Receptor
PDB id Resolution Class Description Source Keywords
2WEL 1.9 Å EC: 2.7.11.17 CRYSTAL STRUCTURE OF SU6656-BOUND CALCIUM/CALMODULIN- DEPENDENT PROTEIN KINASE II DELTA IN COMPLEX WITH C ALMODULIN HOMO SAPIENS CELLULAR DIFFERENTIATION SERINE/THREONINE-PROTEIN KINASE PHOSPHOPROTEIN CALMODULIN-BINDING CALMODULIN BINDING KINTRANSFERASE ATP-BINDING NUCLEOTIDE-BINDING VASCULAR SMOOMUSCLE SERINE-THREONINE KINASE
Ref.: STRUCTURE OF THE CAMKIIDELTA/CALMODULIN COMPLEX REVEALS THE MOLECULAR MECHANISM OF CAMKII KINASE ACTIVATION. PLOS BIOL. V. 8 426 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA D:600;
D:601;
D:602;
D:603;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
EDO A:700;
A:701;
A:702;
A:703;
A:704;
A:705;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
K88 A:600;
 Valid;
 none;
 submit data
371.453 C19 H21 N3 O3 S CN(C)...
PO4 A:706;
A:707;
 Invalid;
Invalid;
 none;
none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WEL 1.9 Å EC: 2.7.11.17 CRYSTAL STRUCTURE OF SU6656-BOUND CALCIUM/CALMODULIN- DEPENDENT PROTEIN KINASE II DELTA IN COMPLEX WITH C ALMODULIN HOMO SAPIENS CELLULAR DIFFERENTIATION SERINE/THREONINE-PROTEIN KINASE PHOSPHOPROTEIN CALMODULIN-BINDING CALMODULIN BINDING KINTRANSFERASE ATP-BINDING NUCLEOTIDE-BINDING VASCULAR SMOOMUSCLE SERINE-THREONINE KINASE
Ref.: STRUCTURE OF THE CAMKIIDELTA/CALMODULIN COMPLEX REVEALS THE MOLECULAR MECHANISM OF CAMKII KINASE ACTIVATION. PLOS BIOL. V. 8 426 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2WEL - K88 C19 H21 N3 O3 S CN(C)S(=O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2WEL - K88 C19 H21 N3 O3 S CN(C)S(=O)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2WEL - K88 C19 H21 N3 O3 S CN(C)S(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: K88; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 K88 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WEL; Ligand: K88; Similar sites found: 324
This union binding pocket(no: 1) in the query (biounit: 2wel.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3O7J 2AL 0.004188 0.43155 None
2 2CFM AMP 0.003491 0.40516 2.75229
3 1MJJ HAL 0.0357 0.40258 3.19635
4 1OBD ATP 0.001811 0.40734 3.26797
5 2R85 AMP 0.005595 0.45123 3.33333
6 4R78 AMP 0.003499 0.41333 3.33333
7 2GQR ADP 0.0009527 0.47137 3.79747
8 5COU ATP 0.0006037 0.48107 4
9 3VOT ADP 0.001458 0.45324 4
10 1AE1 NAP 0.01124 0.4392 4
11 1Q8A HCS 0.00197 0.43844 4
12 1A59 COA 0.01377 0.41487 4
13 3SJK LYS PRO VAL LEU ARG THR ALA 0.009138 0.4106 4
14 1M26 GAL A2G 0.005985 0.41728 4.51128
15 3VPC ADP 0.0002794 0.40483 4.60993
16 3HAV ATP 0.00351 0.42611 4.66667
17 3WVR AMP 0.0007099 0.41936 4.66667
18 4KYS VIB 0.005679 0.40832 4.66667
19 5JNN 6LM 0.01535 0.42053 4.73684
20 3QXV MTX 0.01225 0.41757 4.7619
21 1GSA ADP 0.0001838 0.404 5.06329
22 4ME6 ADP 0.003539 0.42551 5.33333
23 5C1P ADP 0.001753 0.41371 5.33333
24 2VJJ RAM GLC GAL NAG NAG GLC 0.04833 0.40264 5.33333
25 2QK4 ATP 0.0004029 0.47887 5.50459
26 1S68 AMP 0.01166 0.40278 5.62249
27 5MW8 ATP 0.00006548 0.54299 5.8104
28 1JXZ BCA 0.006873 0.44412 5.94796
29 1NZY BCA 0.007145 0.44311 5.94796
30 3AKK ADP 0.002938 0.44867 6
31 4LH7 1X8 0.002145 0.4309 6
32 3M3E GAL A2G NPO 0.004201 0.42529 6
33 3DNT ATP 0.01321 0.42328 6
34 1YP4 ADP 0.008987 0.42222 6
35 3NUG NAD 0.02069 0.42184 6
36 3JRS A8S 0.01901 0.41116 6.25
37 2IF8 ADP 0.0003786 0.46229 6.33609
38 4OUC 5ID 0.00001069 0.56906 6.42202
39 4U98 ACP 0.0001507 0.43589 6.42202
40 3UDZ ADP 0.00005822 0.53936 6.66667
41 4I94 ANP 0.000001326 0.49771 6.66667
42 2Z9I GLY ALA THR VAL 0.0002872 0.4794 6.66667
43 1IOW PHY 0.00931 0.44151 6.66667
44 2VQD AP2 0.0001046 0.4228 6.66667
45 4PIO AVI 0.0303 0.4138 6.66667
46 3IO3 ADP 0.01846 0.40881 6.66667
47 1DQX BMP 0.02338 0.4085 6.66667
48 2TOH HBI 0.01211 0.40116 6.66667
49 1DL5 SAH 0.0345 0.40345 7.25552
50 1ZTH ADP 0.00002418 0.48985 7.33333
51 3RE4 TO1 0.0001115 0.46502 7.33333
52 1ZP9 ATP 0.00004877 0.4563 7.33333
53 5VZ0 ADP 0.00007599 0.44684 7.33333
54 2Q2V NAD 0.01899 0.42613 7.33333
55 2VPQ ANP 0.00004134 0.41486 7.33333
56 4FE2 ADP 0.002376 0.4 7.33333
57 2J0W ADP 0.02011 0.40586 7.95107
58 3TII ANP 0.00133 0.45621 8
59 3T1A 5MA 0.005497 0.43717 8
60 4RDL FUC GAL NDG FUC 0.005448 0.41739 8
61 1GPM AMP 0.01302 0.40316 8
62 1CBK ROI 0.01131 0.40162 8.125
63 5I35 ANP 0.0002005 0.43512 8.25688
64 2MBR EPU 0.04973 0.41877 8.25688
65 1PK8 ATP 0.00005438 0.40312 8.25688
66 4LRJ ANP 0.00007012 0.44152 8.28402
67 4CYI ATP 0.000001345 0.46541 8.56269
68 3VPD ANP 0.0005149 0.49188 8.66667
69 4ZS4 ATP 0.00002903 0.44015 8.66667
70 3PDT ADP 0.0001732 0.43713 8.66667
71 3AFN NAP 0.0162 0.43012 8.66667
72 1AUX AGS 0.00005146 0.44311 8.68167
73 1I7L ATP 0.00008187 0.40241 8.73786
74 2WBV SIA 0.003455 0.42298 8.99471
75 3BFF FPM 0.001995 0.46335 9.16031
76 5GZ9 ANP 0.000007979 0.59135 9.18033
77 3X01 AMP 0.0007414 0.46046 9.33333
78 5DZT AMP 0.006124 0.41375 9.33333
79 3VEH 0GA 0.01855 0.40539 9.33333
80 4GYI ADP 0.0003907 0.43234 9.48012
81 3BP1 GUN 0.001528 0.44034 9.65517
82 1TZD ADP 0.0004668 0.48008 10
83 3BOF HCS 0.002025 0.43787 10
84 4I42 1HA 0.03474 0.40617 10
85 1KQN NAD 0.03189 0.41351 10.0358
86 5CKW ANP 0.0005283 0.43496 10.0917
87 3NZ1 3NY 0.008567 0.40431 10.3448
88 4G17 0VN 0.00001568 0.5619 10.6667
89 2PYW ADP 0.00004382 0.42371 10.6667
90 2PUL ACP 0.00001472 0.46926 10.7034
91 4B1L FRU 0.002685 0.43738 11.5152
92 1M0W ANP 0.001622 0.4556 12
93 5IQD GNP 0.02361 0.42289 12.6667
94 5IQD RIO 0.02461 0.42289 12.6667
95 4NZF ARB 0.007731 0.40233 12.6667
96 1IA9 ANP 0.0001543 0.42279 13.3333
97 5C4L 4XR 0.002202 0.47245 14
98 2H6B 3C4 0.01784 0.41951 14
99 4DFU QUE 0.005068 0.41111 14
100 5DMZ ADP 0.00004181 0.44541 14.0673
101 2BKK ADP 0.01179 0.40964 14.6667
102 1EBG PAH 0.01938 0.40783 14.6667
103 3KFF XBT 0.008627 0.40068 14.8148
104 3KFF ZBT 0.008627 0.40068 14.8148
105 2QX0 PH2 0.0009805 0.42901 15.7233
106 2VSS ACO 0.01303 0.41527 16
107 2QLU ADE 0.00001624 0.54998 16.879
108 2Z48 A2G 0.002223 0.44577 19.3333
109 2Z49 AMG 0.002259 0.43922 19.3333
110 5C03 AGS 0.00005469 0.43714 20.1835
111 4IX4 ADP 0.001077 0.4728 20.6667
112 4WOV 3SM 0.0001216 0.45212 20.8202
113 4O1P ANP 0.00000003995 0.70174 21.4067
114 1W2D ADP 0.0002704 0.45366 22
115 5USZ SKE 0.000005453 0.41508 22
116 3VHE 42Q 0.0000007016 0.41097 22.0183
117 4PIV NDP 0.02618 0.41186 22.3242
118 4OAV ACP 0.00000005052 0.54301 22.63
119 3C1X CKK 0.0000001749 0.48662 22.9358
120 5W4W 9WG 0.000007333 0.40246 22.9358
121 4KBA 1QM 0.00002257 0.40003 22.9358
122 5KO1 6UY 0.0000003415 0.52427 22.9682
123 4XH0 ADP 0.0000006811 0.60853 23.2416
124 4BQH 9VU 0.01734 0.40782 23.3333
125 2BVE PH5 0.01038 0.40966 23.5294
126 2CSN CKI 0.0000006444 0.43615 24.2424
127 5K2M ADP 0.000164 0.52238 24.5283
128 5JFT ACE ASP GLU VAL ASP 0QE 0.01536 0.40948 24.6667
129 3UIM ANP 0.000001881 0.48721 25.7669
130 4AZT LY2 0.001722 0.41118 25.9939
131 5LPZ ADP 0.000001259 0.49645 26.2997
132 4OH4 ANP 0.000002067 0.4861 26.2997
133 5M06 ADP 0.0000007479 0.51909 26.4493
134 4FL3 ANP 0.0000006861 0.47074 27.2171
135 3I0O ADP 0.0004372 0.44586 27.3333
136 4Y93 746 0.0000004651 0.44916 27.8287
137 3Q60 ATP 0.00004628 0.45013 28.1346
138 5HVJ ANP 0.000003721 0.57763 28.254
139 3LXN MI1 0.0000009455 0.46757 28.3019
140 4BTK DTQ 0.000001764 0.61519 28.4404
141 2PZI AXX 0.000001359 0.53072 28.4404
142 4Y0X ADP 0.00000312 0.50385 28.4404
143 4BKJ STI 0.00003416 0.41224 28.5714
144 3KRL KRL 0.0000002408 0.47933 28.7462
145 5LPB ADP 0.000001107 0.5481 29.0541
146 4CLI 5P8 0.00000005218 0.74567 29.3578
147 4YLL 4E3 0.0000001086 0.49485 29.3578
148 3LXK MI1 0.00000379 0.41093 29.3578
149 5EOB 5QQ 0.00000001764 0.78593 29.4671
150 4GJ3 0XP 0.000001305 0.40395 29.8013
151 2H8H H8H 0.000001906 0.48724 29.9694
152 1Y57 MPZ 0.000006475 0.44097 29.9694
153 3GNI ATP 0.000007712 0.43845 29.9694
154 3PP0 03Q 0.000002321 0.42104 29.9694
155 4NFN 2KC 0.000005286 0.48312 30.0971
156 5UIU 8CG 0.000002304 0.63295 30.3406
157 5U6C 7YS 0.0000001764 0.49566 30.4762
158 4F9C 0SX 0.000002431 0.48704 30.581
159 4E93 GUI 0.0000002178 0.4264 30.581
160 1VJY 460 0.00000239 0.40484 30.6931
161 1JPA ANP 0.000001371 0.47796 30.7692
162 4E1Z 0MX 0.000004056 0.43697 30.9278
163 3NW7 LGV 0.0000009379 0.67747 30.9446
164 1K3A ACP 0.00000004002 0.68765 31.1037
165 2OFV 242 0.000047 0.56746 31.4079
166 4K33 ACP 0.0000004383 0.49009 31.6923
167 5MJA 7O3 0.0000000137 0.59035 31.8033
168 3VRY B43 0.000001335 0.44132 31.8043
169 4Y85 499 0.0002618 0.41683 32.1101
170 2XVD AS6 0.0000001956 0.4481 32.1192
171 5HX8 66P 0.00000331 0.42661 32.1192
172 5HES 032 0.0000009996 0.63591 32.5733
173 4EUU BX7 0.0000007981 0.44088 32.6019
174 1U59 STU 0.0000009727 0.497 32.7526
175 3SRV S19 0.000001109 0.50858 32.852
176 3PLS ANP 0.0000002531 0.65518 33.2215
177 4M69 ANP 0.0000165 0.56909 33.2268
178 2PVF ACP 0.0000003258 0.51831 33.3333
179 2X2M X2M 0.0000002045 0.48446 33.4395
180 4YMJ 4EJ 0.0000001098 0.64789 33.5526
181 5FBN 5WF 0.0000001209 0.41719 33.5793
182 4JR7 GNP 0.0000005208 0.50368 33.6391
183 3GQI ACP 0.000002188 0.47322 33.7423
184 4AT3 LTI 0.000000008259 0.4639 33.7793
185 1BYG STU 0.0000007109 0.62797 34.1727
186 3RI1 3RH 0.0000001494 0.45705 34.1853
187 3KMW ATP 0.0002158 0.43335 34.3173
188 5UR1 YY9 0.00000006796 0.445 34.4051
189 4CQE CQE 0.00000522 0.45474 34.5324
190 5T8O 76Z 0.0000066 0.44884 34.5566
191 2Y6O 1N1 0.0000000149 0.52373 34.7079
192 4CRL C1I 0.0000009688 0.41416 34.8624
193 4FF8 14S 0.001526 0.45307 34.9845
194 4YZN 4K5 0.0000000295 0.49993 35.1916
195 4U0I 0LI 0.000003982 0.62296 35.2381
196 2RIO ADP 0.00000007918 0.53789 35.474
197 2OO8 RAJ 0.000008961 0.44271 35.6467
198 3SXS PP2 0.0000001156 0.50658 36.194
199 4EWH T77 0.000001705 0.42453 36.3636
200 4IDT T28 0.000001337 0.49721 36.3914
201 3H9R TAK 0.000000612 0.57366 37.0031
202 4Y8D 49J 0.0000001549 0.52524 37.0031
203 2WQN ADP 0.000000977 0.53295 37.0968
204 3EKK GS2 0.0000001951 0.4074 37.1335
205 3BU5 ATP 0.00000005278 0.5331 37.2549
206 1O9U ADZ 0.000000006586 0.70996 37.3089
207 2R5T ANP 0.0000008346 0.46028 37.3089
208 4ASE AV9 0.0000007047 0.43547 37.3089
209 1Q8Y ADE 0.00000007776 0.61075 37.6147
210 1Q8Y ADP 0.000002627 0.46841 37.6147
211 5CEO 50D 0.000002266 0.60837 38
212 4L9I 8PR 0.00001141 0.46855 38.2263
213 2HK5 1BM 0.00000004091 0.52531 38.5185
214 4UAL 3FV 0.000008355 0.58018 38.5321
215 3ZRM ZRM 0.00000004612 0.54409 38.5321
216 5X8I SQZ 0.00000007256 0.53425 38.5321
217 3F7Z 34O 0.0000001013 0.5315 38.5321
218 2WU6 DKI 0.00000008675 0.49601 38.5321
219 4WNK 453 0.000003441 0.40859 38.5321
220 3GC0 AMP 0.000001019 0.53325 38.6018
221 5UKL SIX 0.00001518 0.585 38.8379
222 4NM5 ADP 0.0000001369 0.48559 38.8379
223 4OTH DRN 0.0000002206 0.47994 38.8379
224 3ALN ANP 0.000002885 0.45668 38.8379
225 3PVW QRX 0.000004784 0.42561 38.8379
226 2JLD AG1 0.0000001412 0.4145 38.8379
227 3CY2 MB9 0.00000524 0.43646 38.8535
228 4U44 3D9 0.000001287 0.62085 38.8554
229 3GC8 B45 0.0000187 0.43359 39.1437
230 5VCV 1N1 0.0000001345 0.47822 39.2283
231 5JGA 6KC 0.0000003073 0.41869 39.3651
232 4UX9 ANP 0.0000000806 0.50909 39.4495
233 1CM8 ANP 0.000005473 0.48197 39.7554
234 5MY8 RXZ 0.0000001244 0.46959 39.7554
235 5AWM ANP 0.00000152 0.53966 40.0612
236 1U5R ATP 0.0000002404 0.52733 40.0612
237 4IZY 1J2 0.0000007259 0.48751 40.0612
238 5TA6 79D 0.00000002636 0.46848 40.0612
239 2PVN P63 0.0000003968 0.43261 40.0612
240 3TTI KBI 0.000001029 0.42634 40.0612
241 4LOO SB4 0.0000009424 0.49783 40.367
242 5DH3 5BS 0.000000441 0.48451 40.6349
243 4YZC STU 0.00000005339 0.73514 40.6728
244 3PTG 932 0.000001122 0.60628 40.6728
245 1XJD STU 0.00000122 0.47468 40.6728
246 4BHN BH9 0.000002897 0.45939 40.6728
247 4X7Q 3YR 0.000005522 0.4696 40.7051
248 2F2U M77 0.00000154 0.53776 40.9786
249 2Z7R STU 0.00000005607 0.49907 41.1215
250 4G31 0WH 0.0000002308 0.40582 41.1371
251 5H2U 1N1 0.000001223 0.50396 41.1985
252 5DBX ANP 0.0000001125 0.56151 41.2844
253 3HMO STU 0.00000003667 0.55191 41.2844
254 3DLS ADP 0.00002917 0.54513 41.2844
255 3ORK AGS 0.0000002552 0.45284 41.4791
256 4NW6 2NS 0.0000001626 0.41386 41.4861
257 5DA3 58V 0.0000001486 0.58115 41.5094
258 5VC5 96M 0.00000006724 0.45774 41.5225
259 3PE2 E1B 0.00002259 0.59872 41.543
260 3TXO 07U 0.000001417 0.50902 41.5902
261 3OFM 4B0 0.000005072 0.50964 41.896
262 5EFQ ADP 0.000001138 0.49742 41.896
263 1ZY5 ANP 0.0000004043 0.51803 41.9142
264 3SLS ANP 0.000000125 0.48275 42.1053
265 3E7O 35F 0.000000006698 0.44496 42.2018
266 3MVH WFE 0.0000006859 0.41034 42.2018
267 4IJP 1EH 0.0000006937 0.64007 42.5076
268 5N87 N66 0.00000003938 0.41143 42.8115
269 4H3P ANP 0.00000008825 0.53047 42.8135
270 5LI1 ANP 0.0000003227 0.47559 42.8135
271 5AX9 4KT 0.000005807 0.46889 42.8571
272 4AUA 4AU 0.00000031 0.52945 42.9967
273 5LVP ATP 0.0000001019 0.56858 43.0868
274 4DC2 ADE 0.00000007245 0.63222 43.1193
275 5LI9 ACP 0.00000007185 0.51964 43.1193
276 4H3Q ANP 0.0000001271 0.48861 43.1193
277 4QTB 38Z 0.00000001809 0.46746 43.1193
278 2QCS ANP 0.0000007811 0.4305 43.1193
279 1RE8 BD2 0.000003339 0.64892 43.4251
280 3V8S 0HD 0.0000001167 0.53424 43.4251
281 3IDB ANP 0.0000004748 0.45946 43.4251
282 4WB6 ATP 0.0000005414 0.43395 43.4251
283 2HY0 306 0.00000002519 0.59439 43.4783
284 2J7T 274 0.000002543 0.41989 43.7086
285 5LXC 7AA 0.00000002001 0.70754 43.7309
286 2B9H ADP 0.0000008183 0.6362 43.7309
287 2B9J ADP 0.0000007619 0.50611 43.7309
288 2B9F ADP 0.0000005056 0.49856 43.7309
289 2B9I ADP 0.000001056 0.49352 43.7309
290 3FHI ANP 0.000001124 0.42599 43.7309
291 4USF 6UI 0.000003325 0.44451 43.75
292 2F57 23D 0.00000001381 0.58729 43.8486
293 4CSV STI 0.000002553 0.45501 44
294 4XLI 1N1 0.0000001107 0.54907 44.0299
295 5EKO N17 0.0000006613 0.46151 44.0367
296 5HQ0 LZ9 0.00000009358 0.50613 44.0397
297 2A19 ANP 0.0000008757 0.54918 44.3662
298 4CFU 2WC 0.00000002057 0.57943 44.5545
299 4JDI ANP 0.000001775 0.46822 44.6483
300 4I6H 1C8 0.000000503 0.50686 44.8052
301 4BCM T7Z 0.00000002951 0.68107 44.8505
302 4BCQ TJF 0.000001367 0.5453 44.8505
303 4BCN T9N 0.00000005954 0.58155 45
304 4AU8 Z3R 0.000000231 0.57322 45.2703
305 4WNP 3RJ 0.00000003798 0.59114 45.2962
306 4L3L 5FI 0.0000006265 0.66229 45.3947
307 4D2S DYK 0.00000002881 0.58776 45.4225
308 5LMK 6ZK 0.00000345 0.49225 45.4545
309 1UNH IXM 0.000000006523 0.72719 45.5479
310 3O0G 3O0 0.0000001909 0.66023 45.5479
311 5IH9 6BF 0.0000009209 0.4011 45.8716
312 4NST ADP 0.000002883 0.60321 46.4832
313 4BFM ANP 0.00000002764 0.519 46.4832
314 4QMN DB8 0.00000004765 0.42063 46.7742
315 4A4X JUP 0.0000001398 0.46 47.6702
316 3FHR P4O 0.000003532 0.46559 47.7064
317 3DAK ANP 0.00000002212 0.57338 48.2759
318 3GGF GVD 0.0000004609 0.53063 48.505
319 3M2W L8I 0.0000002076 0.5638 48.8294
320 3KN5 ANP 0.000009633 0.56888 48.9231
321 5UOX 8GY 0.000006727 0.44994 49.0775
322 4C2V YJA 0.000000219 0.43807 49.1228
323 1V0O INR 0.0000001246 0.52093 49.3056
324 2X4Z X4Z 0.000000007165 0.77784 49.3243
325 4KS7 X4Z 0.000000002756 0.52805 50
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