Receptor
PDB id Resolution Class Description Source Keywords
4TW9 2.4 Å EC: 2.7.11.1 DIFLUORO-DIOXOLO-BENZOIMIDAZOL-BENZAMIDES AS POTENT INHIBITO CK1DELTA AND EPSILON WITH NANOMOLAR INHIBITORY ACTIVITY ON C ELL PROLIFERATION HOMO SAPIENS TRANSFERASE CK1DELTA CK1EPSILON PHOSPHORYLATION SMALL MOINHIBITOR
Ref.: DIFLUORO-DIOXOLO-BENZOIMIDAZOL-BENZAMIDES AS POTENT INHIBITORS OF CK1 DELTA AND EPSILON WITH NANOMOLAR INHIBITORY ACTIVITY ON CANCER CELL PROLIFERATION. J.MED.CHEM. V. 57 7933 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1002;
B:1001;
B:1002;
A:1001;
A:1004;
A:1003;
B:1003;
B:1004;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
NA B:1006;
A:1008;
A:1009;
B:1005;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
CL A:1006;
A:1007;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
HSJ A:1011;
A:1005;
Invalid;
Invalid;
none;
none;
submit data
292.369 C14 H28 O6 CCCCC...
386 A:1010;
B:1007;
Valid;
Valid;
none;
none;
ic50 = 0.02 uM
527.381 C20 H10 F5 N5 O5 S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5W4W 1.99 Å EC: 2.7.11.1 IDENTIFICATION AND PROFILING OF A SELECTIVE AND BRAIN PENETR RADIOLIGAND FOR IN VIVO TARGET OCCUPANCY MEASUREMENT OF CAS1 (CK1) INHIBITORS HOMO SAPIENS KINASE INHIBITOR TRANSFERASE-INHIBITOR COMPLEX
Ref.: IDENTIFICATION AND PROFILING OF A SELECTIVE AND BRA PENETRANT RADIOLIGAND FOR IN VIVO TARGET OCCUPANCY MEASUREMENT OF CASEIN KINASE 1 (CK1) INHIBITORS. ACS CHEM NEUROSCI 2017
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 107 families.
1 5IH5 ic50 = 0.5 uM AUE C12 H10 Cl N7 c1cc(cc(c1....
2 5MQV ic50 = 8 nM D5Q C29 H26 F N5 O3 S Cn1cc(cc1C....
3 3UZP - 0CK C19 H20 F N5 c1cc(ccc1c....
4 5W4W ic50 = 8 nM 9WG C18 H15 F N4 O Cn1cc(c(n1....
5 4TW9 ic50 = 0.02 uM 386 C20 H10 F5 N5 O5 S c1ccc(c(c1....
6 5IH6 ic50 = 2.5 uM AUG C12 H10 Br N7 c1cc(cc(c1....
7 3UYT - 0CK C19 H20 F N5 c1cc(ccc1c....
8 4KB8 ic50 = 3040 nM 1QN C17 H17 F N4 CNCc1cc(cc....
9 4KBK ic50 > 1000 nM 1QG C19 H19 F N4 O Cn1cc(c(n1....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4KBA ic50 = 654 nM 1QM C18 H17 F N4 O Cn1cc(c(n1....
2 4KBC - 1QJ C15 H12 F N3 O c1cc(ccc1c....
3 4TWC - 37J C20 H11 F6 N5 O3 S c1ccc(c(c1....
4 4HNF ic50 = 711 nM 16W C17 H18 Cl N5 O2 c1cc(cc(c1....
5 5IH5 ic50 = 0.5 uM AUE C12 H10 Cl N7 c1cc(cc(c1....
6 5MQV ic50 = 8 nM D5Q C29 H26 F N5 O3 S Cn1cc(cc1C....
7 3UZP - 0CK C19 H20 F N5 c1cc(ccc1c....
8 5W4W ic50 = 8 nM 9WG C18 H15 F N4 O Cn1cc(c(n1....
9 4TW9 ic50 = 0.02 uM 386 C20 H10 F5 N5 O5 S c1ccc(c(c1....
10 5IH6 ic50 = 2.5 uM AUG C12 H10 Br N7 c1cc(cc(c1....
11 3UYT - 0CK C19 H20 F N5 c1cc(ccc1c....
12 4KB8 ic50 = 3040 nM 1QN C17 H17 F N4 CNCc1cc(cc....
13 4KBK ic50 > 1000 nM 1QG C19 H19 F N4 O Cn1cc(c(n1....
14 2CSN Ki = 39 uM CKI C11 H12 Cl N3 O2 S c1cc(c2ccn....
15 1CSN - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4XH0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 4XHG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 4KBA ic50 = 654 nM 1QM C18 H17 F N4 O Cn1cc(c(n1....
4 4KBC - 1QJ C15 H12 F N3 O c1cc(ccc1c....
5 4TWC - 37J C20 H11 F6 N5 O3 S c1ccc(c(c1....
6 4HNF ic50 = 711 nM 16W C17 H18 Cl N5 O2 c1cc(cc(c1....
7 4BTK Kd = 0.24 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
8 5IH5 ic50 = 0.5 uM AUE C12 H10 Cl N7 c1cc(cc(c1....
9 5MQV ic50 = 8 nM D5Q C29 H26 F N5 O3 S Cn1cc(cc1C....
10 3UZP - 0CK C19 H20 F N5 c1cc(ccc1c....
11 5W4W ic50 = 8 nM 9WG C18 H15 F N4 O Cn1cc(c(n1....
12 4TW9 ic50 = 0.02 uM 386 C20 H10 F5 N5 O5 S c1ccc(c(c1....
13 5IH6 ic50 = 2.5 uM AUG C12 H10 Br N7 c1cc(cc(c1....
14 3UYT - 0CK C19 H20 F N5 c1cc(ccc1c....
15 4KB8 ic50 = 3040 nM 1QN C17 H17 F N4 CNCc1cc(cc....
16 4KBK ic50 > 1000 nM 1QG C19 H19 F N4 O Cn1cc(c(n1....
17 4NFN ic50 = 120 nM 2KC C19 H23 Br N6 O CC1(CCN(CC....
18 2CSN Ki = 39 uM CKI C11 H12 Cl N3 O2 S c1cc(c2ccn....
19 1CSN - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
20 4G17 ic50 = 0.029 uM 0VN C18 H18 N4 CC(C)(C)c1....
21 4G16 ic50 = 0.14 uM 0VM C20 H12 F3 N5 O c1cc(c(nc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 386; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 386 1 1
2 37J 0.666667 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5W4W; Ligand: 9WG; Similar sites found: 346
This union binding pocket(no: 1) in the query (biounit: 5w4w.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3OYW TDG 0.01226 0.43145 None
2 4XMF HSM 0.006939 0.42299 None
3 1EHI ADP 0.004106 0.42626 1.20846
4 1GPM AMP 0.007079 0.44698 1.51057
5 3WVR AMP 0.0004971 0.48202 1.566
6 4O4F ATP 0.00185 0.42443 1.6129
7 4O4F IHP 0.002294 0.41758 1.6129
8 5MW8 ATP 0.00000756 0.46835 1.69851
9 3B6R ADP 0.002005 0.44846 1.81269
10 3K5I ADP 0.009358 0.40688 1.81269
11 1SBR VIB 0.03227 0.40894 2
12 3WV6 GAL GLC 0.0111 0.40637 2.02703
13 2YRX AMP 0.004007 0.45889 2.1148
14 1MJT ITU 0.01012 0.42343 2.1148
15 2CYB TYR 0.04045 0.40538 2.16718
16 4C5N ACP 0.001031 0.43486 2.17391
17 4CC6 L5Y 0.003303 0.45643 2.20126
18 5IQD GNP 0.003432 0.40619 2.29508
19 5IQD RIO 0.003674 0.40619 2.29508
20 5KJW 53C 0.0004333 0.51594 2.41692
21 3X01 AMP 0.0004717 0.50774 2.41692
22 4ANW O92 0.00004956 0.46407 2.41692
23 4BG4 ADP 0.001326 0.45258 2.41692
24 2YW2 ATP 0.005783 0.41616 2.41692
25 3OPT AKG 0.04057 0.40379 2.41692
26 2GQS ADP 0.02041 0.40082 2.53165
27 2HK9 SKM 0.03795 0.40307 2.54545
28 3SJK LYS PRO VAL LEU ARG THR ALA 0.01744 0.42677 2.63158
29 4CS9 AMP 0.03845 0.41205 2.6455
30 4UWH JXM 0.001834 0.45471 2.71903
31 2CFM AMP 0.003012 0.45349 2.71903
32 3UDZ ADP 0.000008425 0.44867 2.71903
33 4OCV ANP 0.001847 0.44194 2.71903
34 3ORQ ADP 0.004282 0.42195 2.71903
35 4NOS ITU 0.0161 0.42075 2.71903
36 5MRH Q9Z 0.02006 0.41577 2.71903
37 5N9X THR 0.03278 0.41378 2.71903
38 4OKD GLC GLC GLC 0.033 0.4047 2.71903
39 4XWM CBI 0.03649 0.40452 2.71903
40 2HFK E4H 0.04647 0.40038 2.82132
41 4U98 ACP 0.001747 0.45128 2.86344
42 4R78 AMP 0.0001692 0.52314 2.91262
43 1DBT U5P 0.01342 0.40294 2.92887
44 2CBZ ATP 0.04954 0.40462 2.95359
45 2ZWS PLM 0.004137 0.42568 3.02115
46 3E7S AT2 0.01917 0.4237 3.02115
47 4ZTD ALA GLY ALA GLY ALA 0.01645 0.42357 3.02115
48 4ZGP ADP 0.001911 0.44945 3.07167
49 3VPB ADP 0.0001317 0.47153 3.19149
50 3VPC ADP 0.0003171 0.46773 3.19149
51 4RDL FUC GAL NDG FUC 0.0001034 0.54669 3.24675
52 2PUL ACP 0.000006666 0.43981 3.32326
53 4PAB THG 0.009879 0.41576 3.32326
54 2Q7D ANP 0.005984 0.4063 3.32326
55 3UW5 MAA CHG PRO 0DQ 0.01823 0.42478 3.44828
56 2G30 ALA ALA PHE 0.000001664 0.64734 3.48837
57 1TQP ATP 0.0006336 0.4471 3.5461
58 4GK9 MAN BMA MAN MAN MAN 0.01895 0.43365 3.58423
59 3OBT SLB 0.01991 0.41195 3.62538
60 1TZD ADP 0.0003344 0.51143 3.63636
61 4AGQ P96 0.003659 0.42852 3.65297
62 2WBV SIA 0.03601 0.40856 3.7037
63 4O9S 2RY 0.005567 0.40203 3.72093
64 3VV1 GAL FUC 0.03781 0.4048 3.75
65 2QHS OCA 0.02813 0.40429 3.79747
66 2WQ4 SFU 0.03989 0.40555 3.84615
67 3OQJ 3CX 0.01894 0.41305 3.89105
68 4RF7 ARG 0.008417 0.40291 3.92749
69 4CJN QNZ 0.04237 0.40289 3.92749
70 1QY1 PRZ 0.007636 0.4077 4.02299
71 4GCZ FMN 0.01412 0.40193 4.15584
72 1INN MET 0.04738 0.40355 4.21687
73 2CBO TH2 0.02297 0.4209 4.34783
74 2QX0 PH2 0.02121 0.41218 4.40252
75 4MA6 28E 0.03009 0.41058 4.4586
76 5K2M ADP 0.0002232 0.42103 4.53172
77 4WCX MET 0.02235 0.41422 4.53172
78 5V1B 8UY 0.02353 0.41631 4.58333
79 2XG5 EC2 0.01442 0.425 4.58716
80 2XG5 EC5 0.01442 0.425 4.58716
81 1ZP9 ATP 0.000212 0.49984 4.65116
82 1ZTH ADP 0.00006033 0.40044 4.65116
83 5U83 ZN8 0.03878 0.40464 4.71698
84 1J3R 6PG 0.008341 0.43113 4.73684
85 1FAO 4IP 0.01357 0.4291 4.7619
86 2QHV OC9 0.01997 0.41587 4.7619
87 2GC0 PAN 0.003369 0.43389 4.78723
88 5KEW 6SB 0.04929 0.40069 4.86111
89 3VKC FPQ 0.01083 0.40108 4.8951
90 1W2D ADP 0.0001328 0.52187 4.90566
91 1W2D 4IP 0.003674 0.40932 4.90566
92 1Y7P RIP 0.01488 0.42342 4.93274
93 2IO8 ADP 0.0008554 0.44165 5.13595
94 1I1E DM2 0.0169 0.42401 5.13595
95 1OFL NGK GCD 0.01814 0.41774 5.13595
96 4WOE ADP 0.003498 0.41307 5.13595
97 3LQV ADE 0.001278 0.48312 5.21739
98 5KBE IPH 0.03543 0.40675 5.24017
99 4NS0 PIO 0.009343 0.4532 5.26316
100 4IAW LIZ 0.01475 0.41857 5.31915
101 5I35 ANP 0.000008771 0.55957 5.43807
102 3GNI ATP 0.00003464 0.51458 5.43807
103 2R0D 4IP 0.03554 0.40276 5.43807
104 2CDO GAL AAL GAL AAL GAL AAL 0.002698 0.45848 5.625
105 5H4I 7HQ 0.03311 0.40206 5.66038
106 1HFE CYS 0.04002 0.40624 5.69106
107 5F6U 5VK 0.002033 0.45733 5.73248
108 3I0O ADP 0.0001356 0.52141 5.74018
109 1PK8 ATP 0.001315 0.43053 5.74018
110 1VRP ADP 0.008403 0.42283 5.74018
111 4YVN EBS 0.02214 0.41689 5.74018
112 4KU7 PCG 0.02224 0.40581 5.88235
113 1NCQ W11 0.01025 0.40826 5.9322
114 1A78 TDG 0.03523 0.40046 5.97015
115 2Z5Y HRM 0.01384 0.42416 6.0423
116 2Z49 AMG 0.03998 0.41208 6.0423
117 1IA9 ANP 0.0005689 0.46505 6.07143
118 4LH7 1X8 0.001546 0.48565 6.19195
119 2PYW ADP 0.00004379 0.43498 6.34441
120 5LUN OGA 0.04006 0.40388 6.53409
121 3JU6 ANP 0.001638 0.47791 6.64653
122 2PNC CLU 0.002814 0.46614 6.64653
123 2VQD AP2 0.004456 0.42119 6.64653
124 2VDF OCT 0.001097 0.43859 6.71937
125 1GT4 UNA 0.003192 0.43894 6.91824
126 4O1P ANP 0.000004227 0.45057 6.94864
127 1CT9 AMP 0.02783 0.40453 6.94864
128 4CYI ATP 0.0005787 0.4037 6.94864
129 4FE2 AIR 0.01705 0.41537 7.05882
130 5L83 ASP TRP GLU ILE VAL 0.01455 0.41497 7.14286
131 2BKK ADP 0.001637 0.46183 7.19697
132 5F7Y GLC GAL NAG GAL FUC A2G 0.02126 0.40679 7.5
133 5XLY C2E 0.006191 0.42168 7.5188
134 5GZ9 ANP 0.00007529 0.43495 7.54098
135 3KDM TES 0.03815 0.40259 7.55556
136 3ZJX BOG 0.006581 0.44901 7.61246
137 5M6N 7H9 0.04681 0.40021 7.62712
138 3PDT ADP 0.00007286 0.52217 7.63636
139 3JQ3 ADP 0.001493 0.46887 7.85498
140 3TII ANP 0.003697 0.449 7.85498
141 5FI4 5XV 0.000737 0.4076 7.85498
142 3HAV ATP 0.001395 0.48397 8.02676
143 3VOT ADP 0.0001864 0.51444 8.1571
144 2D6M LBT 0.02971 0.4011 8.1761
145 4NZ6 DLY 0.02559 0.41683 8.30671
146 4CRL C1I 0.00001027 0.48242 8.45921
147 4ZS4 ATP 0.00004649 0.51417 8.46906
148 5D9G GLU ASN LEU TYR PHE GLN 0.006985 0.43959 8.94309
149 2AQX ATP 0.003719 0.42129 8.99654
150 3H9R TAK 0.0002605 0.51346 9.17431
151 3KYG 5GP 5GP 0.01601 0.40583 9.2511
152 4DSU BZI 0.00007167 0.56233 9.52381
153 4DFU QUE 0.002189 0.47123 9.62733
154 4BKJ STI 0.00007842 0.44035 10.1587
155 2Y6O 1N1 0.000000009783 0.5539 10.2719
156 4GYI ADP 0.00007607 0.52748 10.2719
157 4RYV ZEA 0.011 0.42503 10.3226
158 3TDV GDP 0.0003865 0.47727 10.4575
159 2I6A 5I5 0.005441 0.42072 10.7246
160 3NZ1 3NY 0.001976 0.46942 10.728
161 5NCY 8TK 0.0005971 0.43152 10.8761
162 5KO1 6UY 0.00002947 0.53478 10.9541
163 5T96 79J 0.0465 0.40023 11.1782
164 4AVB CMP 0.01474 0.41469 11.4804
165 1JPA ANP 0.000006224 0.57643 11.859
166 1CBK ROI 0.01004 0.43878 11.875
167 3LXK MI1 0.00002541 0.4685 11.9266
168 1QKQ MAN 0.0004865 0.46507 12.6761
169 4AZT LY2 0.0002979 0.50417 12.6888
170 2QLU ADE 0.0007269 0.48618 12.7389
171 3TW1 AHN 0.02113 0.42018 13.0802
172 4OAV ACP 0.00001653 0.54662 13.5952
173 4AU8 Z3R 0.00002739 0.55643 13.8514
174 1UNH IXM 0.0000005174 0.63421 14.0411
175 3O0G 3O0 0.000000709 0.4737 14.0411
176 3I7V ATP 0.01137 0.42504 14.1791
177 5N49 8LW 0.03651 0.40605 14.8148
178 4YZC STU 0.0000001573 0.57319 15.1057
179 2A19 ANP 0.0000006729 0.63759 15.8451
180 3HMO STU 0.0000005617 0.61578 16.3743
181 3EFS BTN 0.01205 0.40507 17.1674
182 4Y93 746 0.0001819 0.46577 17.2205
183 2X2M X2M 0.00000008087 0.53029 17.5159
184 1KTG AMP 0.03718 0.40923 18.1159
185 3VHE 42Q 0.000001877 0.52727 18.1269
186 1N13 AG2 0.02673 0.41662 18.5841
187 1PHK ATP 0.000001864 0.46575 19.4631
188 2WU6 DKI 0.00000002603 0.63756 19.6375
189 1U5R ATP 0.000001601 0.58712 19.6375
190 4D2S DYK 0.000002192 0.4423 19.7183
191 3E8N VRA 0.00002416 0.42688 19.9396
192 3E8N ATP 0.00002416 0.42688 19.9396
193 2OO8 RAJ 0.00002231 0.51775 20.1893
194 3C1X CKK 0.00002621 0.51472 20.2417
195 4IX4 ADP 0.00000984 0.45202 20.2417
196 4WW7 AMP 0.0003777 0.40778 20.6897
197 5N87 N66 0.0000004289 0.51882 21.0863
198 5VC5 96M 0.0000003282 0.53799 21.1073
199 4H3P ANP 0.000001037 0.59581 21.4502
200 4H3Q ANP 0.000001939 0.48496 21.4502
201 3UIM ANP 0.00005738 0.51546 21.4724
202 1SN0 T44 0.02251 0.40555 21.5385
203 3LXN MI1 0.0000096 0.53925 22.0126
204 5MY8 RXZ 0.000001433 0.50063 22.0544
205 5JGA 6KC 0.00000001239 0.5956 22.2222
206 5BVE 4VG 0.00000007378 0.61744 22.3565
207 4L9I 8PR 0.0001064 0.50854 22.3565
208 2JLD AG1 0.000009386 0.48502 22.3565
209 3F7Z 34O 0.0000006408 0.4825 22.3565
210 3ZRM ZRM 0.000001882 0.46808 22.3565
211 2XVD AS6 0.00000001784 0.61069 22.5166
212 5MJA 7O3 0.000000005901 0.5118 22.623
213 5LI9 ACP 0.0000007363 0.59547 22.6586
214 1CM8 ANP 0.00001543 0.43122 22.6586
215 4CLI 5P8 0.0000005859 0.56101 22.9358
216 2WEL K88 0.000007333 0.40246 22.9358
217 4QTB 38Z 0.0000005274 0.53323 22.9607
218 2V7O DRN 0.0000004038 0.43991 22.9607
219 5HX8 66P 0.0000271 0.49527 23.5099
220 1OUK 084 0.0000001082 0.64157 23.565
221 4LOO SB4 0.00000000104 0.55855 23.565
222 3KRR DQX 0.0000001866 0.60316 23.7288
223 5BYZ 4WE 0.000003281 0.51356 23.8671
224 3TXO 07U 0.0000001033 0.48124 23.8671
225 3SXS PP2 0.00000005723 0.6377 23.8806
226 2VZ6 FEF 0.00002119 0.55482 23.9617
227 3GC8 B45 0.00000007303 0.62559 24.1692
228 5NKB 8ZT 0.00000002663 0.52717 24.183
229 4AUA 4AU 0.00005255 0.52296 24.43
230 4OTH DRN 0.000005869 0.54292 24.4713
231 2VN9 GVD 0.0000001619 0.45235 24.9169
232 5LI1 ANP 0.00001028 0.45845 25
233 5TO8 7FM 0.000009111 0.50842 25.1773
234 4BCM T7Z 0.000006628 0.60475 25.2492
235 4BCQ TJF 0.0000009357 0.44165 25.2492
236 4BCN T9N 0.0000005876 0.63149 25.3333
237 4NST ADP 0.00000499 0.56436 25.3776
238 2XMY CDK 0.000007172 0.53863 25.5034
239 5LMK 6ZK 0.00001483 0.42866 25.5892
240 5T8O 76Z 0.00000009203 0.62857 25.6798
241 4P5Z Q7M 0.000000036 0.54069 25.6798
242 4GJ3 0XP 0.0000003387 0.55066 25.8278
243 2BPM 529 0.0000008448 0.45283 25.89
244 5EFQ ADP 0.000005341 0.44886 25.9819
245 5C03 AGS 0.0001453 0.49686 26.284
246 4FG8 ATP 0.0000128 0.45035 26.284
247 5EKO N17 0.0002325 0.41426 26.284
248 5LXC 7AA 0.000000009626 0.5072 26.5861
249 5EOB 5QQ 0.000001041 0.56326 26.6458
250 5X8I SQZ 0.00000003096 0.66612 26.8882
251 3IGO ANP 0.00000001194 0.65972 26.8882
252 4IDT T28 0.0000001779 0.49429 26.8882
253 5USZ SKE 0.000162 0.46026 26.9896
254 3GC0 AMP 0.00001366 0.56421 27.0517
255 4CFU 2WC 0.0000002127 0.64418 27.0627
256 5LPZ ADP 0.0000009362 0.59786 27.1903
257 2B9I ADP 0.000002315 0.57974 27.1903
258 3TTI KBI 0.0000001862 0.57664 27.1903
259 2B9J ADP 0.000005761 0.56817 27.1903
260 4WHZ 3NL 0.00000002193 0.49898 27.1903
261 2B9H ADP 0.0000006375 0.48309 27.1903
262 3PTG 932 0.000006207 0.41616 27.1903
263 5TA6 79D 0.0000002564 0.57114 27.3743
264 4WOV 3SM 0.0003587 0.49431 27.4448
265 4UX9 ANP 0.000002223 0.56736 27.4924
266 2B9F ADP 0.000001169 0.46711 27.4924
267 5FBN 5WF 0.00001212 0.49738 27.6753
268 4E1Z 0MX 0.0001237 0.48101 27.8351
269 1R1Q ACE ARG GLU PTR VAL ASN VAL 0.03077 0.40899 28
270 4Y85 499 0.00008028 0.51429 28.7009
271 4WNK 453 0.00002927 0.47367 28.7009
272 5HCY 60D 0.000000007015 0.63668 29.003
273 3PVW QRX 0.00002772 0.49487 29.003
274 5UKL SIX 0.0006397 0.41853 29.003
275 3PLS ANP 0.000002639 0.58414 29.5302
276 4K33 ACP 0.00003155 0.43071 29.8462
277 4BHN BH9 0.000001079 0.58125 29.9094
278 3PP0 03Q 0.00000006288 0.60143 30.1775
279 1VJY 460 0.00000001171 0.60798 30.363
280 5LPB ADP 0.000002111 0.43909 30.4054
281 5HQ0 LZ9 0.000001998 0.56942 30.4636
282 5AWM ANP 0.000006254 0.58877 30.5136
283 1XJD STU 0.0000001347 0.62877 30.8157
284 2QCS ANP 0.00004212 0.45488 30.8157
285 4WB7 ATP 0.0003525 0.41833 30.8157
286 3NW7 LGV 0.0000007755 0.55915 30.9446
287 2GU8 796 0.0000004753 0.57828 31.1178
288 3E7O 35F 0.0000003207 0.54349 31.1178
289 1RE8 BD2 0.00001824 0.50479 31.1178
290 3IDB ANP 0.0000368 0.50344 31.1178
291 4WB6 ATP 0.00003876 0.45611 31.1178
292 3FHI ANP 0.0000516 0.45187 31.1178
293 4YMJ 4EJ 0.00001675 0.58825 31.25
294 4QMN DB8 0.0000000296 0.55801 31.2903
295 2WEI VGG 0.00000001855 0.69518 31.3589
296 5JKG 6LF 0.000002521 0.52847 31.5113
297 1K3A ACP 0.000003576 0.59287 31.7726
298 2F57 23D 0.0000004921 0.62665 31.8612
299 2ZV2 609 0.000001956 0.61422 31.8792
300 3SLS ANP 0.00006838 0.49664 31.9079
301 3SLS 77D 0.01082 0.41046 31.9079
302 3GQI ACP 0.000006034 0.56056 32.2086
303 4YLL 4E3 0.00000003196 0.54232 32.6284
304 3BU5 ATP 0.0000006205 0.47684 32.6797
305 3EKK GS2 0.0000002443 0.52168 32.899
306 3RI1 3RH 0.00001073 0.47758 32.9073
307 2PVF ACP 0.00002182 0.54093 32.9305
308 3HZT J60 0.00001388 0.57132 33.2326
309 3SXF BK5 0.000000114 0.54418 33.2326
310 4NM5 ADP 0.0000002277 0.59746 33.3333
311 4AG8 AXI 0.00001049 0.47087 33.8608
312 5UR1 YY9 0.000001067 0.54927 34.0836
313 3KRL KRL 0.00004102 0.50627 34.139
314 5HES 032 0.0000002994 0.50799 34.202
315 1V0O INR 0.000001742 0.57859 34.375
316 5CEO 50D 0.00002134 0.43119 35
317 4AT3 LTI 0.00007964 0.465 35.1171
318 4E93 GUI 0.000001279 0.52172 35.6495
319 5U6C 7YS 0.000004295 0.5488 35.873
320 1OPK P16 0.000007587 0.49986 35.9517
321 4ASE AV9 0.000002585 0.5314 36.2606
322 4U0I 0LI 0.00003921 0.47302 36.5079
323 5UOX 8GY 0.000003796 0.55113 36.5314
324 3VRY B43 0.000001521 0.55101 36.5559
325 2H8H H8H 0.000003599 0.5709 36.858
326 1Y57 MPZ 0.00001207 0.52404 36.858
327 3ALN ANP 0.000008777 0.54097 37.0031
328 5JFS 6K0 0.00001547 0.50093 37.013
329 4FL3 ANP 0.000005522 0.54407 37.4622
330 4Q5H ANP 0.0006652 0.4664 37.931
331 4I6H 1C8 0.000001644 0.58659 37.987
332 4IZY 1J2 0.000006101 0.54796 38.0665
333 1BYG STU 0.000001416 0.60455 39.5683
334 1U59 STU 0.000001663 0.58636 40.0697
335 4RFM 3P6 0.000003522 0.43845 42.4812
336 4EWH T77 0.00000004492 0.60109 42.5455
337 3G5D 1N1 0.0000001616 0.59731 42.6573
338 2OFV 242 0.000002199 0.49406 43.3213
339 4CSV STI 0.00001074 0.52621 43.6364
340 4XLI 1N1 0.00000003776 0.67099 44.403
341 2HK5 1BM 0.0000000256 0.52955 44.4444
342 4TWP AXI 0.000001183 0.46083 44.6494
343 3SRV S19 0.00000131 0.46342 45.4874
344 4F4P 0SB 0.000001055 0.5677 46.1538
345 5H2U 1N1 0.0000002264 0.62628 47.191
346 5DA3 58V 0.00004111 0.54754 47.5472
Pocket No.: 2; Query (leader) PDB : 5W4W; Ligand: 9WG; Similar sites found: 41
This union binding pocket(no: 2) in the query (biounit: 5w4w.bio2) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3A6T 8OG 0.01218 0.41018 None
2 2BOS GLA GAL 0.005449 0.40902 None
3 1HSR BHO 0.03407 0.40577 1.51057
4 5CPR 539 0.02111 0.41338 1.86567
5 5TT6 ATP 0.007222 0.40744 2.1148
6 5W0N UPU 0.03121 0.40853 2.71903
7 2GVJ DGB 0.008047 0.40849 3.02115
8 4K55 H6P 0.0001921 0.5314 3.22581
9 2Q8E OGA 0.03493 0.40633 3.69318
10 3UYW TAU 0.03741 0.41009 3.73832
11 5XDT MB3 0.004931 0.40019 3.92749
12 3EXS 5RP 0.02647 0.40083 4.0724
13 2WHL MAN BMA BMA 0.03422 0.40055 4.08163
14 4RW3 IPD 0.01924 0.41548 4.30464
15 4FFG 0U8 0.003913 0.45075 4.53172
16 3SHR CMP 0.01993 0.41069 4.68227
17 1H3F TYE 0.0254 0.41681 4.83384
18 3W0O HY0 0.003644 0.40008 5.13595
19 3W0O ADP 0.003644 0.40008 5.13595
20 1CKM GTP 0.009966 0.40438 5.45455
21 4FMS BDP 0.03814 0.40558 6.0423
22 2Z48 NGA 0.02573 0.40074 6.0423
23 3TAY MN0 0.006306 0.40122 6.13497
24 1Y0G 8PP 0.007827 0.4008 6.28272
25 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.02545 0.40169 6.61479
26 4BQY FNT 0.009861 0.40458 6.74603
27 3DNT ATP 0.007616 0.40061 6.94864
28 5FU3 BGC BGC BGC 0.02526 0.41498 7.54717
29 1Q8A HCS 0.04068 0.40254 7.55287
30 5DXT 5H5 0.0006597 0.40231 7.85498
31 4OFG PCG 0.01698 0.4104 8.33333
32 3Q3H UDP 0.04369 0.40067 8.76133
33 1UPR 4IP 0.03507 0.40874 8.94309
34 4B4Q A2G GAL NAG FUC GAL GLC 0.002771 0.4644 9.93377
35 4H6B 10X 0.007807 0.42705 10.2564
36 1DZK PRZ 0.003827 0.43385 10.828
37 1YFS ALA 0.01972 0.40936 10.8761
38 3PNA CMP 0.002798 0.45878 18.8312
39 4DC2 ADE 0.000001271 0.40246 22.3565
40 3BZ3 YAM 0.00001692 0.4003 29.7101
41 5DBX ANP 0.00005844 0.40369 38.9728
Pocket No.: 3; Query (leader) PDB : 5W4W; Ligand: 9WG; Similar sites found: 47
This union binding pocket(no: 3) in the query (biounit: 5w4w.bio4) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5C1P DAL DAL 0.0041 0.40589 2.28758
2 5C1P ADP 0.0004633 0.40519 2.28758
3 4HY1 19X 0.01462 0.4147 2.41692
4 1RDL MMA 0.04021 0.40284 2.65487
5 4OCJ NDG 0.00162 0.4378 2.71903
6 5A7V BMA 0.02178 0.41921 2.71903
7 5W2I ADP 0.0004438 0.44345 2.72374
8 5W2I I3P 0.0004438 0.44345 2.72374
9 5H06 MAL 0.01535 0.41503 2.96875
10 2CYC TYR 0.01893 0.41555 3.02115
11 2ORO 228 0.01166 0.404 3.02115
12 3KMW ATP 0.000132 0.43752 3.32103
13 5KY9 GDP 0.008619 0.41378 3.32326
14 3OF1 CMP 0.00234 0.44981 3.65854
15 5VZ0 ADP 0.0007689 0.40908 3.92749
16 3II1 BGC 0.02948 0.40389 3.92749
17 3P7N FMN 0.009289 0.40172 3.92749
18 1YRO UDP 0.01629 0.42045 4.06504
19 1I7L ATP 0.001442 0.42269 4.20712
20 5W10 CMP 0.001803 0.40238 4.61538
21 2BVE PH5 0.04513 0.40209 5.04202
22 2VPQ ANP 0.001478 0.41833 5.13595
23 4WOE 3S5 0.03684 0.41133 5.13595
24 4ZU4 4TG 0.006508 0.41567 5.40541
25 1T36 ADP 0.0056 0.40337 6.0423
26 4MTI 2DX 0.02676 0.40861 6.08696
27 3ETH ATP 0.0007505 0.42554 6.19718
28 1DMY AZM 0.01537 0.4136 6.34441
29 1GZF NIR 0.02778 0.40457 6.63507
30 2IF8 ADP 0.00001599 0.42837 6.64653
31 4J7U YTZ 0.007287 0.4158 6.94444
32 4J7U NAP 0.007287 0.4158 6.94444
33 1M0W ANP 0.0003028 0.41764 6.94864
34 3N7S 3N7 0.02419 0.40048 8.69565
35 5C4L 4XR 0.001575 0.43057 9.06344
36 5C4L SIS 0.007732 0.40164 9.06344
37 4RT1 C2E 0.009235 0.40867 9.82143
38 3OCP CMP 0.008033 0.4234 10.0719
39 1M6P M6P 0.02219 0.40968 10.5263
40 5KR7 6X9 0.01047 0.41772 10.574
41 5L2J 70E 0.01778 0.41321 12.2449
42 5L2J 6UL 0.01673 0.41321 12.2449
43 5CKW ANP 0.0000179 0.44324 12.9909
44 4AZW ATP 0.0009117 0.41884 13.8973
45 1PVC ILE SER GLU VAL 0.0439 0.40878 14.7059
46 3G08 FEE 0.01277 0.41245 15.1515
47 1ZY5 ANP 0.0002441 0.42438 16.5016
Pocket No.: 4; Query (leader) PDB : 5W4W; Ligand: 9WG; Similar sites found: 14
This union binding pocket(no: 4) in the query (biounit: 5w4w.bio3) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1XE7 GUN 0.01966 0.40516 1.47783
2 2RCU BUJ 0.01649 0.40495 2.71903
3 1M15 ADP 0.008373 0.40114 3.02115
4 1M15 ARG 0.008373 0.40114 3.02115
5 4P86 5GP 0.01871 0.40293 3.82514
6 2ZL4 ALA ALA ALA ALA 0.02781 0.40694 5.61225
7 5H9Q TD2 0.005151 0.43632 5.80645
8 3T4L ZEA 0.0006582 0.40436 6.94864
9 2YY8 MTA 0.02084 0.40065 8.95522
10 2W5P CL8 0.02577 0.41366 9.66767
11 4N14 WR7 0.009812 0.42333 13.2931
12 4FHD EEM 0.003907 0.41241 14.1304
13 4FHD 0TT 0.003907 0.41241 14.1304
14 3OKA GDD 0.025 0.40042 19.0476
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