Receptor
PDB id Resolution Class Description Source Keywords
4GUE 1.8 Å EC: 2.7.11.1 STRUCTURE OF N-TERMINAL KINASE DOMAIN OF RSK2 WITH FLAVONOID QUERCITRIN MUS MUSCULUS SERINE/THREONINE KINASE DOMAIN TRANSFERASE-TRANSFERASE INHICOMPLEX
Ref.: IDENTIFICATION OF QUERCITRIN AS AN INHIBITOR OF THE RIBOSOMAL KINASE (RSK): STRUCTURE OF ITS COMPLEX WI N-TERMINAL DOMAIN OF RSK2 AT 1.8 A RESOLUTION. ACTA CRYSTALLOGR.,SECT.D V. 69 266 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:402;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
QCT A:401;
Valid;
none;
Kd = 5.8 uM
448.377 C21 H20 O11 C[C@H...
SO4 A:403;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NW6 1.74 Å EC: 2.7.11.1 RSK2 N-TERMINAL KINASE IN COMPLEX WITH 2-AMINO-7-SUBSTITUTED BENZOXAZOLE COMPOUND 27 HOMO SAPIENS KINASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: 2-AMINO-7-SUBSTITUTED BENZOXAZOLE ANALOGS AS POTENT INHIBITORS. BIOORG.MED.CHEM.LETT. V. 24 1592 2014
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 107 families.
1 3UBD Kd = 2.9 uM SL0 C25 H24 O12 CC1C(C(C(C....
2 4GUE Kd = 5.8 uM QCT C21 H20 O11 C[C@H]1[C@....
3 3G51 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
4 4NUS ic50 = 0.005 uM 2NK C22 H21 F2 N3 O CN1CCN(CC1....
5 4NW6 ic50 = 0.004 uM 2NS C23 H20 N4 O4 COc1cc(cc(....
6 4NW5 ic50 = 0.02 uM 2NR C23 H21 F N2 O5 COc1cccc(c....
7 4EL9 - AFE C21 H20 O10 C[C@H]1[C@....
8 5D9L ic50 = 0.024 uM 583 C15 H12 N2 O2 c1cc(ccc1c....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 82 families.
1 2Z7S - P01 C19 H25 Cl N6 O CC(C)[C@H]....
2 2Z7Q - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
3 2Z7R ic50 = 3 nM STU C28 H26 N4 O3 C[C@@]12[C....
4 3UBD Kd = 2.9 uM SL0 C25 H24 O12 CC1C(C(C(C....
5 4GUE Kd = 5.8 uM QCT C21 H20 O11 C[C@H]1[C@....
6 3G51 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
7 4NUS ic50 = 0.005 uM 2NK C22 H21 F2 N3 O CN1CCN(CC1....
8 4NW6 ic50 = 0.004 uM 2NS C23 H20 N4 O4 COc1cc(cc(....
9 4NW5 ic50 = 0.02 uM 2NR C23 H21 F N2 O5 COc1cccc(c....
10 4EL9 - AFE C21 H20 O10 C[C@H]1[C@....
11 5D9L ic50 = 0.024 uM 583 C15 H12 N2 O2 c1cc(ccc1c....
12 4L3L - 5FI C19 H21 F3 N6 CCc1cncnc1....
13 3WE4 ic50 = 15 nM 5FI C19 H21 F3 N6 CCc1cncnc1....
14 3WF7 ic50 = 206 nM FS9 C18 H17 F3 N6 O c1cc(cc(c1....
15 4L3J - 5FI C19 H21 F3 N6 CCc1cncnc1....
16 3WF6 ic50 = 33 nM FZ9 C18 H16 N6 c1ccc2c(c1....
50% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 55 families.
1 2YM8 ic50 = 0.013 uM YM8 C19 H19 Cl N6 O C[C@H](CN(....
2 2CGW ic50 = 17.3 uM 3C3 C9 H15 N9 O2 CCCn1c(nc(....
3 3F9N ic50 = 1.3 uM 38M C29 H35 Cl N4 O2 S CCCC[C@@H]....
4 4JIK ic50 = 0.039 uM 1KO C18 H19 Cl N6 O c1cc(ccc1c....
5 4QYH ic50 = 0.0013 uM 3DX C22 H20 N6 CN1CCN(CC1....
6 2BRB Ki = 13.7 uM PFQ C20 H17 N3 O2 c1ccc(cc1)....
7 3PA3 ic50 = 1 nM C70 C18 H18 Cl N5 O S c1cc(ccc1c....
8 2YER ic50 = 0.02 uM TQ1 C15 H12 N4 O2 c1cc([nH]c....
9 3NLB ic50 = 35 nM 5BE C21 H28 N6 O Cc1c(c([nH....
10 3JVR Ki = 1.89 uM AGX C16 H13 Cl2 N3 O2 C[C@@H](c1....
11 2WMX ic50 = 0.86 uM ZY6 C17 H19 N5 O c1ccc(cc1)....
12 1SZM ic50 = 6.35 uM BI4 C27 H26 N4 O2 C[N@]1CCC[....
13 2HY0 ic50 = 0.65 nM 306 C26 H25 N5 O c1cc2c(cc1....
14 5LVO - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
15 4XX9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
16 2XCK ic50 = 713 nM MH4 C29 H33 N9 O Cc1cc(ccn1....
17 2PE1 ic50 = 6 nM 517 C15 H14 N4 O2 CC(c1ccc[n....
18 3RWP Ki = 0.6 nM ABQ C24 H24 F N7 O2 CC(C)n1cc(....
19 3NAX - MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
20 3QCQ ic50 = 0.00000001 M 3Q0 C13 H15 N7 CCNc1cc(nc....
21 4A06 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
22 2UW9 - GVP C20 H20 Cl N3 c1cc(ccc1c....
23 2JDR ic50 = 0.5 nM L20 C24 H23 N5 O Cc1c2cc(cc....
24 3UBD Kd = 2.9 uM SL0 C25 H24 O12 CC1C(C(C(C....
25 4GUE Kd = 5.8 uM QCT C21 H20 O11 C[C@H]1[C@....
26 3G51 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
27 3QKK - SMH C28 H38 N2 O7 S CCOCCN(C[C....
28 4EKL ic50 = 5 nM 0RF C24 H32 Cl N5 O2 C[C@@H]1C[....
29 3WF5 ic50 = 81 nM FZ8 C17 H17 N7 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: QCT; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 QCT 1 1
2 AFE 0.786667 1
3 RUT 0.764045 0.833333
4 SL0 0.55914 0.918919
5 QUE 0.481013 0.885714
6 7CA 0.442308 0.795455
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NW6; Ligand: 2NS; Similar sites found: 231
This union binding pocket(no: 1) in the query (biounit: 4nw6.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4LO2 GAL BGC 0.01423 0.42158 None
2 2UYN 2KT 0.03657 0.40403 None
3 2V58 LZJ 0.00415 0.40798 1.54799
4 1IA9 ANP 0.00001365 0.53997 1.78571
5 3P7N FMN 0.01302 0.40172 1.93798
6 5W2I ADP 0.0003065 0.41396 1.94553
7 5W2I I3P 0.0003065 0.41396 1.94553
8 4OCJ NDG 0.00005223 0.47405 2.16718
9 1INN MET 0.04034 0.40611 2.40964
10 2GMH BHG 0.00943 0.43393 2.47678
11 2Q7D ANP 0.001088 0.43206 2.47678
12 3W0O ADP 0.0004268 0.42636 2.47678
13 3W0O HY0 0.0004268 0.42636 2.47678
14 1GSA ADP 0.00001784 0.45142 2.53165
15 2IO8 ADP 0.0003728 0.41016 2.78638
16 5MW8 ATP 0.000001874 0.48255 3.09598
17 1ZP9 ATP 0.000002292 0.44502 3.10078
18 1ZTH ADP 0.000001287 0.43447 3.10078
19 4OCV ANP 0.00007883 0.4216 3.16623
20 1RL4 BRR 0.02383 0.41304 3.19149
21 2YW2 ATP 0.003801 0.42557 3.40557
22 3TM0 ANP 0.001213 0.41563 3.42205
23 3TM0 B31 0.00132 0.41018 3.42205
24 5GZ9 ANP 0.000000009083 0.55573 3.60656
25 3SHR CMP 0.008815 0.43117 3.67893
26 5MRH Q9Z 0.02397 0.41291 3.71517
27 4R78 AMP 0.00001064 0.41274 3.71517
28 3DNT ATP 0.0007231 0.40387 3.71517
29 4ZS4 ATP 0.00001366 0.44259 3.90879
30 4ANW O92 0.00169 0.41028 4.02477
31 5ML3 DL3 0.002993 0.40717 4.02685
32 3OCP CMP 0.0007374 0.48578 4.31655
33 2PUL ACP 0.00003826 0.41454 4.33437
34 4JH6 FCN 0.03438 0.40466 4.34783
35 3ZJX BOG 0.03062 0.41327 4.49827
36 1I7L ATP 0.0004631 0.40725 4.53074
37 5I35 ANP 0.00001267 0.43264 4.64396
38 1PK8 ATP 0.0008841 0.4016 4.64396
39 3PDT ADP 0.00003571 0.41611 4.72727
40 5K2M ADP 0.000738 0.4017 4.7619
41 2AQX ATP 0.0004005 0.40247 4.84429
42 5IQD RIO 0.0001958 0.45222 4.91803
43 5IQD GNP 0.0001805 0.45222 4.91803
44 4DFU QUE 0.01746 0.42446 5.2795
45 3VPB ADP 0.000211 0.46468 5.35714
46 4PU5 ANP 0.0002769 0.46765 5.57276
47 2X3J ATP 0.007962 0.41126 5.88235
48 1W6P NDG GAL 0.01513 0.42954 5.97015
49 1AUA BOG 0.005821 0.44996 6.08108
50 4WW7 AMP 0.000001094 0.48249 6.19195
51 2PYW ADP 0.00003133 0.43253 6.19195
52 5IGI ZIT 0.003181 0.40616 6.31229
53 5IGI GMP 0.002966 0.40616 6.31229
54 4GYI ADP 0.0001001 0.52321 6.50155
55 3ORQ ADP 0.003672 0.42624 6.50155
56 1TQP ATP 0.00003982 0.4454 6.73759
57 3TDV GDP 0.000002227 0.45767 7.51634
58 4NVP 7CH 0.008881 0.42292 7.6555
59 4UWH JXM 0.007785 0.42569 8.04954
60 4KU7 PCG 0.02983 0.4006 8.49673
61 4O1P ANP 0.00000003469 0.50442 8.66873
62 4GGZ BTN 0.01235 0.41972 8.69565
63 4IX4 ADP 0.000008142 0.4526 8.97833
64 3PUR 2HG 0.0467 0.40286 8.97833
65 4JNJ BTN 0.01666 0.40963 9.56522
66 1U4J MAN 0.002589 0.43032 10.1695
67 3LXI CAM 0.02071 0.42231 10.5263
68 3DGY 2GP 0.02635 0.41545 11.3402
69 4OAV ACP 0.0000000116 0.50611 11.7647
70 4AZW ATP 0.00002019 0.44061 11.7647
71 5C4L 4XR 0.0001428 0.44705 12.1495
72 5C4L SIS 0.001371 0.4111 12.1495
73 4AXD ANP 0.00003141 0.48245 12.3839
74 3UDZ ADP 0.000002855 0.45515 12.3839
75 3T50 FMN 0.009172 0.4117 12.5
76 2PR5 FMN 0.005913 0.42038 13.6364
77 4CYI ATP 0.000002927 0.45851 13.9319
78 4Q5H ANP 0.000005374 0.56472 18.3908
79 5CKW ANP 0.000004574 0.42275 21.3622
80 5KO1 6UY 0.0000002865 0.46997 23.3216
81 3VHE 42Q 0.0000003047 0.53823 24.7678
82 3LQV ADE 0.01523 0.41619 25.2174
83 3GNI ATP 0.00000002262 0.65782 26.0062
84 5C03 AGS 0.000001038 0.46904 26.6254
85 4WOV 3SM 0.000004557 0.43377 27.1293
86 4YZC STU 0.000000003374 0.63128 27.5542
87 3HAV ATP 0.0006776 0.41045 28.4281
88 5T8O 76Z 0.000000007359 0.67949 28.7926
89 1U5R ATP 0.00000002259 0.50222 30.3406
90 3H9R TAK 0.000001266 0.42275 30.6502
91 2QLU ADE 0.0000001388 0.71079 30.8917
92 5MY8 RXZ 0.000004286 0.47812 30.9598
93 4BKJ STI 0.0002619 0.41886 32.0635
94 3UIM ANP 0.000000001576 0.54551 32.1981
95 4BTK DTQ 0.0000003606 0.48626 32.1981
96 5LPZ ADP 0.000000005455 0.52872 32.8173
97 4CRL C1I 0.000008469 0.49759 32.8173
98 2CSN CKI 0.000000002459 0.59669 32.9966
99 4XH0 ADP 0.000003643 0.62535 33.1269
100 3LXN MI1 0.00000000009552 0.59651 33.3333
101 4NST ADP 0.00000003187 0.50978 33.4365
102 2WU6 DKI 0.00000005152 0.53114 33.7461
103 5EFQ ADP 0.00000002028 0.51356 33.7461
104 4Y85 499 0.00000008111 0.48699 33.7461
105 5JGA 6KC 0.000000005285 0.61503 33.9683
106 1VJY 460 0.000000001042 0.64125 33.9934
107 4KBA 1QM 0.000002248 0.53572 34.139
108 4FL3 ANP 0.00000001017 0.66508 34.3653
109 4IZY 1J2 0.0000002766 0.49535 34.6749
110 4UX9 ANP 0.0000000006919 0.72512 34.9845
111 3E8N ATP 0.00000001797 0.61662 35.2941
112 5LXC 7AA 0.0000000004073 0.53635 35.2941
113 3E8N VRA 0.0004007 0.48025 35.2941
114 5LPB ADP 0.00000006149 0.46481 35.473
115 4GJ3 0XP 0.00000000002099 0.69661 35.7616
116 2H8H H8H 0.000000001318 0.54469 35.9133
117 5X8I SQZ 0.000000001521 0.53948 35.9133
118 1Y57 MPZ 0.0000002308 0.51108 35.9133
119 5EKO N17 0.0002494 0.40763 35.9133
120 3KMW ATP 0.0000653 0.40762 36.5314
121 5BYZ 4WE 0.0000003366 0.54298 36.5325
122 1CM8 ANP 0.00000001193 0.5116 36.5325
123 3PP0 03Q 0.00000000407 0.65175 36.8421
124 3TTI KBI 0.00000001192 0.62622 36.8421
125 4IDT T28 0.0000000000332 0.57372 36.8421
126 4WHZ 3NL 0.0000003439 0.57114 36.8421
127 3ALN ANP 0.00000001715 0.53144 36.8421
128 4CLI 5P8 0.000004443 0.52217 36.8421
129 3PTG 932 0.0000000375 0.46468 36.8421
130 3C1X CKK 0.000212 0.40478 36.8421
131 5NKB 8ZT 0.0000008479 0.48376 37.2549
132 5EOB 5QQ 0.0000001745 0.58959 37.6176
133 3HMO STU 0.00000008389 0.65684 37.7709
134 5HCY 60D 0.00000004187 0.60068 37.7709
135 3VRY B43 0.000002471 0.54428 37.7709
136 4E1Z 0MX 0.000000005366 0.56237 37.8007
137 4QMN DB8 0.000001071 0.5348 38.0645
138 2XVD AS6 0.0000006005 0.52465 38.0795
139 3GC8 B45 0.00000006156 0.63101 38.0805
140 4E93 GUI 0.00000003853 0.58294 38.0805
141 3KRL KRL 0.000000223 0.49785 38.0805
142 5AWM ANP 0.00000001475 0.47809 38.0805
143 3KRR DQX 0.000000002097 0.67747 38.3051
144 3E7O 35F 0.000003968 0.50808 38.3901
145 4CFU 2WC 0.000000001144 0.75593 38.6139
146 5MJA 7O3 0.000000253 0.46314 38.6885
147 2JLD AG1 0.000000002906 0.61512 38.6997
148 3F7Z 34O 0.00000001267 0.51926 38.6997
149 3ZRM ZRM 0.000001095 0.46309 38.6997
150 4NM5 ADP 0.001419 0.43099 38.6997
151 5HQ0 LZ9 0.0000000005307 0.57513 38.7417
152 4BCQ TJF 0.00000003764 0.46916 38.8704
153 4BCM T7Z 0.0000003977 0.42601 38.8704
154 4BCN T9N 0.0000000009873 0.77065 39
155 4U0I 0LI 0.0000065 0.4952 39.0476
156 2BPM 529 0.00000001363 0.50738 39.1586
157 4Y93 746 0.0000003619 0.5175 39.3189
158 5LMK 6ZK 0.00000002852 0.48965 39.3939
159 3NW7 LGV 0.0000001314 0.58456 39.4137
160 4P5Z Q7M 0.000004956 0.51295 39.6285
161 5U6C 7YS 0.00000006389 0.52499 39.6825
162 4BHN BH9 0.00000000004937 0.60367 39.9381
163 1OPK P16 0.000001075 0.52391 39.9381
164 4ASE AV9 0.000001002 0.50826 39.9381
165 5HES 032 0.00000004411 0.52032 40.0651
166 4YMJ 4EJ 0.00000004267 0.43594 40.1316
167 4AT3 LTI 0.000004058 0.49898 40.4682
168 5JKG 6LF 0.0000005247 0.55003 40.5145
169 2Y6O 1N1 0.0000002334 0.50095 40.5498
170 5CEO 50D 0.000002911 0.45365 40.6667
171 4AG8 AXI 0.0000001259 0.53989 40.8228
172 4H3Q ANP 0.000000009739 0.55674 40.8669
173 3LXK MI1 0.000000001642 0.60814 40.9786
174 4QTB 38Z 0.00000007033 0.55675 41.1765
175 4H3P ANP 0.00000001259 0.52113 41.1765
176 3G5D 1N1 0.00000001251 0.63664 41.2587
177 5N87 N66 0.0000001103 0.57203 41.4861
178 2WEL K88 0.0000001626 0.41386 41.4861
179 5BVE 4VG 0.0000000009512 0.6887 41.7957
180 3GQI ACP 0.00000000231 0.53354 42.1053
181 2F57 23D 0.0000001131 0.47922 42.2713
182 5JFS 6K0 0.0000006107 0.55087 42.5325
183 4EWH T77 0.0000000003385 0.63106 42.5455
184 5UR1 YY9 0.0000002436 0.56945 42.7653
185 5VC5 96M 0.0000001204 0.54314 42.9066
186 3PLS ANP 0.00000001256 0.51123 42.953
187 2X2M X2M 0.0000000008682 0.57578 42.9936
188 2PVF ACP 0.000000001079 0.536 43.0341
189 5HX8 66P 0.000000008238 0.57738 43.0464
190 3SLS ANP 0.000000003364 0.56302 43.0921
191 2A19 ANP 0.00000003801 0.70274 43.3099
192 1OUK 084 0.00003219 0.52966 43.3437
193 5USZ SKE 0.00000004002 0.56093 43.5986
194 4K33 ACP 0.000000003007 0.54351 43.6533
195 4LOO SB4 0.0000007555 0.46494 43.6533
196 4D2S DYK 0.0000001598 0.45477 43.662
197 2B9I ADP 0.000000008325 0.69477 43.9628
198 2B9H ADP 0.00000001039 0.5282 43.9628
199 2B9F ADP 0.000000007356 0.52449 43.9628
200 2B9J ADP 0.000000004553 0.52387 43.9628
201 5TA6 79D 0.000001025 0.50984 43.9628
202 3FC2 IBI 0.0003423 0.4676 43.9628
203 3IGO ANP 0.00000001222 0.66161 44.2724
204 3RI1 3RH 0.0000003077 0.52499 44.4089
205 3SXF BK5 0.00000009109 0.57318 44.8916
206 4YLL 4E3 0.0000004203 0.50539 44.8916
207 3BZ3 YAM 0.0000005186 0.44288 44.9275
208 1BYG STU 0.00000000118 0.5269 44.964
209 3BU5 ATP 0.000000009441 0.52417 45.098
210 2OFV 242 0.000001928 0.52517 45.1264
211 2HK5 1BM 0.0000002082 0.50126 45.1852
212 3HZT J60 0.00000003527 0.46171 45.2012
213 1ZY5 ANP 0.000001676 0.45052 45.2145
214 3EKK GS2 0.000000007826 0.61745 45.2769
215 1U59 STU 0.000000001231 0.54775 45.6446
216 5H2U 1N1 0.000001089 0.46274 45.6929
217 5TO8 7FM 0.0000007019 0.54691 45.7447
218 4CSV STI 0.00001367 0.44956 45.8182
219 3SXS PP2 0.00000001081 0.67207 45.8955
220 2ZV2 609 0.000000005805 0.74403 45.9732
221 5DA3 58V 0.00000001143 0.4827 46.0377
222 5FBN 5WF 0.0000003898 0.54948 46.8635
223 5UOX 8GY 0.00000000003027 0.62231 47.9705
224 3O0G 3O0 0.00000000137 0.53038 48.2877
225 1UNH IXM 0.000000003314 0.50207 48.2877
226 4L9I 8PR 0.0000004783 0.47104 48.2972
227 4TWP AXI 0.00000009436 0.58861 48.3395
228 4F4P 0SB 0.0000003477 0.58255 48.3517
229 3SRV S19 0.000000000761 0.54488 48.7365
230 4XLI 1N1 0.0000001751 0.47706 48.8806
231 4RFM 3P6 0.0000386 0.49061 49.6241
232 1K3A ACP 0.000000106 0.47121 50
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