Receptor
PDB id Resolution Class Description Source Keywords
4PNI 1.85 Å EC: 2.7.11.14 BOVINE G PROTEIN-COUPLED RECEPTOR KINASE 1 IN COMPLEX WITH G BOS TAURUS AGC FAMILY KINASE SER/THR KINASE RGS HOMOLOGY DOMAIN G PRCOUPLED RECEPTOR KINASE GRK GRK1 RHODOPSIN KINASE HYDROGPCR PHOSPHORYLATION TRANSFERASE-TRANSFERASE INHIBITOR CO
Ref.: IDENTIFICATION AND STRUCTURE-FUNCTION ANALYSIS OF S SELECTIVE G PROTEIN-COUPLED RECEPTOR KINASE INHIBIT ACS CHEM.BIOL. V. 10 310 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:605;
A:606;
A:603;
A:607;
A:602;
A:604;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
KQQ A:601;
Valid;
none;
ic50 = 0.125 uM
548.66 C27 H32 N8 O3 S CC1(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PNI 1.85 Å EC: 2.7.11.14 BOVINE G PROTEIN-COUPLED RECEPTOR KINASE 1 IN COMPLEX WITH G BOS TAURUS AGC FAMILY KINASE SER/THR KINASE RGS HOMOLOGY DOMAIN G PRCOUPLED RECEPTOR KINASE GRK GRK1 RHODOPSIN KINASE HYDROGPCR PHOSPHORYLATION TRANSFERASE-TRANSFERASE INHIBITOR CO
Ref.: IDENTIFICATION AND STRUCTURE-FUNCTION ANALYSIS OF S SELECTIVE G PROTEIN-COUPLED RECEPTOR KINASE INHIBIT ACS CHEM.BIOL. V. 10 310 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4PNI ic50 = 0.125 uM KQQ C27 H32 N8 O3 S CC1(CCN(c2....
2 3C4Z - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4PNI ic50 = 0.125 uM KQQ C27 H32 N8 O3 S CC1(CCN(c2....
2 3C4Z - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 4L9I Kd = 13 uM 8PR C19 H20 F N O3 c1cc(ccc1[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4PNI ic50 = 0.125 uM KQQ C27 H32 N8 O3 S CC1(CCN(c2....
2 3C4Z - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 4L9I Kd = 13 uM 8PR C19 H20 F N O3 c1cc(ccc1[....
4 4TNB - SGV C12 H15 N5 O5 c1c(c2c(nc....
5 4TND - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
6 4WNK ic50 = 0.38 uM 453 C26 H22 F N7 O3 CC1=C([C@@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KQQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 KQQ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PNI; Ligand: KQQ; Similar sites found: 267
This union binding pocket(no: 1) in the query (biounit: 4pni.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2C31 TZD 0.005874 0.41435 1.06952
2 2C31 ADP 0.005657 0.41435 1.06952
3 2YPO PHE 0.001458 0.40108 1.08225
4 1K97 ASP 0.01593 0.40225 1.0989
5 1K97 CIR 0.01593 0.40225 1.0989
6 2Q2V NAD 0.0002397 0.43035 1.17647
7 2YB9 HA0 0.00004958 0.4475 1.24777
8 3K7M FAD 0.001967 0.42017 1.39211
9 1KY8 NAP 0.01548 0.40653 1.39721
10 3WE0 FAD 0.001449 0.41658 1.42602
11 3OND NAD 0.002048 0.41528 1.43443
12 3OND ADN 0.002048 0.41528 1.43443
13 4AF0 IMP 0.002745 0.41094 1.61871
14 1N6B DMZ 0.001877 0.40644 1.69133
15 1E4E ADP 0.00001949 0.43179 1.74927
16 1E8G FAD 0.003531 0.43158 1.78571
17 1E8G FCR 0.007897 0.41751 1.78571
18 2XD9 XD9 0.01955 0.41546 1.79641
19 1Q3Q ANP 0.0009466 0.43204 1.82482
20 1TDF FAD 0.0002458 0.44569 1.89873
21 1TDF NAP 0.0007694 0.44569 1.89873
22 1UXG NAD 0.000899 0.4181 1.94175
23 1UXG FUM 0.000899 0.4181 1.94175
24 4AT0 FAD 0.003869 0.40584 1.96078
25 1LVL FAD 0.0017 0.41425 1.96507
26 2PP3 LGT 0.002931 0.40008 2.01005
27 3K37 BCZ 0.002221 0.43268 2.01511
28 3T31 DCQ 0.006108 0.40529 2.0595
29 3T31 FAD 0.007857 0.4 2.0595
30 1RYI FAD 0.002319 0.40772 2.09424
31 1RYI GOA 0.004128 0.40127 2.09424
32 2RGH FAD 0.003338 0.40142 2.10158
33 2AMV BIN 0.003235 0.41021 2.13904
34 4HA6 FAD 0.0001149 0.45361 2.16535
35 2ALG HP6 0.0002239 0.40843 2.17391
36 2ALG DAO 0.0002239 0.40843 2.17391
37 2BLE 5GP 0.001668 0.42659 2.17984
38 4AXD ANP 0.000002013 0.50218 2.19298
39 4KCF AKM 0.0003649 0.40829 2.20264
40 2AQJ FAD 0.00315 0.41686 2.23048
41 2AQJ TRP 0.00864 0.4007 2.23048
42 4G1V FAD 0.0005139 0.41229 2.25564
43 4KWI 1TJ 0.001147 0.41792 2.28137
44 4KWI NAP 0.001065 0.41792 2.28137
45 2R0N TGC 0.01624 0.41529 2.28426
46 2IMP NAI 0.001845 0.43563 2.29645
47 1R37 NAD 0.0009538 0.41238 2.30548
48 2XCG XCG 0.001183 0.40395 2.30769
49 3IAE D7K 0.001166 0.40557 2.31729
50 2GYI HYA 0.002738 0.42184 2.33161
51 4BJZ P3A 0.01048 0.40463 2.35849
52 4BJZ FAD 0.01048 0.40463 2.35849
53 4R33 TRP 0.0001636 0.43568 2.38095
54 4R33 SAH 0.0001636 0.43568 2.38095
55 2YBQ UP2 0.0008764 0.41608 2.39726
56 2Q1W NAD 0.0008913 0.41066 2.4024
57 1JQ5 NAD 0.03019 0.40605 2.43243
58 3ZV6 NAD 0.0005996 0.42732 2.4911
59 3ZV6 4HB 0.0006462 0.42732 2.4911
60 1YBH FAD 0.01097 0.41024 2.49554
61 1GSA GSH 0.0002206 0.40215 2.53165
62 3M31 FAD 0.0004244 0.40686 2.57732
63 3CQD ATP 0.00231 0.40348 2.589
64 1NZY BCA 0.0004533 0.41399 2.60223
65 2NX1 RP5 0.0006176 0.40979 2.62172
66 2NX1 PEP 0.0006566 0.40896 2.62172
67 4FWE FAD 0.0007542 0.42612 2.6738
68 1D7O NAD 0.003976 0.42451 2.6936
69 1D7O TCL 0.003976 0.42451 2.6936
70 3LZW NAP 0.004061 0.41225 2.71084
71 1GS5 NLG 0.001693 0.40305 2.71318
72 1GS5 ANP 0.001693 0.40305 2.71318
73 1R27 MGD 0.002547 0.40095 2.73438
74 1LDM NAD 0.003543 0.41785 2.73556
75 1FIQ SAL 0.000943 0.40988 2.73973
76 1FIQ MTE 0.0008707 0.40816 2.73973
77 1ZK4 AC0 0.004183 0.4226 2.78884
78 1ZK4 NAP 0.004183 0.4226 2.78884
79 4TMK T5A 0.0197 0.40874 2.8169
80 2C7G ODP 0.002489 0.41742 2.85088
81 2C7G FAD 0.00262 0.41742 2.85088
82 1PEA ACM 0.009633 0.43312 2.85714
83 2NVK FAD 0.002227 0.4083 2.86885
84 2RH4 EMO 0.0003404 0.43986 2.88809
85 2GN4 NDP 0.0342 0.41144 2.90698
86 2GN4 UD1 0.04398 0.40809 2.90698
87 3S7O LBV 0.0001877 0.43078 2.91545
88 4DEM YS4 0.006116 0.41762 2.93333
89 3NKS FAD 0.001191 0.41292 2.93501
90 3WBF NAP 0.0004012 0.41725 2.95082
91 3WBF API 0.001965 0.40097 2.95082
92 3SFI 3SF 0.0004527 0.43027 2.9661
93 2V7T SAH 0.01086 0.41137 3.01003
94 4MOB COA 0.001954 0.40699 3.01205
95 4IVG ANP 0.005241 0.403 3.0303
96 1XHL NDP 0.001589 0.40263 3.0303
97 1ZFJ IMP 0.003129 0.40533 3.05499
98 1OAA OAA 0.001749 0.41383 3.0888
99 1JQI CAA 0.000416 0.41 3.09278
100 3UXL CFI 0.008391 0.41556 3.13316
101 4OYA 1VE 0.0016 0.44647 3.19149
102 1SB8 NAD 0.002159 0.4145 3.20856
103 1I2B USQ 0.002267 0.41883 3.21782
104 1I2B UPG 0.002267 0.41883 3.21782
105 1I2B NAD 0.002267 0.41883 3.21782
106 1R6D NAD 0.002111 0.4191 3.2641
107 1R6D DAU 0.006792 0.40069 3.2641
108 1JA9 NDP 0.004123 0.41809 3.28467
109 3GE7 AFQ 0.0007626 0.41419 3.36788
110 1VL8 NAP 0.0002216 0.43145 3.37079
111 2DTX BMA 0.0007458 0.42193 3.40909
112 4FR3 0V4 0.00517 0.41516 3.4188
113 1IG3 VIB 0.0008222 0.40894 3.42205
114 1QF5 RPL 0.0013 0.42203 3.48028
115 1QF5 GDP 0.0013 0.42203 3.48028
116 1G0N PHH 0.0004743 0.43072 3.53357
117 1G0N NDP 0.0005563 0.42497 3.53357
118 2RHW C0E 0.005606 0.4094 3.53357
119 2I7C AAT 0.001744 0.40264 3.53357
120 1GV0 NAD 0.0009983 0.40628 3.54839
121 4PLG OXM 0.001439 0.41022 3.59281
122 4PLG NAI 0.001439 0.41022 3.59281
123 2VBQ BSJ 0.0001681 0.43673 3.63636
124 1V35 NAI 0.0003361 0.43571 3.64742
125 4A8H PUW 0.001215 0.40429 3.66197
126 3HB5 NAP 0.004767 0.40359 3.66972
127 1C3V NDP 0.0009554 0.40831 3.67347
128 1P4C FMN 0.009647 0.40356 3.68421
129 2PT9 2MH 0.0002471 0.43133 3.73832
130 1H82 GZZ 0.001634 0.42766 3.81356
131 1H82 FAD 0.001459 0.4271 3.81356
132 3I0O ADP 0.0000007663 0.43956 3.83481
133 1TV5 FMN 0.003433 0.40202 3.83747
134 1RM4 NDP 0.007973 0.40262 3.85757
135 3ZEI AWH 0.0009717 0.40517 3.87097
136 1I7L ATP 0.0001629 0.41925 3.8835
137 3VPD ANP 0.0001919 0.41072 3.91459
138 3ICC NAP 0.0008881 0.41071 3.92157
139 3FXU TSU 0.000835 0.40074 3.93443
140 3GWT 066 0.001082 0.4066 3.96601
141 1NUS NMN 0.00262 0.40888 3.96825
142 2GSD NAD 0.0007742 0.41659 3.9801
143 4CS4 ANP 0.0008373 0.41794 4.0146
144 4CS4 AXZ 0.003445 0.40392 4.0146
145 3O7B SAH 0.0001316 0.40703 4.09836
146 1Z45 NAD 0.0008495 0.40849 4.09982
147 3OIG NAD 0.006642 0.40542 4.13534
148 1ME8 RVP 0.004715 0.42069 4.17495
149 1Q0H NDP 0.0002891 0.44431 4.18719
150 1Q0H FOM 0.0005247 0.43349 4.18719
151 1DR1 NAP 0.002757 0.40096 4.2328
152 1DR1 HBI 0.002757 0.40096 4.2328
153 1RHC F42 ACN 0.0005812 0.41371 4.24242
154 2BII MTV 0.0003819 0.4079 4.24528
155 2GJN NIS 0.0008972 0.40473 4.26829
156 3WSJ MK1 0.003948 0.40554 4.31034
157 1M9H NAD 0.0005394 0.41163 4.31655
158 2EWM NAD 0.0002982 0.42439 4.41767
159 1SAY PYR 0.02532 0.40669 4.43213
160 3UC5 ATP 0.007699 0.40246 4.4586
161 3V91 UPG 0.001962 0.41592 4.46735
162 3FC4 EDO 0.001225 0.42731 4.63458
163 1ZK7 FAD 0.0008937 0.42566 4.63458
164 4USQ FAD 0.001683 0.4044 4.70914
165 1LGT BP3 0.01104 0.42184 4.7138
166 2R14 TXD 0.0005118 0.41693 4.77454
167 4NVP 7CH 0.0004862 0.42315 4.78469
168 2C9O ADP 0.001323 0.43586 4.82456
169 1GR0 NAD 0.003216 0.42445 4.90463
170 4IEN GDP 0.0005764 0.4123 4.90798
171 1D6H COA 0.003866 0.40224 4.90956
172 1EDO NAP 0.005714 0.41298 4.91803
173 1RM0 D6P 0.0008293 0.42963 4.99109
174 2NXW TPP 0.0004408 0.42044 4.99109
175 3SJU NDP 0.0007365 0.41191 5.01792
176 3L0E G58 0.001031 0.40126 5.13834
177 3O03 NAP 0.006229 0.40499 5.15464
178 3DCM SAM 0.0000798 0.41727 5.20833
179 3JYN NDP 0.00004813 0.45276 5.23077
180 4QED NAP 0.0006833 0.41148 5.24194
181 1T26 GBD 0.001057 0.45123 5.2795
182 1T26 NAI 0.001057 0.45123 5.2795
183 3TI8 LNV 0.001701 0.41008 5.31646
184 1X1T NAD 0.00318 0.42341 5.38462
185 1YB5 NAP 0.0003024 0.4285 5.41311
186 4CKU P2F 0.003848 0.40592 5.47112
187 1FL2 FAD 0.0001196 0.44947 5.48387
188 1KOL NAD 0.002542 0.40098 5.52764
189 3K3K A8S 0.0001404 0.41137 5.6872
190 1VQ2 DDN 0.007444 0.40503 5.69948
191 4JTA NAP 0.00789 0.40911 5.70571
192 4P53 NAI 0.0004068 0.41546 5.71429
193 3I3X U22 0.002044 0.41531 5.79151
194 3EAU PDN 0.003871 0.42383 5.8104
195 3EAU NDP 0.003871 0.42383 5.8104
196 1VDC FAD 0.0002309 0.44765 6.00601
197 4DQ2 BTX 0.0002501 0.42369 6.09756
198 3ZOD HQE 0.0001808 0.42472 6.28272
199 3ZOD FMN 0.0001808 0.42472 6.28272
200 4TSK NDP 0.003259 0.41486 6.28571
201 1H2B NAJ 0.0006319 0.41682 6.40669
202 1TIW FAD 0.002618 0.4028 6.41711
203 1TIW TFB 0.002618 0.4028 6.41711
204 2J07 HDF 0.003041 0.41029 6.42857
205 2J07 FAD 0.003041 0.41029 6.42857
206 2QQ0 TMP 0.0002878 0.42488 6.52174
207 2QQ0 ADP 0.0002878 0.42488 6.52174
208 2QQ0 THM 0.0005508 0.41292 6.52174
209 2G86 UMP 0.002575 0.41276 6.64557
210 2GDZ NAD 0.001502 0.40067 6.74157
211 2R40 EPH 0.0001975 0.42931 6.76692
212 3KMZ EQO 0.0004477 0.4108 6.76692
213 2QTR NXX 0.0009089 0.409 6.87831
214 1G8S MET 0.00529 0.43263 6.95652
215 1H6C SIN 0.002672 0.40358 7.15935
216 4RJK TPP 0.00025 0.42206 7.35552
217 1UNB AKG 0.003903 0.40162 7.3955
218 1UNB PN1 0.004708 0.40162 7.3955
219 2BTO GTP 0.001857 0.40772 7.40741
220 1LTH NAD 0.001684 0.42168 7.52351
221 1GEE NAD 0.0006416 0.41381 7.66284
222 2AE2 NAP 0.001351 0.41448 7.69231
223 2AE2 PTO 0.001351 0.41448 7.69231
224 2RDT FMN 0.00143 0.4258 7.75194
225 1BGQ RDC 0.000238 0.42102 8
226 3KO8 NAD 0.0009117 0.41035 8.01282
227 2YVF FAD 0.00153 0.42867 8.08823
228 2YVF NAD 0.001605 0.42867 8.08823
229 4QN6 LNV 0.002422 0.40281 8.18414
230 1NNU NAD 0.01364 0.40476 8.33333
231 1KDK DHT 0.0001292 0.41828 8.47458
232 4W6Z 8ID 0.0009162 0.41545 8.64553
233 2C1Q BTN 0.001926 0.40829 8.73016
234 1V2X SAM 0.00003754 0.42839 8.76289
235 3NJQ NJQ 0.001132 0.4 8.80829
236 2BJF DXC 0.002808 0.40494 8.81459
237 1M5B BN1 0.001039 0.43226 9.12547
238 3FPZ AHZ 0.01622 0.40095 9.20245
239 2OYS FMN 0.0002311 0.40821 9.50413
240 3E5H GNP 0.0005468 0.40637 9.55056
241 1V7R CIT 0.01505 0.43787 9.67742
242 3Q9T FAY 0.0005886 0.42416 9.80392
243 2O4J VD4 0.0005355 0.4101 10.274
244 2FR6 URI 0.0001948 0.40551 10.274
245 1EP2 ORO 0.0003274 0.42738 10.728
246 1EP2 FMN 0.001051 0.40258 10.728
247 4CMF PXG 0.002936 0.41166 11.1801
248 2GJ3 FAD 0.0005253 0.40039 12.5
249 4NAT 2W5 0.001035 0.41492 15
250 4NAT ADP 0.01298 0.40554 15
251 3CIP ATP 0.003238 0.40386 15.625
252 4B8V NDG NAG NAG NAG 0.001062 0.40087 16.2281
253 1EXB NDP 0.01038 0.40479 16.5049
254 2XBP ATP 0.00485 0.40118 16.8142
255 3MB5 SAM 0.006035 0.40089 18.8235
256 3B1J NAD 0.0001266 0.43463 20
257 1K27 MTM 0.0005622 0.41707 20.1413
258 2CSN CKI 0.0001773 0.4232 20.8754
259 2HV8 GTP 0.000759 0.40201 21.5116
260 3DDC GNP 0.0009825 0.40028 27.1084
261 3E8N VRA 0.0005989 0.42843 30.4985
262 3E8N ATP 0.0005989 0.42843 30.4985
263 4GYW UDP 0.0009874 0.40924 35.7143
264 4UAL 3FV 0.00000000002965 0.58597 38.9021
265 2F2U M77 0.00000000001461 0.54943 40.0498
266 2R5T ANP 0.000000002766 0.55195 43.6997
267 2XK9 XK9 0.0007214 0.41629 44.0994
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