Receptor
PDB id Resolution Class Description Source Keywords
5MW3 2.09 Å EC: 2.1.1.43 CRYSTAL STRUCTURE OF DOT1L IN COMPLEX WITH INHIBITOR CPD1 [N DICHLOROPHENYL)-N6-(PENT-2-YN-1-YL)QUINOLINE-4,6-DIAMINE] AI NHIBITOR CPD2 [(R)-1-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PIPEAM INE] HOMO SAPIENS INHIBITOR COMPLEX METHYLTRANSFERASE TRANSFERASE
Ref.: DISCOVERY OF POTENT, SELECTIVE, AND STRUCTURALLY NO INHIBITORS BY A FRAGMENT LINKING APPROACH. ACS MED CHEM LETT V. 8 338 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5JJ A:401;
B:401;
Valid;
Valid;
none;
none;
ic50 = 190 nM
370.275 C20 H17 Cl2 N3 CCC#C...
5JT B:402;
A:402;
Valid;
Valid;
none;
none;
ic50 = 240 uM
217.27 C11 H15 N5 c1c[n...
TLA A:403;
Valid;
none;
submit data
150.087 C4 H6 O6 [C@@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5MW4 2.19 Å EC: 2.1.1.43 CRYSTAL STRUCTURE OF DOT1L IN COMPLEX WITH INHIBITOR CPD7 [N 1-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PIPERIDIN-3-YL)(METHYL)AP ROPYL)-2-(3-(2-CHLORO-3-(2-METHYLPYRIDIN-3-YL)BENZO[B]THIOYL )UREIDO)ACETAMIDE] HOMO SAPIENS INHIBITOR COMPLEX METHYLTRANSFERASE TRANSFERASE
Ref.: DISCOVERY OF POTENT, SELECTIVE, AND STRUCTURALLY NO INHIBITORS BY A FRAGMENT LINKING APPROACH. ACS MED CHEM LETT V. 8 338 2017
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 36 families.
1 5MVS ic50 = 190 nM 5JJ C20 H17 Cl2 N3 CCC#CCN(c1....
2 5DTR ic50 = 39 uM 5F7 C17 H14 Cl2 N2 O CN(c1ccc2c....
3 5DT2 ic50 = 150 nM 5EV C26 H23 N5 O Cc1cc2ccc(....
4 5DRY ic50 = 20 nM 5EK C24 H18 Cl2 N8 O2 c1ccc(c(c1....
5 3SR4 Ki = 0.29 uM TT8 C15 H22 N6 O5 S CNc1c2c(nc....
6 5DSX ic50 = 10 nM 5EW C26 H24 Cl N7 O Cc1cc2ccc(....
7 5MW3 ic50 = 190 nM 5JJ C20 H17 Cl2 N3 CCC#CCN(c1....
8 5MW4 Ki = 0.002 nM 5JU C32 H36 Cl N9 O2 S Cc1c(cccn1....
9 5DTM ic50 = 320 uM 5F4 C13 H10 Cl2 N2 O2 CNC(=O)c1c....
10 4WVL - 3US C33 H51 N9 O5 CC(C)N(CCC....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 5MVS ic50 = 190 nM 5JJ C20 H17 Cl2 N3 CCC#CCN(c1....
2 5DTR ic50 = 39 uM 5F7 C17 H14 Cl2 N2 O CN(c1ccc2c....
3 5DT2 ic50 = 150 nM 5EV C26 H23 N5 O Cc1cc2ccc(....
4 5DRY ic50 = 20 nM 5EK C24 H18 Cl2 N8 O2 c1ccc(c(c1....
5 3SR4 Ki = 0.29 uM TT8 C15 H22 N6 O5 S CNc1c2c(nc....
6 5DSX ic50 = 10 nM 5EW C26 H24 Cl N7 O Cc1cc2ccc(....
7 5MW3 ic50 = 190 nM 5JJ C20 H17 Cl2 N3 CCC#CCN(c1....
8 5MW4 Ki = 0.002 nM 5JU C32 H36 Cl N9 O2 S Cc1c(cccn1....
9 5DTM ic50 = 320 uM 5F4 C13 H10 Cl2 N2 O2 CNC(=O)c1c....
10 4WVL - 3US C33 H51 N9 O5 CC(C)N(CCC....
11 3QOW - SAM C15 H22 N6 O5 S C[S@@+](CC....
12 3QOX Ki = 0.27 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
13 1NW3 - SAM C15 H22 N6 O5 S C[S@@+](CC....
14 4EK9 Ki = 38000 nM EP4 C12 H18 N6 O3 CN(C)C[C@@....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 5MVS ic50 = 190 nM 5JJ C20 H17 Cl2 N3 CCC#CCN(c1....
2 5DTR ic50 = 39 uM 5F7 C17 H14 Cl2 N2 O CN(c1ccc2c....
3 5DT2 ic50 = 150 nM 5EV C26 H23 N5 O Cc1cc2ccc(....
4 5DRY ic50 = 20 nM 5EK C24 H18 Cl2 N8 O2 c1ccc(c(c1....
5 3SR4 Ki = 0.29 uM TT8 C15 H22 N6 O5 S CNc1c2c(nc....
6 5DSX ic50 = 10 nM 5EW C26 H24 Cl N7 O Cc1cc2ccc(....
7 5MW3 ic50 = 190 nM 5JJ C20 H17 Cl2 N3 CCC#CCN(c1....
8 5MW4 Ki = 0.002 nM 5JU C32 H36 Cl N9 O2 S Cc1c(cccn1....
9 5DTM ic50 = 320 uM 5F4 C13 H10 Cl2 N2 O2 CNC(=O)c1c....
10 4WVL - 3US C33 H51 N9 O5 CC(C)N(CCC....
11 3QOW - SAM C15 H22 N6 O5 S C[S@@+](CC....
12 3QOX Ki = 0.27 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
13 1NW3 - SAM C15 H22 N6 O5 S C[S@@+](CC....
14 4EK9 Ki = 38000 nM EP4 C12 H18 N6 O3 CN(C)C[C@@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5JJ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5JJ 1 1
Ligand no: 2; Ligand: 5JT; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 5JT 1 1
2 6J9 0.532258 0.93617
3 M03 0.43038 0.814815
4 M04 0.419753 0.8
5 M05 0.4125 0.8
Ligand no: 3; Ligand: TLA; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 SRT 1 1
2 TLA 1 1
3 TAR 1 1
4 RAT 0.588235 1
5 GAE 0.588235 1
6 LGT 0.588235 1
7 LAC 0.5 0.611111
8 2OP 0.5 0.611111
9 IPM 0.47619 0.8
10 LFC 0.434783 0.777778
11 ICT 0.416667 0.727273
12 DXX 0.411765 0.777778
13 MAK 0.4 0.941176
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5MW4; Ligand: 5JU; Similar sites found: 332
This union binding pocket(no: 1) in the query (biounit: 5mw4.bio1) has 48 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KP6 SAL 0.005347 0.45787 None
2 3VSE SAH 0.00005312 0.54978 1.49701
3 3WMX NAD 0.002606 0.42437 1.49701
4 4L50 D8X 0.01934 0.41933 1.50376
5 5GVR LMR 0.004811 0.46734 1.7094
6 5GWX SAM 0.0017 0.43202 1.76056
7 5GWX SAR 0.0017 0.43202 1.76056
8 1R18 SAH 0.000008217 0.41607 1.76211
9 5MPT SAH 0.00005346 0.52606 1.79641
10 5KJW 53C 0.0006775 0.51532 1.79641
11 2EG5 SAH 0.0002787 0.50759 1.79641
12 4N49 SAM 0.0001682 0.49349 1.79641
13 1R6B ADP 0.01782 0.42115 1.79641
14 4OKD GLC GLC GLC 0.04241 0.40871 1.79641
15 3OU2 SAH 0.0007152 0.45079 1.83486
16 2PSJ CEI 0.01367 0.43967 1.88088
17 5FTW SAH 0.0003738 0.47788 1.95312
18 5HJM MTA 0.00001423 0.54722 1.98864
19 1LVG ADP 0.03095 0.42008 2.0202
20 1X87 NAD 0.001236 0.44739 2.09581
21 3L9W AMP 0.0008627 0.43238 2.09581
22 2VVG ADP 0.03163 0.42902 2.09581
23 4AFK FLC 0.02634 0.42849 2.09581
24 3L9W GSH 0.001688 0.42646 2.09581
25 3LRE ADP 0.04066 0.42114 2.09581
26 1BXK NAD 0.003783 0.41246 2.09581
27 3S5W FAD 0.006472 0.4008 2.09581
28 3SJU NDP 0.005895 0.40011 2.15054
29 4UTW RFW 0.02305 0.40868 2.18341
30 5CUQ NSC 0.0001114 0.41834 2.24719
31 2FKA BEF 0.002756 0.47962 2.32558
32 3G2O SAM 0.00001496 0.55192 2.34114
33 3M89 GSP 0.03842 0.40395 2.34192
34 3TLJ SAH 0.000004093 0.55502 2.39521
35 4ONQ SFG 0.00001734 0.54893 2.39521
36 1KYZ SAH 0.00002679 0.54582 2.39521
37 3JU6 ANP 0.01679 0.43475 2.39521
38 2ZWA SAH 0.004927 0.4243 2.39521
39 4BG4 ADP 0.01728 0.4116 2.39521
40 2DPM SAM 0.0009958 0.45502 2.46479
41 4PIO SAH 0.001071 0.42876 2.47678
42 4PIO AVI 0.003411 0.40466 2.47678
43 3EFS BTN 0.02271 0.40291 2.57511
44 2PZE ATP 0.03327 0.4254 2.62009
45 3KYG 5GP 5GP 0.02358 0.40818 2.64317
46 2EJU SAH 0.00001442 0.55267 2.69461
47 2JJQ SAH 0.00005704 0.54186 2.69461
48 4B2D FBP 0.004809 0.44201 2.69461
49 4PPF FLC 0.03533 0.42588 2.69461
50 1E5Q NDP 0.002783 0.41779 2.69461
51 3ABI NAD 0.003591 0.41086 2.69461
52 1H5R THM 0.03764 0.40783 2.73038
53 4XUC SAM 0.0001138 0.42522 2.75229
54 4XUC 43G 0.0001138 0.42522 2.75229
55 4FN4 NAD 0.00236 0.41803 2.75591
56 1KPH SAH 0.0004558 0.47002 2.78746
57 1KPG SAH 0.0004902 0.46863 2.78746
58 3MBI HSX 0.005345 0.45701 2.78746
59 3G89 SAM 0.000006574 0.58854 2.81124
60 1L7N ALF 0.01575 0.42854 2.8436
61 3EVF SAH 0.001403 0.41201 2.88809
62 1WY7 SAH 0.0003292 0.47626 2.89855
63 4YMH SAH 0.00007332 0.50973 2.91667
64 1YFS ALA 0.0191 0.43965 2.99401
65 5H2U 1N1 0.02719 0.40209 2.99625
66 5E5U MLI 0.01043 0.47447 3.0303
67 4YMU ATP 0.02633 0.41988 3.18182
68 4YMU ARG 0.03874 0.41791 3.18182
69 3OFK SAH 0.001738 0.44433 3.24074
70 1QAN SAH 0.00001024 0.54287 3.27869
71 1IM8 SAI 0.00003982 0.52166 3.27869
72 3DMH SAM 0.000007222 0.55503 3.29341
73 3DMH GMP 0.0000392 0.49549 3.29341
74 1V59 NAD 0.001022 0.48447 3.29341
75 4C4A SAH 0.0000004848 0.43694 3.29341
76 4MRP GSH 0.01741 0.43367 3.29341
77 1JI0 ATP 0.01442 0.43839 3.33333
78 5GM1 SAH 0.0000472 0.50894 3.367
79 3TW1 AHN 0.04049 0.41299 3.37553
80 3BPX SAL 0.033 0.41895 3.37838
81 1XCL SAH 0.0009439 0.42818 3.40426
82 4NEC SAH 0.00001899 0.55912 3.40909
83 1DQN IMU 0.04441 0.40756 3.47826
84 4RHY 3QG 0.008204 0.42052 3.48259
85 1TPY SAH 0.0005712 0.46569 3.48432
86 4J25 OGA 0.02958 0.42321 3.49345
87 2PS1 ORO 0.0172 0.42983 3.53982
88 4EWN 0VR 0.01103 0.42439 3.55731
89 1ZMD NAI 0.001751 0.43449 3.59281
90 1CT9 AMP 0.04113 0.40938 3.59281
91 5XDR ADP 0.03252 0.4077 3.59281
92 3NHB ADP 0.0378 0.41699 3.59477
93 3HY2 ATP 0.04659 0.40643 3.63636
94 5D9G GLU ASN LEU TYR PHE GLN 0.04664 0.4064 3.65854
95 5E1M PRO PRO LYS ARG ILE ALA 0.0007875 0.42594 3.73444
96 5E1M SAH 0.0007875 0.42594 3.73444
97 3NZ1 3NY 0.01835 0.42713 3.83142
98 2UYQ SAM 0.0007627 0.51108 3.87097
99 1G55 SAH 0.00001685 0.54386 3.89222
100 4BLW SAH 0.00008258 0.48616 3.89222
101 4BLW AMP 0.000204 0.44758 3.89222
102 4WCX MET 0.02144 0.42102 3.89222
103 3GCZ SAM 0.00003013 0.5377 3.90071
104 1I1N SAH 0.00001631 0.51091 3.9823
105 4D79 ATP 0.01148 0.41689 3.98551
106 4QEK GLC 0.003066 0.43718 3.98671
107 1VPD TLA 0.01604 0.44173 4.01338
108 1HXD BTN 0.02132 0.40719 4.04984
109 2BES RES 0.01721 0.42193 4.06977
110 3O7W SAM 0.0002021 0.51453 4.08163
111 2IDX ATP 0.02882 0.40705 4.08163
112 3P9T TCL 0.01038 0.43725 4.10959
113 2YJD YJD 0.01426 0.41892 4.16667
114 5FJJ MAN 0.04058 0.43708 4.19162
115 5MBC FMN 0.01776 0.41425 4.19162
116 1P4A PCP 0.01548 0.41389 4.21053
117 2G30 ALA ALA PHE 0.0002379 0.48892 4.26357
118 1YXM ADE 0.001591 0.49123 4.29043
119 1KYQ NAD 0.01305 0.41745 4.37956
120 3GN8 DEX 0.02242 0.40035 4.41767
121 5UFS 1TA 0.008844 0.41304 4.43548
122 1DZK PRZ 0.008944 0.42885 4.4586
123 4ITU NAI 0.003464 0.4044 4.46097
124 1ZDU P3A 0.01136 0.40037 4.4898
125 4M38 SAH 0.000006791 0.55623 4.49102
126 5KOK SAH 0.00006916 0.51573 4.49102
127 5KXQ GDP 0.04538 0.40019 4.49102
128 3AB4 LYS 0.03569 0.40561 4.49438
129 4USI ATP 0.01424 0.4066 4.54545
130 3GDH SAH 0.000005657 0.5438 4.56432
131 3JUC PCA 0.03352 0.41685 4.57516
132 2XG5 EC5 0.04398 0.4084 4.62428
133 2XG5 EC2 0.04398 0.4084 4.62428
134 4RW3 TDA 0.01161 0.42137 4.63576
135 2CBZ ATP 0.01427 0.45059 4.64135
136 4OBW SAM 0.0001426 0.50613 4.66926
137 1JG3 ADN 0.00001948 0.54656 4.68085
138 2ZIF SAM 0.00001267 0.54954 4.7138
139 5LW0 AR6 0.01077 0.40388 4.7619
140 4KRG SAH 0.00000781 0.57136 4.79042
141 5JJR SAH 0.000007762 0.56525 4.79042
142 3M6W SAM 0.0005126 0.48941 4.79042
143 2FR1 NDP 0.003965 0.40446 4.79042
144 4NZ6 DGL 0.0343 0.41855 4.79233
145 1HGX 5GP 0.03233 0.41505 4.91803
146 2O07 MTA 0.00367 0.41557 4.93421
147 2O07 SPD 0.0066 0.40047 4.93421
148 3HVJ 705 0.00002847 0.46951 4.97738
149 3A25 SAM 0.0001031 0.51272 4.98339
150 1N2X SAM 0.0000878 0.49724 4.98339
151 1SBR VIB 0.02556 0.42469 5
152 3PT9 SAH 0.00002575 0.54089 5.08982
153 5X62 SAH 0.00004991 0.53292 5.08982
154 4Y2H SAH 0.00009066 0.44074 5.08982
155 4Y2H 49K 0.00009205 0.44052 5.08982
156 1J78 OLA 0.03525 0.40681 5.08982
157 3RF4 FUN 0.03791 0.41519 5.17241
158 1L1E SAH 0.0003248 0.48063 5.22648
159 5BW4 SAM 0.00005428 0.40063 5.24345
160 3LF0 ATP 0.01479 0.40312 5.26316
161 2PK3 A2R 0.004674 0.43176 5.29595
162 1W73 NAP 0.004601 0.41968 5.29801
163 3EGI ADP 0.00001862 0.59633 5.33981
164 1UWK NAD 0.001255 0.41011 5.38922
165 1UWK URO 0.001255 0.41011 5.38922
166 2D2I NAP 0.01242 0.4038 5.38922
167 4D7E FAD 0.00299 0.40022 5.38922
168 3NBC LAT 0.04153 0.41297 5.40541
169 4FZV SAM 0.00002618 0.52986 5.43933
170 4RDH AMP 0.007128 0.43367 5.55556
171 5D8U 0N8 0.01136 0.4352 5.58376
172 4CJX NAP 0.01139 0.40032 5.64263
173 4M73 SAH 0.00005319 0.43968 5.68862
174 4M73 M72 0.00009738 0.43411 5.68862
175 4KIB SAH 0.000001661 0.40958 5.68862
176 4GVF NDG 0.04336 0.40456 5.68862
177 4GVF NAG 0.04336 0.40456 5.68862
178 2VDV SAM 0.000003933 0.59964 5.69106
179 3FPF TNA 0.0000236 0.46631 5.7047
180 3FPF MTA 0.0000236 0.46631 5.7047
181 5UGW GSH 0.01234 0.42926 5.71429
182 1JQ3 AAT 0.003157 0.40592 5.74324
183 5E8J SAH 0.0001524 0.52063 5.76923
184 1L5Y BEF 0.003044 0.45802 5.80645
185 4RYV ZEA 0.02326 0.41888 5.80645
186 4CS9 AMP 0.03624 0.4166 5.82011
187 1GEG NAD 0.006389 0.40102 5.85938
188 1F3L SAH 0.000008388 0.54669 5.919
189 2VWA PTY 0.0358 0.4216 5.94059
190 4UBS DIF 0.009606 0.43757 5.98802
191 1OBB NAD 0.00631 0.41382 5.98802
192 3VZ3 NAP 0.005141 0.40241 5.98802
193 4II2 ATP 0.006725 0.42134 6.0241
194 2ZQO NGA 0.01799 0.43364 6.15385
195 4AZT SAM 0.0000414 0.53125 6.28743
196 5CX6 CDP 0.004754 0.46674 6.28743
197 5LD5 NAD 0.01251 0.40366 6.28743
198 2GQS C2R 0.02828 0.40747 6.32911
199 4DSU BZI 0.0004512 0.52411 6.34921
200 4DMG SAM 0.0002137 0.51904 6.36132
201 4CQK PIO 0.04936 0.41477 6.38298
202 5THY SAH 0.00006106 0.5133 6.41975
203 3GWZ SAH 0.0003155 0.50491 6.58683
204 3GXO SAH 0.0006404 0.4847 6.58683
205 3ICT ADP 0.00876 0.43694 6.58683
206 2W92 NGT 0.03591 0.40973 6.58683
207 2FK8 SAM 0.0005888 0.469 6.60377
208 2NXE SAM 0.000006991 0.56737 6.69291
209 4NTO 1PW 0.004899 0.46708 6.76329
210 4NBU NAI 0.005011 0.40284 6.8
211 5JE0 SAH 0.0003883 0.44578 6.88259
212 5JE0 AZ8 0.0003883 0.44578 6.88259
213 4LWP SAH 0.00000321 0.58318 6.88623
214 5DX8 SFG 0.00001133 0.53583 6.88623
215 5DXA SFG 0.00001822 0.52687 6.88623
216 2JHP SAH 0.00408 0.44164 6.88623
217 1Y8Q ATP 0.00147 0.44083 6.88623
218 5DX0 SFG 0.000005704 0.43122 6.88623
219 5DWQ SFG 0.000004709 0.42903 6.88623
220 5DX1 SFG 0.000007939 0.42837 6.88623
221 3TL1 JRO 0.02991 0.4209 6.91824
222 1JJ7 ADP 0.01742 0.44713 6.92308
223 4IWN GEK 0.00002074 0.52444 6.9869
224 5A7Y SAH 0.03381 0.4103 7.05128
225 2Q46 NAP 0.003141 0.41569 7.11462
226 3PQC GDP 0.03068 0.40569 7.17949
227 1QZZ SAM 0.00004512 0.54693 7.18563
228 5K8V 6RE 0.00001665 0.41986 7.18563
229 1ZEM NAD 0.001029 0.44101 7.25191
230 1V7Z CRN 0.04866 0.4019 7.30769
231 3A27 SAM 0.00002189 0.54419 7.35294
232 3T7S SAM 0.000008836 0.56261 7.46269
233 1XDS SAM 0.00004225 0.54835 7.48503
234 5MRH Q9Z 0.002956 0.47074 7.48503
235 4HXY NDP 0.004052 0.40641 7.48503
236 5TVA COA 0.02285 0.40886 7.5
237 2HNK SAH 0.0002877 0.483 7.53138
238 2P41 SAH 0.000004053 0.40899 7.54098
239 2WPB ZZI 0.0134 0.44014 7.56579
240 1QKQ MAN 0.002389 0.42749 7.74648
241 5F8F SFG 0.001263 0.47032 7.78443
242 1O94 AMP 0.006459 0.42862 7.78443
243 3QSB 743 0.01692 0.42613 7.78443
244 3GQT UFO 0.01642 0.42298 7.78443
245 3X0D SAH 0.000003253 0.41458 7.78443
246 5G3R NAG 0.04303 0.41212 7.78443
247 3HQP FDP 0.0416 0.40552 7.78443
248 4CVN ADP 0.04675 0.41011 7.8534
249 3EVG SAH 0.000006067 0.57025 8
250 5E72 SAM 0.000009411 0.41679 8.08383
251 3GRU AMP 0.00002523 0.52074 8.13559
252 3MQ2 SAH 0.0003079 0.49522 8.25688
253 1VE3 SAM 0.00001443 0.55265 8.37004
254 2PXX SAH 0.0002682 0.48874 8.37209
255 4WOE ADP 0.003552 0.47472 8.38323
256 4EI7 GDP 0.01099 0.40612 8.38323
257 1U3G ADP 0.0158 0.43621 8.46561
258 3VYW SAM 0.0005311 0.47102 8.76623
259 1GT4 UNA 0.01093 0.42459 8.80503
260 5DM1 SAH 0.0009473 0.41351 8.98876
261 5DM1 5D7 0.001073 0.40944 8.98876
262 1Q7B NAP 0.006607 0.40045 9.01639
263 5XVK SAH 0.0007034 0.45802 9.15493
264 5XVQ SAH 0.001195 0.44802 9.15493
265 5M45 AMP 0.03187 0.40172 9.28144
266 3EGV SAH 0.00001292 0.56093 9.52381
267 2XVM SAH 0.00009903 0.52994 9.54774
268 5F6U 5VK 0.004674 0.44882 9.55414
269 3LCV SAM 0.00169 0.44149 9.60854
270 4KBA 1QM 0.04907 0.4052 9.66767
271 5K7U SAM 0.006798 0.42757 9.77778
272 1DL5 SAH 0.000015 0.51668 9.77918
273 3H2B SAH 0.000004616 0.56965 9.85222
274 4QM7 GTP 0.03395 0.4102 9.94152
275 3FZG SAM 0.004098 0.44541 10
276 5MWE TCE 0.03426 0.41764 10
277 3CYI ATP 0.03782 0.41661 10
278 2J9D AMP 0.0164 0.41269 10.084
279 2J9D ADP 0.01896 0.40096 10.084
280 5M6N 7H9 0.01655 0.43511 10.1695
281 3GU3 SAH 0.00004759 0.55904 10.1796
282 3A4T SFG 0.00000239 0.57078 10.219
283 5IL1 SAM 0.005643 0.43137 10.3774
284 4P83 U5P 0.04693 0.40274 10.4396
285 1GOJ ADP 0.02675 0.43428 10.479
286 3OQJ 3CX 0.01385 0.4307 10.5058
287 3WUR O4B 0.04839 0.4078 10.5263
288 1LSS NAD 0.0009044 0.46061 10.7143
289 4KRI SAH 0.00003757 0.52279 10.7784
290 4RLT FSE 0.03916 0.40352 10.8844
291 3H4S ADP 0.04734 0.41627 11.0778
292 3JQ3 ADP 0.0142 0.43013 11.3772
293 2AOT SAH 0.0001168 0.5207 11.6438
294 1JQD SAH 0.001768 0.42296 11.6438
295 1JQD HSM 0.003103 0.42125 11.6438
296 3DXY SAM 0.00001335 0.58029 11.9266
297 2IDO TMP 0.02101 0.43472 12.0482
298 5XLY C2E 0.02245 0.40611 12.0996
299 2OBF F83 0.0009425 0.40331 13.1488
300 2OBF SAH 0.0009425 0.40331 13.1488
301 3LU1 NAD 0.004488 0.40706 13.4615
302 3S1S SAH 0.0001969 0.48202 13.4731
303 4R6W SAH 0.0005002 0.43867 13.5659
304 3LKZ SFG 0.00002155 0.53896 14.3302
305 5FA5 MTA 0.00002656 0.55202 14.3713
306 4X60 SFG 0.0003293 0.42704 14.3713
307 4X60 3XV 0.0003662 0.4231 14.3713
308 3VC1 SAH 0.0001564 0.48637 14.4231
309 3VC1 GST 0.002422 0.40351 14.4231
310 5DX3 EST 0.03157 0.40836 14.5594
311 3QV1 NAD 0.006754 0.40988 14.6341
312 4MGA 27L 0.02461 0.42801 14.902
313 4MG9 27K 0.03044 0.42048 14.902
314 1I7M CG 0.02759 0.41878 14.9254
315 3UUD EST 0.03814 0.4009 15.1394
316 4QTU SAM 0.0000158 0.54514 16.2963
317 3W5J GDP 0.02256 0.42981 16.6667
318 4K55 H6P 0.03023 0.40939 16.9355
319 5ULP KB1 0.00000745 0.5387 17.9104
320 1NV8 SAM 0.00004133 0.4907 17.9577
321 1NV8 MEQ 0.0001291 0.4745 17.9577
322 5L95 AMP 0.003417 0.43801 18.2796
323 3BGD SAH 0.0005989 0.46105 20.7692
324 3BGD PM6 0.0009944 0.43857 20.7692
325 3N7S 3N7 0.005025 0.4705 20.8696
326 5CHR 4NC 0.03098 0.42325 21.1679
327 1JJV ATP 0.02193 0.43122 21.3592
328 3GUZ PAF 0.006963 0.4558 22.1591
329 5MGZ SAH 0.00002713 0.53437 22.8814
330 5TVF CGQ 0.02189 0.4242 23.5294
331 1L3I SAH 0.0001842 0.47548 36.4583
332 5FA8 SAM 0.0000009155 0.58324 37.8882
Pocket No.: 2; Query (leader) PDB : 5MW4; Ligand: 5JU; Similar sites found: 85
This union binding pocket(no: 2) in the query (biounit: 5mw4.bio2) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.01651 0.4189 None
2 5KVA SAM 0.00005606 0.42343 1.43885
3 1EJ0 SAM 0.0000583 0.40769 1.66667
4 4JBL MET 0.04811 0.40384 1.79641
5 1NW5 SAM 0.00004666 0.40862 2.50784
6 1XG5 NAP 0.003974 0.40017 2.50896
7 1SQF SAM 0.000008846 0.42666 2.69461
8 3TKY SAH 0.00007145 0.41086 2.69461
9 1U1J MET 0.03078 0.41078 2.69461
10 5BWD FUM 0.0444 0.40625 2.69461
11 1H5R G1P 0.02244 0.41013 2.73038
12 3NUG NAD 0.003255 0.40345 2.83401
13 3BXO SAM 0.0000199 0.40031 2.92887
14 1P77 ATR 0.04998 0.40293 2.94118
15 5W3Y IHP 0.04641 0.40093 2.99401
16 2VDF OCT 0.01171 0.42143 3.16206
17 1I9G SAM 0.00005704 0.41843 3.21429
18 3KC1 2T6 0.01068 0.41219 3.29341
19 4D42 NAP 0.006124 0.40106 3.29341
20 4D42 W0I 0.006124 0.40106 3.29341
21 1Y75 NAG 0.03654 0.40648 3.38983
22 2W3L DRO 0.02224 0.42385 3.47222
23 1XTP SAI 0.00002482 0.4099 3.54331
24 4TQG NDP 0.0006053 0.40945 3.71517
25 4WCX ALA 0.04806 0.40315 3.89222
26 4CLO NAP 0.005525 0.40191 4.16667
27 3NDJ JHZ 0.002272 0.41481 4.19162
28 3NDJ SAH 0.002272 0.41481 4.19162
29 5T67 JHZ 0.002632 0.41149 4.19162
30 5T67 SAH 0.001939 0.41149 4.19162
31 3LCC SAH 0.000004912 0.42063 4.25532
32 2WA2 SAM 0.00003133 0.40816 4.34783
33 5N5D SAM 0.00007355 0.40632 4.42478
34 3K7S R52 0.03976 0.40092 4.46927
35 5KY9 GDP 0.02471 0.40458 4.49102
36 4AG5 ADP 0.04776 0.40697 4.79042
37 3I53 SAH 0.0001033 0.40453 4.81928
38 3DGY 2GP 0.04669 0.40457 5.15464
39 1WG8 SAM 0.0000603 0.42472 5.26316
40 1W6U NAP 0.005839 0.40884 5.29801
41 3DUW SAH 0.0001214 0.40169 5.38117
42 5JGL SAM 0.0000317 0.41411 5.53633
43 3KJM 245 0.01944 0.41328 5.68862
44 2PZM NAD 0.002934 0.40783 5.68862
45 2PZM UDP 0.002934 0.40783 5.68862
46 5E9W SAH 0.00002349 0.4073 5.76923
47 1OW4 2AN 0.022 0.41056 6.20155
48 3FUU ADN 0.00002394 0.41697 6.27306
49 4AZW SAM 0.00004894 0.41153 6.28743
50 5THZ SAH 0.0001449 0.41185 6.41975
51 3JWH SAH 0.00001006 0.40352 6.45161
52 4RPL 3UC 0.00594 0.41219 6.88623
53 4RPL FAD 0.005534 0.41149 6.88623
54 4UCI SAM 0.00008686 0.40512 6.88623
55 2CJU PHX 0.004485 0.46426 7.07965
56 3VSV XYS 0.02172 0.41693 7.18563
57 2YN4 39J 0.01059 0.43967 7.20339
58 4BQS ADP 0.04285 0.4066 7.38636
59 2PNC CLU 0.005031 0.45519 7.48503
60 1G60 SAM 0.0001048 0.40248 7.69231
61 1K0E TRP 0.03444 0.4007 7.78443
62 1H5Q NAP 0.004473 0.40059 7.92453
63 4P8O 883 0.03045 0.41071 8.02139
64 1G0C CBI 0.01704 0.41876 8.38323
65 4WZ6 ATP 0.04263 0.4101 8.62069
66 1OFL NGK GCD 0.005084 0.45059 8.68263
67 4WGF HX2 0.03133 0.42043 8.78049
68 1Y7P RIP 0.007763 0.45006 8.96861
69 1Z3C SA8 0.0002959 0.41921 9.0604
70 1RL4 BL5 0.02461 0.40523 9.57447
71 4PNE SAH 0.00008028 0.41724 9.60265
72 2YY7 NAD 0.0009869 0.40635 9.61539
73 2HK9 SKM 0.02452 0.41704 10.1818
74 3B5J 12D 0.02372 0.42063 10.2881
75 2XT3 ADP 0.03024 0.42165 10.479
76 1O5I NAD 0.01473 0.40274 10.8434
77 2GBB CIT 0.04382 0.40607 10.8974
78 3NCQ ATP 0.01193 0.40395 11.7647
79 5FUI APY 0.001465 0.47983 13.6364
80 2PX8 SAH 0.00005717 0.40875 14.8699
81 3Q87 SAM 0.00007577 0.41942 15.2941
82 3PFG SAM 0.01514 0.40492 18.2509
83 3PFG TLO 0.01514 0.40492 18.2509
84 1R1Q ACE ARG GLU PTR VAL ASN VAL 0.0487 0.40518 19
85 5M58 SAH 0.00003037 0.41031 19.1304
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