Receptor
PDB id Resolution Class Description Source Keywords
4E93 1.84 Å EC: 2.7.10.2 CRYSTAL STRUCTURE OF HUMAN FELINE SARCOMA VIRAL ONCOGENE HOM FES)IN COMPLEX WITH TAE684 HOMO SAPIENS V-FES FUJINAMI AVIAN SARCOMA VIRAL ONCOGENE FELINE SARCVIRUS ATP-BINDING KINASE NUCLEOTIDE-BINDING PHOSPHOPROTPROTO-ONCOGENE SH2 DOMAIN TRANSFERASE TYROSINE-PROTEIN KTRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: SMALL-MOLECULE INHIBITORS OF THE C-FES PROTEIN-TYRO KINASE. CHEM.BIOL. V. 19 529 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GUI A:901;
Valid;
none;
ic50 = 45.8 nM
614.202 C30 H40 Cl N7 O3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4E93 1.84 Å EC: 2.7.10.2 CRYSTAL STRUCTURE OF HUMAN FELINE SARCOMA VIRAL ONCOGENE HOM FES)IN COMPLEX WITH TAE684 HOMO SAPIENS V-FES FUJINAMI AVIAN SARCOMA VIRAL ONCOGENE FELINE SARCVIRUS ATP-BINDING KINASE NUCLEOTIDE-BINDING PHOSPHOPROTPROTO-ONCOGENE SH2 DOMAIN TRANSFERASE TYROSINE-PROTEIN KTRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: SMALL-MOLECULE INHIBITORS OF THE C-FES PROTEIN-TYRO KINASE. CHEM.BIOL. V. 19 529 2012
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 4E93 ic50 = 45.8 nM GUI C30 H40 Cl N7 O3 S CC(C)S(=O)....
2 3BKB - STU C28 H26 N4 O3 C[C@@]12[C....
3 3CD3 - STU C28 H26 N4 O3 C[C@@]12[C....
4 3CBL - STU C28 H26 N4 O3 C[C@@]12[C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4E93 ic50 = 45.8 nM GUI C30 H40 Cl N7 O3 S CC(C)S(=O)....
2 3BKB - STU C28 H26 N4 O3 C[C@@]12[C....
3 3CD3 - STU C28 H26 N4 O3 C[C@@]12[C....
4 3CBL - STU C28 H26 N4 O3 C[C@@]12[C....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4E93 ic50 = 45.8 nM GUI C30 H40 Cl N7 O3 S CC(C)S(=O)....
2 3BKB - STU C28 H26 N4 O3 C[C@@]12[C....
3 3CD3 - STU C28 H26 N4 O3 C[C@@]12[C....
4 3CBL - STU C28 H26 N4 O3 C[C@@]12[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GUI; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 GUI 1 1
2 6GY 0.733945 0.817073
3 BI9 0.504132 0.701149
4 4MK 0.484127 0.869048
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4E93; Ligand: GUI; Similar sites found: 292
This union binding pocket(no: 1) in the query (biounit: 4e93.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4FE2 ADP 0.03064 0.40002 1.56863
2 4PU5 ANP 0.000578 0.45398 1.59151
3 4UWH JXM 0.001782 0.4567 1.85676
4 2PUL ACP 0.000005236 0.57197 2.12202
5 3VPC ADP 0.000647 0.45574 2.12766
6 1W2D ADP 0.00009644 0.53048 2.26415
7 1W2D 4IP 0.0006249 0.43531 2.26415
8 3W0O HY0 0.00004912 0.45982 2.29226
9 3W0O ADP 0.00004912 0.45982 2.29226
10 2Q7D ANP 0.005711 0.40844 2.31214
11 3K3K A8S 0.009599 0.40764 2.36967
12 4AXD ANP 0.0001453 0.45715 2.38727
13 4CYI ATP 0.000042 0.42374 2.38727
14 4OCJ NDG 0.0004066 0.44016 2.65252
15 5EQY 5RA 0.00008254 0.4059 2.65252
16 4O4F IHP 0.0009803 0.4035 2.82258
17 4O4F ATP 0.0008208 0.40261 2.82258
18 3RGA LSB 0.0199 0.40253 2.82686
19 5I35 ANP 0.0000003692 0.47103 2.91777
20 3C8F MT2 0.03651 0.40242 3.26531
21 2F9W PAU 0.02567 0.41134 3.32103
22 1VBO MAN 0.02108 0.42421 3.3557
23 3ORQ ADP 0.003215 0.42881 3.44828
24 1S9D AFB 0.0113 0.42567 3.65854
25 5DMZ ADP 0.000004756 0.56717 3.83562
26 3TPV ADE 0.00721 0.41646 3.97878
27 3FW3 GLC 0.01664 0.41745 4.13534
28 1ZTH ADP 0.00000187 0.42688 4.26357
29 1ZP9 ATP 0.000007819 0.42266 4.26357
30 5W2I ADP 0.000272 0.41474 4.28016
31 5W2I I3P 0.000272 0.41474 4.28016
32 3LQV ADE 0.01064 0.42835 4.34783
33 4GYI ADP 0.000006693 0.58128 4.50928
34 3KAL ADP 0.001696 0.40624 4.50928
35 4WW7 AMP 0.000004743 0.46168 4.5977
36 3RE4 TO1 0.00001279 0.4056 4.65116
37 4ANW O92 0.0008871 0.4207 4.77454
38 5TT6 ATP 0.009754 0.40431 4.77454
39 4AVB CMP 0.01598 0.41415 5.1051
40 4ZS4 ATP 0.00001987 0.43672 5.21173
41 4DFU QUE 0.001804 0.47706 5.2795
42 4U98 ACP 0.0007294 0.47061 5.30504
43 2CFM AMP 0.002096 0.4628 5.30504
44 1IA9 ANP 0.0000587 0.51125 5.35714
45 1GSA ADP 0.00006249 0.43193 5.37975
46 2YY8 MTA 0.03026 0.40029 5.47264
47 3I0O ADP 0.0004773 0.49534 5.60472
48 1DZK PRZ 0.009616 0.41757 5.73248
49 5MY8 RXZ 0.000002815 0.48505 5.83554
50 2VPQ ANP 0.0005162 0.40156 5.83554
51 4OUC 5ID 0.0000005661 0.45946 5.88235
52 3X01 AMP 0.0001759 0.53302 6.1008
53 3UDZ ADP 0.00002029 0.42963 6.1008
54 2YW2 ATP 0.008479 0.41004 6.1008
55 4LH7 1X8 0.001897 0.47458 6.19195
56 4Q5H ANP 0.00009302 0.50741 6.89655
57 3T50 FMN 0.01309 0.40465 7.03125
58 5N53 8NB 0.04611 0.40215 7.17949
59 3TM0 ANP 0.001064 0.41776 7.22433
60 3TM0 B31 0.001158 0.41232 7.22433
61 3Q60 ATP 0.00001653 0.42314 8.08625
62 3ZJX BOG 0.008588 0.44188 8.3045
63 1ULE GLA GAL NAG 0.01054 0.44108 8.66667
64 4AZW ATP 0.0001006 0.41322 8.75332
65 3VPB ADP 0.000436 0.45169 8.92857
66 3HAV ATP 0.0001456 0.43198 9.0301
67 3AB4 THR 0.02767 0.40582 9.55056
68 1TQP ATP 0.000001994 0.55358 9.57447
69 5MW8 ATP 0.00003922 0.44107 10.0796
70 1RZ1 NAD 0.02479 0.40886 10.559
71 3PDT ADP 0.00008048 0.52172 10.9091
72 5C4L 4XR 0.0004438 0.42908 11.215
73 5C4L SIS 0.001295 0.41205 11.215
74 4OAV ACP 0.0000000748 0.48616 11.9363
75 2IO8 ADP 0.0006194 0.40228 12.2016
76 3OCP CMP 0.03151 0.40292 12.9496
77 2WU6 DKI 0.000000001194 0.69704 12.9973
78 5IQD RIO 0.0001447 0.45723 13.1148
79 5IQD GNP 0.0001419 0.45618 13.1148
80 2PYW ADP 0.00003402 0.43178 15.1194
81 5CKW ANP 0.00001409 0.40709 15.3846
82 1AUX AGS 0.000692 0.46706 16.0772
83 4O1P ANP 0.00000004439 0.50177 16.9761
84 4LRJ ANP 0.00005706 0.41187 17.1598
85 2PZI AXX 0.00006366 0.53293 18.3024
86 4F9C 0SX 0.000001792 0.45773 18.5596
87 5X8I SQZ 0.000000013 0.52117 18.7861
88 4IX4 ADP 0.00007319 0.42379 19.1429
89 2OVD DAO 0.02979 0.41447 19.2308
90 5M06 ADP 0.0000003063 0.45396 19.9275
91 3FHR P4O 0.000000342 0.61257 21.131
92 4Y8D 49J 0.00000003682 0.66488 22.6471
93 4G17 0VN 0.000003865 0.43179 23.0303
94 5LXC 7AA 0.000000006112 0.51078 23.0769
95 4L9I 8PR 0.00003514 0.41973 23.0769
96 2PVN P63 0.00000006204 0.59182 23.8636
97 3E7O 35F 0.00003469 0.47306 23.8889
98 4YLL 4E3 0.0000003776 0.50669 24.0997
99 4Y0X ADP 0.000002058 0.44495 24.2667
100 4IDT T28 0.00000001782 0.68864 24.7191
101 4QTB 38Z 0.00000002905 0.57094 24.9337
102 4CRL C1I 0.00000536 0.50501 24.9337
103 1CM8 ANP 0.00000005269 0.49279 25.0681
104 3PVW QRX 0.000002989 0.53574 25.1989
105 4JR7 GNP 0.00000001926 0.51627 25.1989
106 5UKL SIX 0.000019 0.46833 25.1989
107 2R5T ANP 0.0000003491 0.59817 25.2011
108 3C0G 3AM 0.0000003163 0.45447 25.3561
109 3GNI ATP 0.0000001045 0.62828 25.4642
110 2B9F ADP 0.00000003607 0.5089 25.4958
111 1OUK 084 0.0002158 0.494 25.6831
112 4H3P ANP 0.000000004224 0.53097 25.6906
113 4WB7 ATP 0.000003274 0.5165 25.7294
114 2B9J ADP 0.000000091 0.65517 25.779
115 2B9I ADP 0.00000007181 0.65146 25.779
116 2B9H ADP 0.00000002294 0.52198 25.779
117 3PE2 E1B 0.00000466 0.52408 25.816
118 4H3Q ANP 0.000000004393 0.56286 25.9669
119 4IJP 1EH 0.00000007142 0.51053 25.9777
120 4WNK 453 0.000002798 0.50552 25.9947
121 4NM5 ADP 0.0000004428 0.49801 25.9947
122 3V8S 0HD 0.0000005307 0.46349 25.9947
123 3OFM 4B0 0.0000004023 0.45576 26
124 5BVE 4VG 0.0000009091 0.56795 26.0388
125 4LOO SB4 0.0000036 0.4459 26.0388
126 3TTI KBI 0.000001197 0.5466 26.2599
127 4WHZ 3NL 0.00000448 0.52735 26.2599
128 2JLD AG1 0.000001176 0.52096 26.2599
129 2RIO ADP 0.00000002539 0.50335 26.2599
130 3DLS ADP 0.0000002348 0.47092 26.2687
131 5T8O 76Z 0.0000001163 0.62621 26.361
132 3ZRM ZRM 0.0000003835 0.47639 26.4151
133 4UAL 3FV 0.00000004041 0.50819 26.5252
134 4UX9 ANP 0.00000008625 0.63199 26.9231
135 5BYZ 4WE 0.000007498 0.49358 27.0115
136 5AWM ANP 0.00000002965 0.47312 27.0557
137 4IZY 1J2 0.000001072 0.58334 27.1003
138 4JDI ANP 0.00000008599 0.50835 27.1676
139 3TXO 07U 0.0000001784 0.47526 27.1955
140 3PTG 932 0.000002612 0.4313 27.2727
141 4XH0 ADP 0.0000006775 0.66501 27.321
142 4Y85 499 0.00000211 0.45366 27.4096
143 1O9U ADZ 0.00000005878 0.73444 27.7143
144 1RE8 BD2 0.00000002098 0.61565 27.7143
145 4WB6 ATP 0.0000001875 0.52977 27.7143
146 2QCS ANP 0.0000002414 0.52677 27.7143
147 3IDB ANP 0.00000007455 0.52384 27.7143
148 4FG8 ATP 0.000002362 0.4715 27.9365
149 3FHI ANP 0.0000002492 0.52557 28
150 3F7Z 34O 0.0000000828 0.49812 28
151 1PHK ATP 0.000000005371 0.53623 28.1879
152 5EKO N17 0.0002187 0.41052 28.3019
153 3IGO ANP 0.000005998 0.54434 28.382
154 3GC0 AMP 0.000001114 0.44614 28.5714
155 5VCV 1N1 0.000000004711 0.5663 28.6174
156 3MVH WFE 0.000001723 0.51168 28.655
157 3VHE 42Q 0.000003495 0.51882 28.6908
158 2GU8 796 0.00000005601 0.61062 28.7834
159 2F2U M77 0.0000002387 0.66236 28.9125
160 3GC8 B45 0.000002178 0.56351 28.9189
161 3E8N ATP 0.00000008462 0.59045 29.0323
162 4OTH DRN 0.000000209 0.50688 29.0323
163 3E8N VRA 0.0004538 0.47794 29.0323
164 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.00000005534 0.61215 29.2398
165 2JDR L20 0.00000005534 0.61215 29.2398
166 2YAB AMP 0.0000001684 0.49692 29.3629
167 3UIM ANP 0.00000004283 0.5071 29.4479
168 2F57 23D 0.00000002313 0.49582 29.653
169 4DC2 ADE 0.0000003029 0.40658 29.7082
170 2J7T 274 0.000005197 0.49465 29.8013
171 5GZ9 ANP 0.00000007315 0.524 29.8361
172 1Q8Y ADP 0.0000001097 0.50852 30.0268
173 1Q8Y ADE 0.000002627 0.42298 30.0268
174 5EFQ ADP 0.00000002053 0.51131 30.2594
175 4EUU BX7 0.000001485 0.50132 30.4075
176 3QCQ 3Q0 0.0000002462 0.61071 30.4487
177 3KN5 ANP 0.00000218 0.43886 30.4615
178 5LVP ATP 0.0000007345 0.44922 30.5466
179 2WEL K88 0.0000002178 0.4264 30.581
180 5JZJ AN2 0.000000009346 0.5122 30.6397
181 3SXF BK5 0.00002372 0.48249 30.7692
182 4BTK DTQ 0.000007343 0.44698 30.8605
183 4OH4 ANP 0.000000001719 0.72648 31.5315
184 5TA6 79D 0.00000005561 0.55344 31.5642
185 4YZC STU 0.0000008122 0.5411 31.565
186 4NST ADP 0.00000004121 0.5027 31.6239
187 5LPZ ADP 0.0000000008662 0.5474 31.6265
188 2X4Z X4Z 0.000000709 0.53973 31.7568
189 4KS7 X4Z 0.00000009394 0.61599 31.8493
190 5LI1 ANP 0.0000001126 0.51452 31.9209
191 1V0O INR 0.00000001339 0.67637 31.9444
192 2XK9 XK9 0.0000001176 0.57098 31.9876
193 1VJY 460 0.000000006563 0.61153 32.0132
194 5LI9 ACP 0.0000001053 0.63576 32.2857
195 5DRB 5FJ 0.000009689 0.51168 32.3024
196 4CFU 2WC 0.000000001585 0.74909 32.3432
197 3HZT J60 0.00001343 0.41414 32.3607
198 4BCQ TJF 0.00000005145 0.46928 32.5581
199 4BCM T7Z 0.0000001702 0.43756 32.5581
200 4N70 2HX 0.0000001581 0.58439 32.622
201 4BCN T9N 0.000000003714 0.74221 32.6667
202 1XJD STU 0.000000008091 0.5407 32.7536
203 3M2W L8I 0.00000003529 0.48843 32.7759
204 4G31 0WH 0.0001914 0.44698 32.7759
205 2XMY CDK 0.000004063 0.54462 32.8859
206 4USF 6UI 0.0000006226 0.50101 32.8947
207 5LMK 6ZK 0.0000005245 0.46053 32.9966
208 3ALN ANP 0.000000007846 0.67825 33.0275
209 3HMO STU 0.00000003452 0.67507 33.0409
210 1U5R ATP 0.000000002081 0.52645 33.046
211 5HQ0 LZ9 0.00000001274 0.53851 33.1126
212 3ORK AGS 0.000002069 0.49144 33.119
213 2BPM 529 0.00000000554 0.51789 33.3333
214 2V7O DRN 0.00000001678 0.47294 33.3333
215 4U44 3D9 0.00000001713 0.51937 33.4337
216 4AUA 4AU 0.00001054 0.43964 33.5505
217 4L3L 5FI 0.00000308 0.50401 33.5526
218 4NFN 2KC 0.00001108 0.55659 33.657
219 3FC2 IBI 0.0003308 0.46821 33.7313
220 2VZ6 FEF 0.0000002788 0.64951 33.8658
221 5IH9 6BF 0.000003012 0.51787 34.0299
222 4AU8 Z3R 0.0000003578 0.65347 34.1216
223 4BFM ANP 0.000000006401 0.54398 34.1317
224 3TKI S25 0.0000003938 0.57421 34.3653
225 3CY2 MB9 0.0000001786 0.51357 34.3949
226 2HY0 306 0.0000001047 0.67053 34.472
227 3O0G 3O0 0.00000003511 0.50398 34.589
228 1UNH IXM 0.000000004029 0.5037 34.589
229 4BHN BH9 0.00000001926 0.53367 34.7305
230 4QMN DB8 0.000001078 0.53469 35.1613
231 4X7Q 3YR 0.00000002688 0.67121 35.2564
232 2CSN CKI 0.00000004153 0.55182 35.3535
233 5LPB ADP 0.000000001037 0.50263 35.473
234 4KBA 1QM 0.000002697 0.53258 35.6495
235 5W4W 9WG 0.000001279 0.52172 35.6495
236 4I6H 1C8 0.0000002083 0.63005 35.7143
237 2YAK OSV 0.0000005809 0.52964 35.7895
238 5N87 N66 0.0000003564 0.55282 36.1022
239 2WEI VGG 0.000001096 0.45133 36.2369
240 2QLU ADE 0.0000006885 0.68424 36.3057
241 2ZV2 609 0.000000009734 0.73267 36.5772
242 1ZY5 ANP 0.000003483 0.43641 36.6337
243 5DH3 5BS 0.0000001067 0.50875 36.8254
244 5AX9 4KT 0.000000005281 0.53091 37.013
245 5A6N U7E 0.0000003334 0.48847 37.1025
246 4I94 ANP 0.000001817 0.44657 37.3333
247 5DEY 59T 0.000002686 0.54106 37.3737
248 3GGF GVD 0.00000003156 0.68633 37.8738
249 2VN9 GVD 0.000000009073 0.47829 37.8738
250 3H9R TAK 0.000000184 0.43646 37.8788
251 4NW6 2NS 0.00000003853 0.58294 38.0805
252 4WNP 3RJ 0.0000000006067 0.52972 38.3275
253 3SLS ANP 0.000000005071 0.67826 38.8158
254 5HES 032 0.0000002607 0.49754 39.0879
255 5DBX ANP 0.000003287 0.42747 39.6341
256 4D2S DYK 0.00000005139 0.47347 39.7887
257 5UIU 8CG 0.00000004603 0.56922 39.9381
258 5G1X ADP 0.00000003567 0.50063 40
259 5L8L ADP 0.0000001664 0.46014 40
260 5LXM ADP 0.0000000948 0.48938 40.2827
261 5JGA 6KC 0.00000002336 0.59103 40.3175
262 2A19 ANP 0.00000006794 0.68998 41.1972
263 4A4X JUP 0.000000073 0.54383 41.2186
264 2WQN ADP 0.000003236 0.59689 41.2903
265 5HCY 60D 0.000000003463 0.64263 41.3897
266 4M69 ANP 0.0000004232 0.48927 41.6961
267 5KO1 6UY 0.00000001469 0.50422 42.0495
268 3PP0 03Q 0.0000001736 0.58577 42.3077
269 5CEO 50D 0.0000001616 0.48692 42.3333
270 5UOX 8GY 0.00000003114 0.53321 42.8044
271 3C1X CKK 0.0001375 0.41545 42.8954
272 4C2V YJA 0.0000006828 0.52726 43.1579
273 5HVJ ANP 0.000001132 0.65247 43.1746
274 3DAK ANP 0.0000000387 0.68204 43.4483
275 3AQV TAK 0.00006887 0.4146 43.4783
276 2Z7R STU 0.000000003175 0.68712 43.6137
277 4C2W ANP 0.0000001272 0.46279 44.086
278 5EW9 5VC 0.00002079 0.53784 44.2804
279 5EYK 5U5 0.00000009147 0.54813 44.5652
280 4P5Z Q7M 0.0000002551 0.56194 44.5983
281 3E5A VX6 0.0000007108 0.56657 44.7761
282 4ASE AV9 0.000004781 0.48469 45.6091
283 3KRL KRL 0.000002039 0.4734 46.2687
284 3KMW ATP 0.00001514 0.55017 46.4945
285 4BKJ STI 0.001421 0.40986 47.3016
286 4FF8 14S 0.000001151 0.42954 48.9164
287 4K33 ACP 0.00000004232 0.5093 48.9231
288 2PVF ACP 0.00000002488 0.49902 49.4012
289 4XV1 904 0.000004016 0.5097 49.6575
290 2XVD AS6 0.000000006728 0.59247 49.6689
291 5EOB 5QQ 0.0000002711 0.58196 49.8433
292 4CLI 5P8 0.0000000235 0.61041 49.8471
293 3GQI ACP 0.0000001158 0.49088 50
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