Receptor
PDB id Resolution Class Description Source Keywords
3E5A 2.3 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF AURORA A IN COMPLEX WITH VX-680 AND TPX HOMO SAPIENS AURORA A SERINE/THREONINE-PROTEIN KINASE COFACTOR TPX2 VINHIBITOR PHOSPHORYLATION ATP-BINDING CELL CYCLE NUCLEOBINDING PHOSPHOPROTEIN TRANSFERASE NUCLEUS
Ref.: MODULATION OF KINASE-INHIBITOR INTERACTIONS BY AUXI PROTEIN BINDING: CRYSTALLOGRAPHY STUDIES ON AURORA INTERACTIONS WITH VX-680 AND WITH TPX2. PROTEIN SCI. V. 17 1791 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:600;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
VX6 A:500;
Valid;
none;
Ki = 5.9 nM
464.586 C23 H28 N8 O S Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3E5A 2.3 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF AURORA A IN COMPLEX WITH VX-680 AND TPX HOMO SAPIENS AURORA A SERINE/THREONINE-PROTEIN KINASE COFACTOR TPX2 VINHIBITOR PHOSPHORYLATION ATP-BINDING CELL CYCLE NUCLEOBINDING PHOSPHOPROTEIN TRANSFERASE NUCLEUS
Ref.: MODULATION OF KINASE-INHIBITOR INTERACTIONS BY AUXI PROTEIN BINDING: CRYSTALLOGRAPHY STUDIES ON AURORA INTERACTIONS WITH VX-680 AND WITH TPX2. PROTEIN SCI. V. 17 1791 2008
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 107 families.
1 3E5A Ki = 5.9 nM VX6 C23 H28 N8 O S Cc1cc([nH]....
2 1OL5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 3HA6 ic50 = 2.1 uM 2JZ C28 H26 F N7 O2 COc1ccc(cc....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 82 families.
1 3E5A Ki = 5.9 nM VX6 C23 H28 N8 O S Cc1cc([nH]....
2 1OL5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 3HA6 ic50 = 2.1 uM 2JZ C28 H26 F N7 O2 COc1ccc(cc....
4 5LXM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 55 families.
1 3E5A Ki = 5.9 nM VX6 C23 H28 N8 O S Cc1cc([nH]....
2 1OL5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 3HA6 ic50 = 2.1 uM 2JZ C28 H26 F N7 O2 COc1ccc(cc....
4 5LXM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: VX6; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 VX6 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3E5A; Ligand: VX6; Similar sites found: 199
This union binding pocket(no: 1) in the query (biounit: 3e5a.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2I0D MUT 0.02349 0.40404 None
2 3VPB ADP 0.0002606 0.45087 2.23881
3 3VPC ADP 0.001387 0.41252 2.23881
4 1ZTH ADP 0.00007844 0.42768 2.32558
5 1ZP9 ATP 0.0002637 0.41901 2.32558
6 1O68 KIV 0.0316 0.40305 2.61194
7 3K5I ADP 0.0003931 0.4281 2.98507
8 2VQD AP2 0.0006624 0.42105 2.98507
9 2R7K AMZ 0.005146 0.40345 2.98507
10 4U98 ACP 0.0002645 0.4237 3.35821
11 2VPQ ANP 0.001055 0.41979 3.73134
12 4OCV ANP 0.001053 0.41112 3.73134
13 4ZS4 ATP 0.00007382 0.45021 4.10448
14 3PDT ADP 0.0001221 0.42618 4.10448
15 5K2M ADP 0.0009357 0.42547 4.10448
16 5MW8 ATP 0.0004007 0.43569 4.47761
17 3ETH ATP 0.001171 0.41379 5.22388
18 1GSA ADP 0.00003523 0.47696 6.71642
19 5NCY 8TK 0.00113 0.43175 6.81818
20 2PUL ACP 0.0001755 0.42946 6.81818
21 1PK8 ATP 0.001277 0.42324 7.08955
22 1AUX AGS 0.000372 0.42113 7.08955
23 4AXD ANP 0.0009678 0.44396 8.20895
24 3UDZ ADP 0.0003156 0.42514 8.20895
25 3TDV GDP 0.0006274 0.41098 8.20895
26 1TQP ATP 0.0006866 0.43068 9.09091
27 4PU5 ANP 0.002141 0.40798 9.09091
28 2V58 LZJ 0.007018 0.41375 9.32836
29 4Q5H ANP 0.0009935 0.40759 10.2564
30 3VPD ANP 0.002505 0.40093 10.4478
31 5IQD GNP 0.009919 0.40031 10.8209
32 4R78 AMP 0.000303 0.40202 11.3636
33 4WW7 AMP 0.0002775 0.43715 11.8774
34 2JJK R15 0.01096 0.40631 12.6866
35 4LO2 GAL BGC 0.006374 0.43303 13.6364
36 4CYI ATP 0.00006301 0.45763 15.9091
37 1I7L ATP 0.0007998 0.42797 15.9091
38 3DNT ATP 0.001812 0.4141 15.9091
39 1IA9 ANP 0.0003968 0.4246 17.1642
40 4GYI ADP 0.0006412 0.40127 17.5373
41 4ANW O92 0.0001744 0.46809 18.1818
42 3WO0 ALA 0.005781 0.41128 18.1818
43 4AZW ATP 0.00128 0.40721 18.2836
44 5GZ9 ANP 0.000001118 0.53362 19.403
45 4OAV ACP 0.0000006223 0.50867 19.403
46 5EQY 5RA 0.001278 0.44756 20.4545
47 3V4S ATP 0.001587 0.40878 20.4545
48 3V4S ADP 0.006146 0.40791 20.4545
49 5TT6 ATP 0.002036 0.40345 20.4545
50 5CKW ANP 0.00006496 0.42127 20.5224
51 5LXT GDP 0.02911 0.41015 23.0769
52 3W0O HY0 0.0004633 0.44758 25
53 3W0O ADP 0.0004633 0.44758 25
54 3VHE 42Q 0.000005206 0.52719 26.1194
55 2PYW ADP 0.0002471 0.43441 27.2727
56 5I35 ANP 0.0001313 0.43292 27.2727
57 4WOV 3SM 0.000001328 0.48046 27.6119
58 5C03 AGS 0.0000347 0.45245 27.6119
59 4O1P ANP 0.0000003021 0.52653 29.5455
60 1T36 ADP 0.001605 0.42252 29.5455
61 5VZ0 ADP 0.001091 0.40055 29.5455
62 4OCJ NDG 0.004415 0.41621 31.8182
63 4KU7 PCG 0.0211 0.40039 31.8182
64 4E1Z 0MX 0.00000008315 0.57589 33.5821
65 4GJ3 0XP 0.00000002176 0.62669 33.9552
66 3LXN MI1 0.000000492 0.53436 33.9552
67 4XH0 ADP 0.000003787 0.43075 33.9552
68 5LPZ ADP 0.000000306 0.52751 34.7015
69 3GNI ATP 0.000003544 0.50055 34.7015
70 3KMW ATP 0.0001123 0.43334 34.7015
71 5NKB 8ZT 0.0000001402 0.61061 35.4478
72 5LPB ADP 0.000002273 0.47437 35.4478
73 5HX8 66P 0.0000001262 0.58606 35.8209
74 2XVD AS6 0.0000002152 0.58145 35.8209
75 4IDT T28 0.0000001558 0.52657 35.8209
76 2IO8 ADP 0.0005892 0.43252 36.3636
77 2Y6O 1N1 0.00000103 0.52816 36.9403
78 5LXC 7AA 0.0000003209 0.51095 36.9403
79 5T8O 76Z 0.000003406 0.50143 36.9403
80 3UIM ANP 0.000005187 0.48415 36.9403
81 4P5Z Q7M 0.0000003193 0.59034 38.0597
82 1VJY 460 0.000002589 0.54344 38.4328
83 4BTK DTQ 0.00001069 0.47361 38.6364
84 3E8N ATP 0.0000004592 0.59336 38.806
85 4FL3 ANP 0.00000003641 0.58335 38.806
86 2H8H H8H 0.00000002437 0.56275 38.806
87 2CSN CKI 0.0000008392 0.55295 38.806
88 4CRL C1I 0.00001477 0.51398 38.806
89 3E8N VRA 0.0006995 0.48857 38.806
90 4KBA 1QM 0.001199 0.42763 38.806
91 4EWH T77 0.000000003231 0.65287 39.1791
92 5KO1 6UY 0.0000007899 0.50546 39.1791
93 3SRV S19 0.0000001679 0.53139 39.3502
94 4AT3 LTI 0.00000004344 0.61207 39.5522
95 5USZ SKE 0.0000003955 0.56844 39.9254
96 4F4P 0SB 0.0000005557 0.60548 39.9267
97 4RFM 3P6 0.0000001105 0.62447 40.6015
98 1Y57 MPZ 0.0000001075 0.57296 40.6716
99 5MY8 RXZ 0.000003805 0.52432 40.6716
100 3PP0 03Q 0.00009096 0.47108 40.6716
101 3C1X CKK 0.00007043 0.45774 40.6716
102 1PHK ATP 0.00000284 0.50018 40.9091
103 5MJA 7O3 0.000003667 0.47747 40.9091
104 4CLI 5P8 0.00000001009 0.66276 41.0448
105 5EOB 5QQ 0.0000002984 0.61252 41.0448
106 3G5D 1N1 0.0000001215 0.63097 41.4179
107 3GC8 B45 0.000001639 0.52091 41.4179
108 4IX4 ADP 0.00001013 0.48585 41.4179
109 4BKJ STI 0.0029 0.40898 41.4179
110 5H2U 1N1 0.000005767 0.48385 41.573
111 5EKO N17 0.001913 0.4072 41.791
112 5DA3 58V 0.000001594 0.47962 41.8868
113 2OFV 242 0.000008999 0.52623 42.1642
114 4YLL 4E3 0.00000572 0.50755 42.1642
115 3H9R TAK 0.000003473 0.45914 42.1642
116 3PLS ANP 0.00000003431 0.55192 42.5373
117 5U6C 7YS 0.0000003308 0.54904 42.5373
118 1K3A ACP 0.0000000543 0.52196 42.5373
119 2OO8 RAJ 0.001046 0.414 42.5373
120 3NW7 LGV 0.000001407 0.57391 42.9104
121 3BU5 ATP 0.00000005036 0.55323 42.9104
122 5TO8 7FM 0.000002775 0.55246 42.9104
123 3EKK GS2 0.00000007358 0.61526 43.2836
124 4U0I 0LI 0.00005458 0.48722 43.2836
125 4LOO SB4 0.0002919 0.42058 43.2836
126 5CEO 50D 0.0000006657 0.51356 43.6567
127 1OUK 084 0.000721 0.49003 43.6567
128 5VC5 96M 0.000000008085 0.63676 44.0299
129 4YZC STU 0.000001949 0.55565 44.0299
130 4WNK 453 0.000001276 0.55212 44.0299
131 4FF8 14S 0.000004973 0.4553 44.0299
132 4TWP AXI 0.00000003521 0.64121 44.403
133 3BZ3 YAM 0.0000005818 0.60103 44.403
134 1OPK P16 0.000008616 0.52012 44.403
135 1CM8 ANP 0.0001761 0.43029 44.403
136 3KRR DQX 0.0000006818 0.60598 44.7761
137 1U59 STU 0.000000007955 0.58048 44.7761
138 3LXK MI1 0.0000003842 0.56895 44.7761
139 4E93 GUI 0.0000007108 0.56657 44.7761
140 3SXS PP2 0.0000004386 0.53541 44.7761
141 5HCY 60D 0.00000003056 0.64218 45.1493
142 3KRL KRL 0.00000001173 0.59778 45.1493
143 2HK5 1BM 0.0000004299 0.53611 45.1493
144 4XLI 1N1 0.00000007316 0.53577 45.1493
145 3VRY B43 0.00002856 0.48929 45.1493
146 4CSV STI 0.0001175 0.45476 45.1493
147 5JFS 6K0 0.000003513 0.54967 45.5224
148 1BYG STU 0.0000001613 0.52066 45.5224
149 4YMJ 4EJ 0.00000006886 0.47104 45.5224
150 5DBX ANP 0.000006441 0.44992 45.5224
151 5N87 N66 0.0000008607 0.56876 45.8955
152 5HES 032 0.0000006028 0.5369 45.8955
153 5BVE 4VG 0.00006519 0.51561 45.8955
154 4H3P ANP 0.000001227 0.50595 45.8955
155 4H3Q ANP 0.00001028 0.49488 45.8955
156 4Y85 499 0.000009419 0.46901 45.8955
157 4L9I 8PR 0.0000103 0.46878 45.8955
158 5UKL SIX 0.00001146 0.50933 46.2687
159 3PVW QRX 0.000019 0.49845 46.2687
160 4D2S DYK 0.0000008824 0.48552 46.2687
161 2A19 ANP 0.00000003216 0.52084 46.6418
162 3HMO STU 0.000000261 0.51915 46.6418
163 5UR1 YY9 0.00000005849 0.62845 47.3881
164 5UOX 8GY 0.00000002685 0.58837 47.3881
165 4Y93 746 0.0000002257 0.57341 47.3881
166 4AG8 AXI 0.0000009285 0.56738 47.3881
167 2JLD AG1 0.000001661 0.55326 47.3881
168 4ASE AV9 0.000003728 0.52904 47.3881
169 3GQI ACP 0.0000005398 0.5176 47.3881
170 5BYZ 4WE 0.00001003 0.51741 47.3881
171 2B9F ADP 0.00001323 0.47237 47.3881
172 4NM5 ADP 0.001075 0.4537 47.3881
173 5JKG 6LF 0.000000115 0.60898 47.7612
174 5FBN 5WF 0.0000002028 0.59303 47.7612
175 2WU6 DKI 0.000000275 0.55807 47.7612
176 4QTB 38Z 0.000001901 0.543 47.7612
177 3F7Z 34O 0.0000002818 0.53158 47.7612
178 3ZRM ZRM 0.000001805 0.50233 47.7612
179 5X8I SQZ 0.000004142 0.49226 47.7612
180 2B9H ADP 0.00001047 0.47949 47.7612
181 2B9J ADP 0.000006924 0.47482 47.7612
182 2B9I ADP 0.00001148 0.47413 47.7612
183 5JGA 6KC 0.0000002132 0.58813 48.1343
184 2X2M X2M 0.00000004103 0.58114 48.1343
185 3RI1 3RH 0.000000008195 0.63383 48.5075
186 4OTH DRN 0.00000002079 0.59109 48.5075
187 1U5R ATP 0.00000121 0.49925 48.5075
188 5AWM ANP 0.000009869 0.45118 48.5075
189 2F57 23D 0.000000004252 0.56494 48.8806
190 2PVF ACP 0.00000003296 0.54939 48.8806
191 4DC2 ADE 0.000001223 0.4354 48.8806
192 4BHN BH9 0.00000003582 0.5768 49.2537
193 3SLS ANP 0.0000003592 0.54647 49.2537
194 5LI1 ANP 0.000001658 0.52145 49.2537
195 4UX9 ANP 0.000002227 0.51153 49.2537
196 3ALN ANP 0.000005213 0.49884 49.2537
197 5LI9 ACP 0.000008864 0.48125 49.2537
198 4IZY 1J2 0.0000151 0.47893 49.2537
199 4K33 ACP 0.00000007098 0.55565 49.6269
200 3E7O 35F 0.0000132 0.51429 50
201 4WHZ 3NL 0.00004179 0.51286 50
202 3TTI KBI 0.00001781 0.50158 50
203 3PTG 932 0.0000007652 0.47434 50
204 3TXO 07U 0.000009335 0.46713 50
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