Receptor
PDB id Resolution Class Description Source Keywords
5DQ8 2.31 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF HUMAN TRANSCRIPTION FACTOR TEAD2 IN COM FLUFENAMIC ACID HOMO SAPIENS FLUFENAMATES CANCER THERAPY HIPPO PATHWAY TRANSCRIPTION
Ref.: TARGETING THE CENTRAL POCKET IN HUMAN TRANSCRIPTION TEAD AS A POTENTIAL CANCER THERAPEUTIC STRATEGY STRUCTURE V. 23 2076 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FLF A:501;
B:501;
B:502;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 73 uM
281.23 C14 H10 F3 N O2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5DQ8 2.31 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF HUMAN TRANSCRIPTION FACTOR TEAD2 IN COM FLUFENAMIC ACID HOMO SAPIENS FLUFENAMATES CANCER THERAPY HIPPO PATHWAY TRANSCRIPTION
Ref.: TARGETING THE CENTRAL POCKET IN HUMAN TRANSCRIPTION TEAD AS A POTENTIAL CANCER THERAPEUTIC STRATEGY STRUCTURE V. 23 2076 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 5DQ8 Kd = 73 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
2 5HGU - PLM C16 H32 O2 CCCCCCCCCC....
3 5DQE - 5E4 C13 H10 Br N O2 c1ccc(c(c1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 5DQ8 Kd = 73 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
2 5HGU - PLM C16 H32 O2 CCCCCCCCCC....
3 5DQE - 5E4 C13 H10 Br N O2 c1ccc(c(c1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 5DQ8 Kd = 73 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
2 5HGU - PLM C16 H32 O2 CCCCCCCCCC....
3 5DQE - 5E4 C13 H10 Br N O2 c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FLF; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 FLF 1 1
2 5E4 0.578947 0.83871
3 NFL 0.507692 0.783784
4 17C 0.5 0.727273
5 OFL 0.491525 0.935484
6 CJZ 0.47541 0.722222
7 P2C 0.439394 0.634146
8 644 0.431034 0.685714
9 683 0.40625 0.705882
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5DQ8; Ligand: FLF; Similar sites found: 150
This union binding pocket(no: 1) in the query (biounit: 5dq8.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MUV PCG 0.003345 0.43311 None
2 5E89 TD2 0.006009 0.41727 None
3 4K6B GLU 0.01727 0.41537 None
4 1EPB REA 0.01414 0.40014 1.21951
5 1Y7P RIP 0.01331 0.42073 1.34529
6 5KO1 6UY 0.004431 0.42334 1.66667
7 2WEI VGG 0.008425 0.41424 1.66667
8 5T7I LAT NAG GAL 0.006223 0.44002 1.93548
9 4WVW SLT 0.001547 0.46772 2.08333
10 3ZJX BOG 0.02657 0.40815 2.08333
11 3GL0 HXX 0.01826 0.40196 2.08333
12 2Z77 NCA 0.01887 0.41336 2.15827
13 1W6P NDG GAL 0.004973 0.44447 2.23881
14 5U9J GER 0.02535 0.40253 2.36686
15 5AIG VPR 0.009885 0.42333 2.4
16 1OI6 TMP 0.0146 0.422 2.43902
17 3RGA LSB 0.00397 0.42554 2.5
18 5MRH Q9Z 0.01442 0.41501 2.5
19 3ZGJ RMN 0.02044 0.41155 2.5
20 3QRC SCR 0.001054 0.45909 2.54777
21 1DZK PRZ 0.004173 0.42454 2.54777
22 4Y24 TD2 0.002131 0.45181 2.5974
23 4JLS 3ZE 0.03084 0.40379 2.63158
24 3ECN IBM 0.002144 0.45878 2.91667
25 2OS2 OGA 0.03083 0.40488 2.91667
26 4GGZ BTN 0.01594 0.40482 2.91667
27 2ZO9 MLI 0.03127 0.40374 2.91667
28 2Q8E OGA 0.03482 0.40203 2.91667
29 3IGO ANP 0.006761 0.40135 2.91667
30 4K7O EKZ 0.02673 0.40674 2.97619
31 1J3R 6PG 0.008843 0.42134 3.15789
32 4IAW LIZ 0.008032 0.42789 3.19149
33 2XOM GAL GAL GAL 0.01142 0.41518 3.28947
34 3PNA CMP 0.004818 0.43912 3.33333
35 4WOE ADP 0.008017 0.43614 3.33333
36 2A1L PCW 0.00267 0.43489 3.33333
37 2ZHL NAG GAL GAL NAG 0.005189 0.42833 3.33333
38 1Z03 OCH 0.01617 0.41686 3.33333
39 1ZB6 GST 0.00408 0.41191 3.33333
40 1ZB6 DIN 0.003877 0.41143 3.33333
41 4OFG PCG 0.006256 0.42442 3.47222
42 4QPW XYP XYP XYP 0.003281 0.41619 3.52113
43 3SHR CMP 0.009617 0.41954 3.75
44 3OQJ 3CX 0.03203 0.40132 3.75
45 3P7N FMN 0.009938 0.40043 3.75
46 4NS0 PIO 0.0001941 0.53484 3.7594
47 1OGX EQU 0.01663 0.40031 3.81679
48 5H4I 7HQ 0.04848 0.4107 3.93258
49 2V0U FMN 0.005364 0.41224 4.10959
50 1I7E IBS 0.008724 0.43352 4.16667
51 5A5W GUO 0.00329 0.42789 4.16667
52 3WV6 GAL BGC 0.008603 0.4273 4.16667
53 2XN5 FUN 0.007939 0.42366 4.16667
54 3VSV XYP 0.01191 0.41923 4.16667
55 3JU6 ANP 0.01521 0.41825 4.16667
56 4DNJ ANN 0.02027 0.41613 4.16667
57 4TVD BGC 0.02098 0.41 4.16667
58 3B00 16A 0.01864 0.40531 4.16667
59 2CXG GLC GLC 0.03444 0.40142 4.16667
60 2GQS C2R 0.0137 0.40429 4.21941
61 4QXB OGA 0.02222 0.40545 4.41176
62 1NKI PPF 0.02086 0.41109 4.44444
63 5F6U 5VK 0.001868 0.46014 4.4586
64 2JIG PD2 0.0167 0.41176 4.46429
65 5FUI APY 0.004241 0.43631 4.54545
66 4N7C AEF 0.03572 0.40223 4.54545
67 4FE2 AIR 0.008729 0.42162 4.58333
68 2GPT SKM 0.01889 0.41334 4.58333
69 1DMY AZM 0.01663 0.41187 4.58333
70 4KBA 1QM 0.02116 0.40653 4.58333
71 4EE7 PIS 0.01787 0.40239 4.58333
72 2HZQ STR 0.0009429 0.48419 4.5977
73 4H69 10Y 0.004644 0.43514 4.63918
74 5ML3 DL3 0.0007513 0.45209 4.69799
75 3ML5 AZM 0.01255 0.42518 5
76 3A16 PXO 0.008011 0.41189 5
77 2D6M LBT 0.006389 0.43844 5.03145
78 2XG5 EC2 0.005759 0.43641 5.04587
79 2XG5 EC5 0.005759 0.43641 5.04587
80 4H6B 10X 0.01558 0.4053 5.12821
81 4H6B 10Y 0.02296 0.40081 5.12821
82 4CJN QNZ 0.0222 0.40955 5.41667
83 5T96 79J 0.03429 0.40117 5.41667
84 1LFO OLA 0.003283 0.42162 5.46875
85 5V3D FCN 0.01372 0.42174 5.51724
86 3VV1 GAL FUC 0.01026 0.4291 5.625
87 4K55 H6P 0.0007803 0.47648 5.64516
88 4XBT FLC 0.005716 0.42217 5.80645
89 5DKK FMN 0.005182 0.4129 5.83333
90 2Z5Y HRM 0.01932 0.40854 5.83333
91 4FFG LBS 0.01942 0.40719 5.83333
92 4IMO PWZ 0.0279 0.4084 6.25
93 3RGZ BLD 0.01635 0.40066 6.25
94 1Y2F WAI 0.0206 0.41213 6.47482
95 2WQN ADP 0.00699 0.4221 6.66667
96 1UZ4 IFL 0.01205 0.42133 6.66667
97 5JAX 6J7 0.007386 0.41314 6.66667
98 2WKQ FMN 0.008883 0.40258 6.66667
99 1SN0 T44 0.01188 0.411 6.92308
100 5JSP DQY 0.003251 0.45546 6.96517
101 1QKQ MAN 0.00004946 0.57464 7.04225
102 5U98 1KX 0.006001 0.43019 7.07071
103 5C9J STE 0.002691 0.42176 7.07071
104 2R5V HHH 0.002747 0.44162 7.08333
105 5VAD PRO 0.003209 0.43396 7.08333
106 4YVN EBS 0.0123 0.42488 7.08333
107 2HRL SIA GAL SIA BGC NGA CEQ 0.01391 0.4158 7.08661
108 4RYV ZEA 0.0001128 0.5146 7.09677
109 4JH6 FCN 0.00162 0.46302 7.24638
110 3SXS PP2 0.008303 0.40065 7.46269
111 2H8H H8H 0.002106 0.43404 7.5
112 5A86 D7E 0.01584 0.41293 7.5
113 1SQI 869 0.008677 0.40992 7.5
114 3R4Z GLA 0.02396 0.40848 7.91667
115 4P7U 1PS 0.02204 0.42006 8.03571
116 4ZTD ALA GLY ALA GLY ALA 0.0087 0.43736 8.33333
117 2AXR ABL 0.0259 0.40325 8.33333
118 5EFW FMN 0.009047 0.40223 8.33333
119 1OFL NGK GCD 0.03782 0.40068 8.33333
120 4MPO AMP 0.02136 0.40759 8.49673
121 3KFF ZBT 0.007577 0.434 8.64198
122 3KFF XBT 0.007577 0.434 8.64198
123 5NBW 8SK 0.003226 0.43826 8.75
124 4KU7 PCG 0.005193 0.42832 9.15033
125 5L6G XYP 0.004474 0.44675 9.16667
126 4NFN 2KC 0.006111 0.41693 9.16667
127 5TVM PUT 0.01536 0.41403 9.16667
128 5IXH OTP 0.009787 0.40926 9.31677
129 5L8N 6RQ 0.02285 0.40822 9.375
130 4XIZ LPP 0.00353 0.41852 9.41177
131 2GC0 PAN 0.01007 0.40348 9.57447
132 4DSU BZI 0.0008663 0.48703 9.58333
133 1I1Q TRP 0.01504 0.41408 9.58333
134 2HK9 SKM 0.008281 0.43625 10
135 5H2U 1N1 0.01158 0.40073 10
136 3PQB VGP 0.002421 0.4202 10.4167
137 4H2W 5GP 0.004496 0.41924 10.4167
138 2WW2 SWA 0.0231 0.41318 10.4167
139 4JGP PYR 0.03089 0.40298 10.5991
140 4ZU4 4TG 0.003518 0.42795 10.8108
141 3FW9 SLX 0.009862 0.40058 11.25
142 1XE7 GUN 0.005911 0.42438 11.6667
143 5HZX 2GE 0.01804 0.40602 13.0682
144 1I06 TZL 0.02406 0.40784 13.8889
145 3HAV ATP 0.02602 0.40768 15
146 4AZT LY2 0.008263 0.4228 15.4167
147 1NCQ W11 0.001256 0.43996 16.1765
148 3KDM TES 0.02906 0.40609 19.2661
149 5KEW 6SB 0.006503 0.43911 23.4043
150 4BXF AKG 0.02925 0.40402 31.5789
Pocket No.: 2; Query (leader) PDB : 5DQ8; Ligand: FLF; Similar sites found: 88
This union binding pocket(no: 2) in the query (biounit: 5dq8.bio2) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3OYW TDG 0.02022 0.41984 None
2 3EW2 BTN 0.02116 0.4106 None
3 4CQK PIO 0.03958 0.40512 None
4 2J9D AMP 0.01512 0.40372 0.833333
5 3KYG 5GP 5GP 0.013 0.40357 1.32159
6 1A78 TDG 0.002631 0.46938 1.49254
7 4CPH LH4 0.01111 0.41696 1.66667
8 4X9X OLA 0.001347 0.4269 2.08333
9 3G1Z AMP 0.026 0.40604 2.08333
10 1DDU DDU 0.03222 0.405 2.08333
11 1TDU DUR 0.03523 0.40296 2.08333
12 3LXI CAM 0.04592 0.40181 2.08333
13 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 0.005745 0.40421 2.12766
14 1GZW GAL BGC 0.008633 0.42207 2.23881
15 5TFZ 7BC 0.0191 0.41688 2.66667
16 2OVD DAO 0.01668 0.42557 2.74725
17 4O9S 2RY 0.007691 0.40174 2.7907
18 3NZ1 3NY 0.005129 0.44806 2.91667
19 2G30 ALA ALA PHE 0.0001033 0.53808 3.33333
20 3QSB 743 0.004391 0.44522 3.33333
21 3Q60 ATP 0.009057 0.41755 3.33333
22 4DXD 9PC 0.007233 0.41185 3.33333
23 3TAY MN0 0.004729 0.40769 3.33333
24 4R38 RBF 0.01143 0.40302 3.57143
25 5CQG 55C 0.01435 0.43418 3.75
26 4YRD 3IT 0.04186 0.40857 3.75
27 1HXD BTN 0.01811 0.40007 3.75
28 1LNM DTX 0.006511 0.41388 3.80435
29 3T50 FMN 0.0116 0.40582 3.90625
30 2YOA SEP 0.001233 0.40902 3.94737
31 4REI 3MV 0.0375 0.40679 3.97351
32 2PNC CLU 0.001728 0.47845 4.16667
33 3KRR DQX 0.002658 0.43148 4.16667
34 5XLY C2E 0.005375 0.42452 4.16667
35 3WV6 GAL GLC 0.01384 0.41192 4.16667
36 4BG4 ADP 0.01107 0.40999 4.16667
37 3W9K MYR 0.01519 0.41037 4.31655
38 4XMF HSM 0.005888 0.4548 4.34783
39 5D9G GLU ASN LEU TYR PHE GLN 0.004811 0.44798 4.47154
40 2PR5 FMN 0.01336 0.40303 4.54545
41 1VJ7 GPX 0.008092 0.4363 4.58333
42 4D52 GXL 0.008678 0.44136 5
43 4D52 GIV 0.008678 0.44136 5
44 4D4U FUC NDG GAL FUC 0.02424 0.41683 5
45 4D4U FUC GAL NDG FUC 0.02647 0.40564 5
46 2YMZ LAT 0.004182 0.4443 5.38462
47 1I1E DM2 0.03579 0.40652 5.41667
48 5CJF 520 0.02211 0.40594 5.41667
49 5H9Q TD2 0.007981 0.43611 5.80645
50 4FFG 0U8 0.008061 0.43428 5.83333
51 3JQ3 ADP 0.01807 0.41409 5.83333
52 4EMV 0R9 0.01352 0.4028 5.83333
53 4P8O 883 0.03073 0.40608 5.88235
54 3RF4 FUN 0.0372 0.40561 6.03448
55 3VMG 9CA 0.02812 0.40073 6.08696
56 2VFT SOR 0.02552 0.40645 6.25
57 1GT4 UNA 0.003592 0.43652 6.28931
58 5FU3 BGC BGC BGC 0.04704 0.40234 6.60377
59 4XT2 43L 0.00219 0.42786 6.61157
60 3QH2 3NM 0.02852 0.41183 6.78733
61 5BVB DOG 0.01361 0.40917 6.81818
62 2OMN IPH 0.02021 0.41173 6.91244
63 5L2J 6UL 0.01438 0.40235 7.14286
64 1OUK 084 0.002972 0.4473 7.5
65 3G5D 1N1 0.009759 0.40311 7.5
66 1H8S AIC 0.006359 0.4417 7.53968
67 5KJW 53C 0.002278 0.4729 7.91667
68 1XL8 152 0.03477 0.40781 7.91667
69 3OF1 CMP 0.02479 0.4071 7.91667
70 4RT1 C2E 0.008817 0.4181 8.03571
71 3E2M E2M 0.004057 0.41043 8.10811
72 2VDF OCT 0.0003554 0.47093 8.33333
73 4AVB CMP 0.01489 0.41447 8.33333
74 4ITH RCM 0.0005856 0.45616 8.75
75 3PUR 2HG 0.01985 0.42281 8.75
76 5DG2 GAL GLC 0.00435 0.43246 8.88889
77 1K0E TRP 0.01702 0.40797 9.16667
78 1OPB RET 0.01751 0.40398 9.70149
79 4XLI 1N1 0.0142 0.40829 10
80 4XH0 ADP 0.03292 0.41109 10.4167
81 5F7Y GLC GAL NAG GAL FUC A2G 0.02303 0.40506 10.4167
82 3G08 FEE 0.006002 0.41171 11.1111
83 4RDL FUC GAL NDG FUC 0.03775 0.40697 11.25
84 5DJU FMN 0.00512 0.41851 11.4754
85 2TPI ILE VAL 0.01211 0.40819 18.9655
86 3ZO7 K6H 0.01415 0.42367 20.2128
87 3BRN SRO 0.03271 0.41039 21.0191
88 2BVE PH5 0.01732 0.42935 23.5294
Pocket No.: 3; Query (leader) PDB : 5DQ8; Ligand: FLF; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5dq8.bio2) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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