88 2GU8 796 0.006484 0.43163 37.415
89 1RE8 BD2 0.01639 0.40651 37.415
90 3E7O 35F 0.000002251 0.56289 38.0952
91 4CLI 5P8 0.0007273 0.46597 38.0952
92 5MJA 7O3 0.0005492 0.4134 38.0952
93 5VC5 96M 0.001529 0.43359 38.4083
94 5JKG 6LF 0.00000257 0.56907 39.1156
95 4KBA 1QM 0.0001451 0.4292 39.1156
96 1U5R ATP 0.01012 0.40011 39.7959
97 1VJY 460 0.00009855 0.49136 40.1361
98 2OO8 RAJ 0.0001341 0.46903 40.1361
99 2XMY CDK 0.000001423 0.61014 40.4762
100 2ZV2 609 0.007741 0.42087 40.8163
101 3KRR DQX 0.0000009662 0.61703 41.8367
102 4QMN DB8 0.004572 0.42239 42.517
103 2X2M X2M 0.002127 0.41898 42.8571
104 2Y6O 1N1 0.003093 0.41219 42.9553
105 4ASE AV9 0.000001392 0.56378 43.1973
106 5JGA 6KC 0.00001196 0.53128 43.1973
107 4AG8 AXI 0.0000001974 0.48212 43.1973
108 2XVD AS6 0.0005305 0.45492 43.1973
109 5UR1 YY9 0.000009319 0.55004 43.8776
110 1OPK P16 0.000001308 0.48509 44.2177
111 3PP0 03Q 0.000008942 0.48219 44.5578
112 4U0I 0LI 0.0000003083 0.59845 44.898
113 2H8H H8H 0.001269 0.41409 44.898
114 5HCY 60D 0.00002423 0.53267 45.2381
115 4YMJ 4EJ 0.02677 0.40516 45.2381
116 4GJ3 0XP 0.005338 0.41447 45.5782
117 3G5D 1N1 0.000001872 0.59584 46.5035
118 5TO8 7FM 0.001185 0.45194 46.8085
119 5H2U 1N1 0.0002839 0.43654 47.191
120 5JFS 6K0 0.00001462 0.53846 47.2789
121 5KMJ 6UF 0.0000361 0.47649 47.619
122 3VRY B43 0.00009448 0.45246 47.9592
123 4AT3 LTI 0.0001818 0.42247 47.9592
124 3SXS PP2 0.001632 0.41848 48.5075
125 3NW7 LGV 0.0003557 0.48222 48.6395
126 5FBN 5WF 0.003091 0.42868 48.7085
127 4CSV STI 0.00005199 0.4884 49.0909
128 4TWP AXI 0.0000005515 0.60834 49.4465
129 4F4P 0SB 0.000001874 0.59922 49.4506
Pocket No.: 2; Query (leader) PDB : 4ITH; Ligand: RCM; Similar sites found: 28
This union binding pocket(no: 2) in the query (biounit: 4ith.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4JWH SAH 0.008992 0.40071 2.04082
2 3GLC R5P 0.01323 0.40382 2.38095
3 5TH5 MET 0.02588 0.40148 3.04183
4 2Z5Y HRM 0.0184 0.4048 3.40136
5 2A92 NAI 0.01203 0.40445 3.40136
6 4PAB THG 0.00283 0.40055 3.40136
7 4DSU BZI 0.0000287 0.40463 3.7037
8 2FY3 CHT 0.0149 0.40027 4.08163
9 4XIZ LPP 0.007489 0.41367 4.28571
10 3TAY MN0 0.006189 0.41074 4.29448
11 4YV5 SVR 0.04485 0.41892 4.91803
12 4QXR 1YE 0.01534 0.40194 5.31915
13 4X6F 3XU 0.008531 0.41776 5.33808
14 4P8K 38C 0.04104 0.40047 5.44218
15 4P8K FAD 0.03986 0.40047 5.44218
16 4MNS 2AX 0.01956 0.40822 6.91824
17 1DZK PRZ 0.0007688 0.45243 8.28025
18 2AG4 LP3 0.02849 0.40882 8.53659
19 2AG4 OLA 0.03054 0.40413 8.53659
20 5X8G S0N 0.02467 0.405 10.2041
21 3KA2 2NC 0.02903 0.40165 13.3005
22 4R38 RBF 0.004603 0.40645 15
23 3GGO NAI 0.02261 0.40195 15.9864
24 3GGO ENO 0.02261 0.40195 15.9864
25 5D48 L96 0.004173 0.41673 17.1053
26 4RJD TFP 0.0263 0.40196 21.2121
27 4XH0 ADP 0.02656 0.40305 36.7347
28 5N87 N66 0.01632 0.40073 43.1973
Feedback