Receptor
PDB id Resolution Class Description Source Keywords
4BHN 2.3 Å EC: 2.7.11.25 CRYSTAL STRUCTURES OF ASK1-INHIBITOR COMPLEXES HOMO SAPIENS TRANSFERASE STRUCTURE BASED DESIGN
Ref.: CRYSTAL STRUCTURES OF ASK1-INHIBTOR COMPLEXES PROVI PLATFORM FOR STRUCTURE BASED DRUG DESIGN. PROTEIN SCI. V. 22 1071 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BH9 A:1;
B:1;
Valid;
Valid;
none;
none;
ic50 = 13 nM
359.424 C21 H21 N5 O CC(C)...
GOL B:1939;
A:1941;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BHN 2.3 Å EC: 2.7.11.25 CRYSTAL STRUCTURES OF ASK1-INHIBITOR COMPLEXES HOMO SAPIENS TRANSFERASE STRUCTURE BASED DESIGN
Ref.: CRYSTAL STRUCTURES OF ASK1-INHIBTOR COMPLEXES PROVI PLATFORM FOR STRUCTURE BASED DRUG DESIGN. PROTEIN SCI. V. 22 1071 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4BHN ic50 = 13 nM BH9 C21 H21 N5 O CC(C)(C)c1....
2 4BIB ic50 = 0.63 uM IEO C15 H16 N4 O2 c1cc(c2c(c....
3 4BF2 - STU C28 H26 N4 O3 C[C@@]12[C....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5V24 ic50 = 400 nM 8V7 C14 H14 N6 O S CC(C)n1cnn....
2 5UOX ic50 = 5.012 nM 8GY C21 H23 N5 O3 C[C@H](CO)....
3 2CLQ - STU C28 H26 N4 O3 C[C@@]12[C....
4 4BIE ic50 = 0.79 uM IE6 C14 H16 N4 O2 S2 Cc1cc2c(cc....
5 4BHN ic50 = 13 nM BH9 C21 H21 N5 O CC(C)(C)c1....
6 4BIB ic50 = 0.63 uM IEO C15 H16 N4 O2 c1cc(c2c(c....
7 4BF2 - STU C28 H26 N4 O3 C[C@@]12[C....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5V24 ic50 = 400 nM 8V7 C14 H14 N6 O S CC(C)n1cnn....
2 5UOX ic50 = 5.012 nM 8GY C21 H23 N5 O3 C[C@H](CO)....
3 2CLQ - STU C28 H26 N4 O3 C[C@@]12[C....
4 4BIE ic50 = 0.79 uM IE6 C14 H16 N4 O2 S2 Cc1cc2c(cc....
5 4BHN ic50 = 13 nM BH9 C21 H21 N5 O CC(C)(C)c1....
6 4BIB ic50 = 0.63 uM IEO C15 H16 N4 O2 c1cc(c2c(c....
7 4BF2 - STU C28 H26 N4 O3 C[C@@]12[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BH9; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BH9 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BHN; Ligand: BH9; Similar sites found: 384
This union binding pocket(no: 1) in the query (biounit: 4bhn.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3WVR AMP 0.0001818 0.48617 1.79641
2 2V58 LZJ 0.005773 0.42947 1.79641
3 4MV1 ADP 0.00807 0.411 1.79641
4 2YRX AMP 0.02067 0.40636 1.79641
5 2QK4 ATP 0.000583 0.40992 2.09581
6 2CFI ZZZ 0.01414 0.41053 2.12766
7 5C1P ADP 0.001122 0.41001 2.28758
8 5W2I ADP 0.0002762 0.46431 2.33463
9 5W2I I3P 0.0002762 0.46431 2.33463
10 3UDZ ADP 0.00001381 0.50614 2.39521
11 2IO8 ADP 0.0004782 0.42926 2.39521
12 2VQD AP2 0.001856 0.42316 2.39521
13 4DFU QUE 0.0001943 0.51016 2.48447
14 5K2M ADP 0.000283 0.46386 2.5641
15 4YHB FAD 0.00956 0.40103 2.5641
16 4U98 ACP 0.0003268 0.4692 2.69461
17 1T36 ADP 0.009011 0.40359 2.69461
18 1F0X FAD 0.01826 0.4026 2.69461
19 2FN1 SAL 0.02273 0.4002 2.69461
20 1GSA ADP 0.02146 0.4071 2.8481
21 1US5 GLU 0.0155 0.40054 2.86624
22 3TDV GDP 0.000002971 0.55433 2.94118
23 1JG3 ADN 0.008828 0.40671 2.97872
24 3DNT ATP 0.0006518 0.44827 2.99401
25 4PU5 ANP 0.0007928 0.42746 2.99401
26 1PK8 ATP 0.00041 0.42549 2.99401
27 3ETH ATP 0.003308 0.4144 2.99401
28 3TPV ADE 0.006335 0.40389 2.99401
29 5B19 TLA 0.02153 0.40139 3.01724
30 4FE2 ADP 0.007848 0.41459 3.13725
31 1I7L ATP 0.0004868 0.45372 3.23625
32 5MW8 ATP 0.00001816 0.51292 3.29341
33 5VZ0 ADP 0.0003709 0.44119 3.29341
34 2VPQ ANP 0.001237 0.43448 3.29341
35 3VOT ADP 0.000479 0.41649 3.29341
36 2G50 PYR 0.01491 0.41557 3.29341
37 1UWC FER 0.01539 0.40068 3.44828
38 3RE4 TO1 0.00001626 0.47108 3.48837
39 5I35 ANP 0.00000531 0.54992 3.59281
40 1IHU AF3 0.001855 0.4172 3.59281
41 1IHU ADP 0.002049 0.40982 3.59281
42 1TZD ADP 0.00002867 0.55277 3.63636
43 1W2D ADP 0.0002503 0.49138 3.77358
44 2GQS ADP 0.007488 0.40776 3.79747
45 4R78 AMP 0.000004098 0.58649 3.8835
46 2PUL ACP 0.00004396 0.47367 3.89222
47 4M7V RAR 0.0191 0.40623 4
48 4M7V NAP 0.01399 0.40032 4
49 2AQX ATP 0.0008203 0.43171 4.15225
50 3TII ANP 0.0005061 0.41286 4.19162
51 4EIL NDP 0.01158 0.40017 4.19162
52 4ZS4 ATP 0.000115 0.47913 4.23453
53 3KA2 2NC 0.008793 0.42618 4.4335
54 2IF8 ADP 0.00002492 0.44701 4.49102
55 3KAL ADP 0.003781 0.42695 4.49102
56 2Q7D ANP 0.003957 0.41774 4.49102
57 3RG9 NDP 0.002962 0.43537 4.58333
58 3RG9 WRA 0.003512 0.43537 4.58333
59 3AKK ADP 0.0001374 0.46569 4.61538
60 1ZP9 ATP 0.00002261 0.52797 4.65116
61 1ZTH ADP 0.000006181 0.48376 4.65116
62 3PDT ADP 0.0001664 0.44824 4.72727
63 4LRJ ANP 0.000002999 0.51967 4.73373
64 3V4S ATP 0.003724 0.4122 4.79042
65 1UPR 4IP 0.009133 0.43265 4.87805
66 5IH1 GDP 0.02745 0.40204 4.96689
67 5IH1 6BQ 0.02745 0.40204 4.96689
68 3I0O ADP 0.0002441 0.4919 5.08982
69 3KJS NAP 0.004261 0.42069 5.08982
70 5IQD GNP 0.0005524 0.4683 5.2459
71 5IQD RIO 0.0005893 0.4683 5.2459
72 5IGI ZIT 0.002756 0.43795 5.31561
73 5IGI GMP 0.002597 0.43795 5.31561
74 1EHI ADP 0.002147 0.42423 5.38922
75 4UWH JXM 0.001179 0.41505 5.38922
76 5K8S CMP 0.007522 0.40408 5.40541
77 3ZJX BOG 0.01377 0.41839 5.53633
78 3X01 AMP 0.000054 0.5436 5.68862
79 3ORQ ADP 0.003729 0.41032 5.68862
80 5LXT ACP 0.002158 0.40903 5.68862
81 3IES M24 0.01685 0.4001 5.68862
82 4OCJ NDG 0.0001089 0.5015 6.28743
83 3W0O ADP 0.00009367 0.4248 6.28743
84 3W0O HY0 0.00009367 0.4248 6.28743
85 5TDF ADP 0.003196 0.41316 6.48148
86 4OCV ANP 0.0002371 0.46557 6.58683
87 1IA9 ANP 0.0000571 0.49227 6.78571
88 5TT6 ATP 0.0009818 0.42793 6.88623
89 2CFM AMP 0.001275 0.45711 7.18563
90 1IOW PHY 0.004816 0.42348 7.18954
91 1IOW ADP 0.004816 0.42348 7.18954
92 3VPB ADP 0.00004156 0.50177 7.44681
93 3VPC ADP 0.00023 0.45445 7.44681
94 4ANW O92 0.0002876 0.40607 7.48503
95 4O4F IHP 0.001454 0.43665 7.66129
96 4O4F ATP 0.001331 0.43665 7.66129
97 5FI4 5XV 0.002916 0.42026 7.78443
98 1Q9I TEO 0.02303 0.41138 7.78443
99 1Q9I FAD 0.02303 0.41138 7.78443
100 4JD0 1KH 0.01434 0.41564 7.96813
101 5TH5 MET 0.02212 0.40562 7.98479
102 2PYW ADP 0.00001971 0.50663 8.38323
103 4CYI ATP 0.0000426 0.49248 8.38323
104 3SJK LYS PRO VAL LEU ARG THR ALA 0.03136 0.40249 8.42105
105 4B1L FRU 0.01659 0.40001 8.48485
106 4XYM A12 0.001603 0.42112 8.69565
107 4AVB CMP 0.001718 0.44584 8.70871
108 4CS9 AMP 0.01042 0.40123 8.99471
109 4LH7 1X8 0.001728 0.46259 9.90712
110 3AB4 THR 0.0155 0.40855 10.1124
111 2DT9 THR 0.01883 0.40431 10.1796
112 4IX4 ADP 0.0000002936 0.58388 10.5714
113 3Q60 ATP 0.00006106 0.46717 11.0778
114 5C4L 4XR 0.0003363 0.47089 11.215
115 5C4L SIS 0.005333 0.41772 11.215
116 2BKK ADP 0.00005316 0.45726 11.2426
117 1TQP ATP 0.00007025 0.46 11.3475
118 4WW7 AMP 0.00001454 0.51469 11.4943
119 1CKM GTP 0.001843 0.45464 12.1212
120 4AZT LY2 0.0004647 0.47836 12.8743
121 4AZW ATP 0.0001282 0.47224 12.8743
122 5CKW ANP 0.000001897 0.50177 13.7725
123 4GYI ADP 0.00001361 0.54518 14.0719
124 4OUC 5ID 0.0000001141 0.56418 14.9701
125 3HAV ATP 0.0003588 0.40027 15.3846
126 4OAV ACP 0.0000000474 0.64238 17.0659
127 4Y0X ADP 0.000002171 0.51916 17.6647
128 2PZI AXX 0.0000512 0.51798 17.6647
129 4IJP 1EH 0.0000002094 0.59009 18.5629
130 4O1P ANP 0.0000001054 0.58505 18.8623
131 2YW2 ATP 0.005383 0.40357 19.1617
132 3VHE 42Q 0.0000002878 0.50652 22.7545
133 4L9I 8PR 0.000000508 0.54832 24.6032
134 5DMZ ADP 0.000000004883 0.67719 24.8503
135 5M06 ADP 0.00003297 0.47191 25.7246
136 2PVN P63 0.00000005124 0.63518 26.0479
137 5GZ9 ANP 0.00000001542 0.64431 26.8852
138 3HMO STU 0.0000006243 0.54617 26.9461
139 4E1Z 0MX 0.0000000001401 0.69045 27.4914
140 3OFM 4B0 0.0000002063 0.54351 28
141 4XH0 ADP 0.000002881 0.60869 28.1437
142 4OH4 ANP 0.00000002016 0.61378 28.2282
143 5LPZ ADP 0.00000002842 0.60722 28.3133
144 3KRL KRL 0.0000002118 0.57748 28.4431
145 4I94 ANP 0.0000002112 0.56453 28.6667
146 3FHR P4O 0.0000000001332 0.73547 28.7425
147 3LXK MI1 0.0000000004013 0.72471 28.7462
148 4D2S DYK 0.0000003595 0.53451 28.8732
149 2IDO TMP 0.01072 0.42311 28.9157
150 5AWM ANP 0.00000005035 0.67044 29.0419
151 4G17 0VN 0.000003643 0.50617 29.0909
152 3TXO 07U 0.000000008124 0.60661 29.3413
153 5C03 AGS 0.00001371 0.49964 29.3413
154 3F7Z 34O 0.000000005858 0.63475 29.6407
155 3ZRM ZRM 0.0000008345 0.54807 29.6407
156 5BYZ 4WE 0.000009273 0.53991 29.6407
157 5W4W 9WG 0.000001079 0.58125 29.9094
158 4KBA 1QM 0.00000406 0.48485 29.9094
159 4FL3 ANP 0.0000001793 0.59589 29.9401
160 3GC0 AMP 0.000002812 0.57754 29.9401
161 4JR7 GNP 0.000000002845 0.64692 29.9465
162 2JLD AG1 0.00000004906 0.64502 30.2395
163 2B9I ADP 0.00000005358 0.63128 30.2395
164 2B9J ADP 0.00000003343 0.59584 30.2395
165 2B9H ADP 0.0000001003 0.59498 30.2395
166 2B9F ADP 0.00000007519 0.59121 30.2395
167 3PTG 932 0.0000001553 0.53056 30.2395
168 4IZY 1J2 0.000006473 0.52708 30.2395
169 3TTI KBI 0.0000006551 0.51408 30.2395
170 4NM5 ADP 0.0002418 0.49845 30.2395
171 4WHZ 3NL 0.000004708 0.40058 30.2395
172 4Q5H ANP 0.000034 0.48597 30.4598
173 4UX9 ANP 0.0000000102 0.64558 30.5389
174 2R5T ANP 0.00000001117 0.6297 30.5389
175 4WOV 3SM 0.0000002992 0.62354 30.9148
176 5X8I SQZ 0.00000001015 0.66316 31.1377
177 5EFQ ADP 0.0000004308 0.56099 31.1377
178 5EKO N17 0.001814 0.42736 31.1377
179 4WNK 453 0.000000006914 0.67587 31.4371
180 1Q8Y ADP 0.00000001562 0.63774 31.4371
181 4BFM ANP 0.00000004419 0.61865 31.4371
182 3PP0 03Q 0.000000006369 0.59079 31.4371
183 4NST ADP 0.0000004628 0.56024 31.4371
184 5MY8 RXZ 0.00002351 0.51247 31.4371
185 1Q8Y ADE 0.000003511 0.48457 31.4371
186 4EUU BX7 0.0000000005877 0.62605 31.6614
187 3PE2 E1B 0.0000005338 0.61713 31.7507
188 5LPB ADP 0.00000004093 0.56066 31.7568
189 4LOO SB4 0.000008795 0.50841 32.0359
190 2QLU ADE 0.00000001366 0.46805 32.1656
191 3V8S 0HD 0.00000006848 0.63518 32.3353
192 4F9C 0SX 0.000000003805 0.63231 32.3353
193 1CM8 ANP 0.0000005844 0.54662 32.3353
194 1OUK 084 0.0005687 0.51022 32.3353
195 5BVE 4VG 0.0000001753 0.65675 32.6347
196 4QTB 38Z 0.0000003487 0.59864 32.6347
197 4H3Q ANP 0.0000006243 0.57554 32.6347
198 4M69 ANP 0.00001415 0.51272 32.9073
199 5KO1 6UY 0.0000009455 0.58374 33.2155
200 2WU6 DKI 0.00000004653 0.62379 33.2335
201 4BKJ STI 0.0005401 0.4536 33.3333
202 2CSN CKI 0.003114 0.45146 33.3333
203 2A19 ANP 0.00000007511 0.66203 33.4507
204 4AUA 4AU 0.00000005046 0.59027 33.5505
205 3KRR DQX 0.000000007365 0.72507 33.5593
206 3UIM ANP 0.0000001157 0.61652 33.7423
207 4YLL 4E3 0.000002514 0.54966 34.1317
208 1OPK P16 0.0000005556 0.48844 34.1317
209 4Y8D 49J 0.0000003395 0.5959 34.4311
210 4Y93 746 0.000002439 0.50758 34.4311
211 2H8H H8H 0.000000002456 0.69036 34.7305
212 5LXC 7AA 0.000000001993 0.63007 34.7305
213 1Y57 MPZ 0.0000005265 0.55181 34.7305
214 4E93 GUI 0.00000001926 0.53367 34.7305
215 2RIO ADP 0.00000001438 0.61194 35.0299
216 4P5Z Q7M 0.0000009277 0.59521 35.0299
217 5HQ0 LZ9 0.000000005191 0.65798 35.0993
218 4CLI 5P8 0.0000008846 0.60407 35.1682
219 1PHK ATP 0.00000001011 0.63582 35.2349
220 4OTH DRN 0.000000009721 0.63218 35.3293
221 1XJD STU 0.00000000001937 0.77163 35.6287
222 3DLS ADP 0.000000003456 0.62013 35.6287
223 2YAB AMP 0.0000000168 0.62706 35.9281
224 4CRL C1I 0.000002686 0.56747 35.9281
225 3SRV S19 0.000000001009 0.65488 36.1011
226 1V0O INR 0.000000000413 0.71425 36.1111
227 5HVJ ANP 0.0000001864 0.67211 36.1905
228 4YZC STU 0.000000006702 0.6901 36.2275
229 5UKL SIX 0.0000005801 0.58671 36.2275
230 3PVW QRX 0.0000005062 0.52448 36.2275
231 5LI1 ANP 0.0000000003688 0.71018 36.5269
232 2JDR L20 0.0000001346 0.65733 36.5269
233 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.0000001346 0.65733 36.5269
234 3MVH WFE 0.00000002513 0.65118 36.5269
235 4XLI 1N1 0.0000002752 0.60792 36.5672
236 4F4P 0SB 0.0000006344 0.6278 36.63
237 3H9R TAK 0.000002611 0.59621 36.6667
238 5LI9 ACP 0.000001402 0.56178 36.8263
239 5UIU 8CG 0.00000001978 0.65576 37.1517
240 4FF8 14S 0.00001144 0.47573 37.1517
241 4AU8 Z3R 0.00000002516 0.56654 37.1622
242 2OO8 RAJ 0.001666 0.41886 37.224
243 1BYG STU 0.000000000748 0.64727 37.4101
244 4H3P ANP 0.0000009841 0.57551 37.5
245 5EOB 5QQ 0.000001153 0.61078 37.6176
246 3O0G 3O0 0.000000001189 0.64871 37.6712
247 1UNH IXM 0.000000003415 0.60643 37.6712
248 4WB6 ATP 0.0000000006851 0.71164 37.7246
249 3C0G 3AM 0.0000003486 0.53407 37.7246
250 4WB7 ATP 0.00000001072 0.5072 37.7246
251 3KN5 ANP 0.0000001599 0.54964 37.8462
252 5IH9 6BF 0.0000005417 0.60224 38.024
253 2ZV2 609 0.0000000001993 0.78682 38.255
254 2QCS ANP 0.0000000008376 0.70785 38.3234
255 3HZT J60 0.00000003821 0.67625 38.3234
256 4ASE AV9 0.0000004472 0.51307 38.3234
257 2GU8 796 0.000000002043 0.74196 38.6228
258 3FHI ANP 0.0000000007638 0.70959 38.6228
259 1RE8 BD2 0.000000008374 0.70062 38.6228
260 3IDB ANP 0.000000001432 0.64971 38.6228
261 3FC2 IBI 0.0005333 0.49429 38.6228
262 5TA6 79D 0.000002332 0.4938 38.6228
263 2Z7R STU 0.0000000001525 0.7265 38.6293
264 4FG8 ATP 0.0000001176 0.60067 38.7302
265 3KMW ATP 0.00001952 0.48756 38.7454
266 3ORK AGS 0.00000215 0.50977 38.9068
267 2PVF ACP 0.00000001952 0.65977 38.9222
268 3E7O 35F 0.000002844 0.56452 38.9222
269 3VRY B43 0.000007266 0.49113 38.9222
270 5JFS 6K0 0.00000107 0.59566 38.961
271 3M2W L8I 0.00000000009147 0.66651 39.1304
272 2XVD AS6 0.0000003395 0.51598 39.404
273 3SXF BK5 0.000001222 0.46044 39.521
274 5MJA 7O3 0.00001189 0.49274 39.6721
275 5U6C 7YS 0.0000001811 0.59571 39.6825
276 3ALN ANP 0.0000004558 0.5758 39.7554
277 4AT3 LTI 0.0000002002 0.51414 39.7993
278 4G31 0WH 0.00002225 0.42812 39.7993
279 1VJY 460 0.000000002975 0.69697 39.934
280 4NW6 2NS 0.00000000004937 0.60367 39.9381
281 5JGA 6KC 0.000000006062 0.54355 40
282 3EKK GS2 0.00000007814 0.48723 40.0651
283 4YZN 4K5 0.000000000299 0.71757 40.0697
284 3GC8 B45 0.0000008741 0.55232 40.1198
285 5HCY 60D 0.0000005316 0.61424 40.1813
286 3BU5 ATP 0.00000008259 0.5903 40.1961
287 4U0I 0LI 0.0000005694 0.59354 40.3175
288 4AG8 AXI 0.000000013 0.50487 40.5063
289 5LVP ATP 0.0000006501 0.52839 40.5145
290 3TKI S25 0.000000001246 0.749 40.5573
291 3G5D 1N1 0.000000234 0.6447 40.5594
292 3PLS ANP 0.0000003254 0.5573 40.604
293 4K33 ACP 0.00000003913 0.61193 40.6154
294 2WQN ADP 0.00001313 0.54591 40.6452
295 2WEL K88 0.000002897 0.45939 40.6728
296 2HY0 306 0.00000001319 0.68763 40.6832
297 4JDI ANP 0.000000294 0.58386 40.7186
298 4BTK DTQ 0.000001798 0.53654 40.7186
299 4EWH T77 0.0000000006546 0.61478 40.7273
300 2XK9 XK9 0.0002801 0.51362 40.9938
301 3GNI ATP 0.0000002199 0.58918 41.018
302 3C1X CKK 0.0005067 0.44025 41.018
303 5USZ SKE 0.00000001818 0.65239 41.1765
304 2V7O DRN 0.000000003972 0.5827 41.3174
305 4DC2 ADE 0.00000001591 0.50938 41.3174
306 2X2M X2M 0.000000004522 0.66388 41.4013
307 4NFN 2KC 0.000003495 0.51661 41.4239
308 1U59 STU 0.0000000002021 0.73822 41.4634
309 5JKG 6LF 0.00000008227 0.64284 41.4791
310 5VCV 1N1 0.00000004232 0.58204 41.4791
311 3RI1 3RH 0.00000007768 0.62235 41.5335
312 4CFU 2WC 0.000000002975 0.70711 41.5842
313 5FBN 5WF 0.0000007827 0.59323 41.6974
314 5HX8 66P 0.0000000003749 0.63426 41.7219
315 2BPM 529 0.0000003679 0.41911 41.7476
316 4XV1 904 0.0000003819 0.60526 41.7808
317 3LXN MI1 0.00000000007376 0.73609 41.8239
318 5NKB 8ZT 0.0000007554 0.43997 41.8301
319 4BCQ TJF 0.0000001382 0.54192 41.8605
320 4BCM T7Z 0.000001564 0.48516 41.8605
321 4U44 3D9 0.000000002694 0.64793 41.8675
322 4X7Q 3YR 0.0000000009173 0.70923 41.9872
323 4BCN T9N 0.000000002595 0.721 42
324 4GJ3 0XP 0.00000000001425 0.63029 42.053
325 4TWP AXI 0.000000007381 0.70145 42.0664
326 4N70 2HX 0.0000001997 0.63983 42.0732
327 4L3L 5FI 0.0000003623 0.60011 42.1053
328 4CSV STI 0.00001696 0.49025 42.1818
329 4A4X JUP 0.0000001083 0.61608 42.2939
330 5H2U 1N1 0.000001823 0.56369 42.3221
331 5LMK 6ZK 0.000001821 0.51814 42.4242
332 4YMJ 4EJ 0.00000006137 0.69695 42.4342
333 2VN9 GVD 0.0000000177 0.56454 42.5249
334 3SXS PP2 0.00000005041 0.61623 42.5373
335 5TO8 7FM 0.0000008599 0.59837 42.5532
336 5DA3 58V 0.00000004628 0.67222 42.6415
337 2J7T 274 0.008377 0.4352 42.7152
338 3GQI ACP 0.00000005142 0.63207 42.9448
339 2OFV 242 0.0000001717 0.62467 42.9603
340 5DBX ANP 0.00001516 0.47544 42.9878
341 4USF 6UI 0.000001649 0.55999 43.0921
342 2XMY CDK 0.0000001031 0.67123 43.2886
343 3AQV TAK 0.0000002397 0.5705 43.4783
344 5VC5 96M 0.00000001342 0.65815 43.5986
345 3NW7 LGV 0.000002745 0.58422 43.6482
346 3E8N ATP 0.0000001998 0.43913 43.7126
347 3E8N VRA 0.0000001998 0.43913 43.7126
348 4CQE CQE 0.0000003334 0.58443 43.8849
349 3CY2 MB9 0.00000005756 0.58837 43.949
350 5JZJ AN2 0.0000000007991 0.65657 44.1077
351 4WNP 3RJ 0.00000000003859 0.8074 44.2509
352 1U5R ATP 0.00000003232 0.64097 44.3114
353 1K3A ACP 0.000005824 0.49597 44.4816
354 4QMN DB8 0.0000003077 0.47128 44.5161
355 2VZ6 FEF 0.00000000644 0.70234 44.7284
356 4RFM 3P6 0.000003664 0.40258 44.7368
357 5DH3 5BS 0.0000000009505 0.68915 44.7619
358 4I6H 1C8 0.000004059 0.52192 44.8052
359 4C2V YJA 0.00000000215 0.5751 44.9123
360 5UR1 YY9 0.0000003124 0.62329 45.0161
361 2Y6O 1N1 0.0000024 0.54797 45.0172
362 3GGF GVD 0.0000000004785 0.65243 45.1827
363 2HK5 1BM 0.000002413 0.5452 45.1852
364 3IGO ANP 0.000001741 0.54087 45.2096
365 3BZ3 YAM 0.0000003493 0.40487 45.2899
366 5AX9 4KT 0.0000000001835 0.69476 45.7792
367 1ZY5 ANP 0.00003621 0.47634 45.8746
368 4C2W ANP 0.0000003002 0.53262 45.8781
369 2X4Z X4Z 0.0000002735 0.61368 45.9459
370 5N87 N66 0.0000003347 0.61164 46.0064
371 5EYK 5U5 0.000000006376 0.67226 46.3768
372 5A6N U7E 0.000001772 0.54492 46.6431
373 4KS7 X4Z 0.0000001798 0.56979 47.6027
374 5G1X ADP 0.00000000314 0.69557 47.7193
375 5L8L ADP 0.0000002178 0.53741 47.7193
376 2YAK OSV 0.000002643 0.47897 47.7193
377 2F57 23D 0.00000002139 0.66757 47.9495
378 3SLS ANP 0.0000002076 0.59318 48.0263
379 5LXM ADP 0.000000001485 0.64772 48.0565
380 2WEI VGG 0.00001197 0.54071 48.0836
381 5EW9 5VC 0.000004326 0.617 48.7085
382 5DEY 59T 0.000000155 0.65053 48.8215
383 3E5A VX6 0.00000003582 0.5768 49.2537
384 3DAK ANP 0.0000006485 0.53577 49.3103
Pocket No.: 2; Query (leader) PDB : 4BHN; Ligand: BH9; Similar sites found: 17
This union binding pocket(no: 2) in the query (biounit: 4bhn.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1LLU NAD 0.01402 0.40371 1.49701
2 5C1P DAL DAL 0.008364 0.40207 2.28758
3 2PHN GDP 0.008391 0.40046 2.3622
4 3O26 NDP 0.01148 0.40294 3.21543
5 4FHD 0TT 0.0131 0.4016 3.29341
6 4FHD EEM 0.0131 0.4016 3.29341
7 1W2D 4IP 0.00142 0.40069 3.77358
8 5COU ATP 0.002986 0.40005 3.89222
9 3RF4 FUN 0.02568 0.40165 4.31034
10 5FCF GLY GLY GLY 0.007231 0.42719 4.79042
11 4G2R H1L 0.008838 0.40098 5.08982
12 1JBW ACQ 0.01412 0.40014 5.08982
13 2CDO GAL AAL GAL AAL GAL AAL 0.01862 0.40933 6.875
14 3DGY 2GP 0.01504 0.41441 7.2165
15 5IXJ THR 0.01725 0.40373 9.88024
16 1U4J MAN 0.002824 0.43581 27.9661
17 1JPA ANP 0.000005829 0.40137 37.5
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