Receptor
PDB id Resolution Class Description Source Keywords
2AOT 1.9 Å EC: 2.1.1.8 HISTAMINE METHYLTRANSFERASE COMPLEXED WITH THE ANTIHISTAMINE DRUG DIPHENHYDRAMINE HOMO SAPIENS CLASSIC METHYLTRANSFERASE FOLD PROTEIN-DRUG COMPLEX
Ref.: STRUCTURAL BASIS FOR INHIBITION OF HISTAMINE N-METHYLTRANSFERASE BY DIVERSE DRUGS J.MOL.BIOL. V. 353 334 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2PM A:400;
B:401;
Valid;
Valid;
none;
none;
submit data
255.355 C17 H21 N O CN(C)...
SAH A:500;
B:501;
Valid;
Valid;
none;
none;
submit data
384.411 C14 H20 N6 O5 S c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2AOT 1.9 Å EC: 2.1.1.8 HISTAMINE METHYLTRANSFERASE COMPLEXED WITH THE ANTIHISTAMINE DRUG DIPHENHYDRAMINE HOMO SAPIENS CLASSIC METHYLTRANSFERASE FOLD PROTEIN-DRUG COMPLEX
Ref.: STRUCTURAL BASIS FOR INHIBITION OF HISTAMINE N-METHYLTRANSFERASE BY DIVERSE DRUGS J.MOL.BIOL. V. 353 334 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2AOT - SAH C14 H20 N6 O5 S c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2AOT - SAH C14 H20 N6 O5 S c1nc(c2c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2AOT - SAH C14 H20 N6 O5 S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2PM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2PM 1 1
Ligand no: 2; Ligand: SAH; Similar ligands found: 197
No: Ligand ECFP6 Tc MDL keys Tc
1 SAH 1 1
2 5X8 0.759494 0.969697
3 A7D 0.734177 0.926471
4 TT8 0.709302 0.970588
5 SXZ 0.692308 0.916667
6 DSH 0.692308 0.914286
7 DTA 0.666667 0.857143
8 3DH 0.662338 0.869565
9 S8M 0.655556 0.901408
10 SFG 0.635294 0.954545
11 SA8 0.62069 0.915493
12 EEM 0.617977 0.890411
13 MTA 0.615385 0.869565
14 SAI 0.613636 0.955882
15 S7M 0.586957 0.916667
16 36A 0.586538 0.90411
17 K15 0.583333 0.878378
18 RAB 0.573333 0.84058
19 ADN 0.573333 0.84058
20 XYA 0.573333 0.84058
21 62X 0.572917 0.855263
22 5CD 0.571429 0.852941
23 0UM 0.5625 0.876712
24 5N5 0.558442 0.84058
25 A4D 0.551282 0.867647
26 SAM 0.537634 0.916667
27 SSA 0.536842 0.712644
28 SMM 0.536842 0.88
29 KB1 0.534653 0.902778
30 A5D 0.532609 0.857143
31 SIB 0.53125 0.928571
32 EP4 0.530864 0.819444
33 DSZ 0.530612 0.732558
34 GSU 0.53 0.752941
35 AMP 0.529412 0.763158
36 A 0.529412 0.763158
37 5CA 0.525773 0.712644
38 ME8 0.524752 0.8125
39 M2T 0.52439 0.821918
40 6RE 0.523256 0.824324
41 GJV 0.522727 0.813333
42 AAT 0.515789 0.863014
43 LSS 0.515152 0.696629
44 KAA 0.514852 0.727273
45 J7C 0.511364 0.835616
46 A5A 0.510417 0.697674
47 SON 0.505495 0.805195
48 SRP 0.505155 0.805195
49 5AL 0.5 0.779221
50 VMS 0.5 0.681818
51 KH3 0.5 0.866667
52 ADX 0.5 0.694118
53 CA0 0.5 0.769231
54 AMP MG 0.5 0.74359
55 AMO 0.5 0.805195
56 54H 0.5 0.681818
57 AHX 0.49505 0.753086
58 TSB 0.494949 0.689655
59 53H 0.494949 0.674157
60 G5A 0.494737 0.712644
61 A2D 0.494382 0.74359
62 ABM 0.494382 0.74359
63 ZAS 0.494253 0.808219
64 A6D 0.490196 0.759494
65 8QN 0.49 0.779221
66 GEK 0.49 0.956522
67 GAP 0.489583 0.769231
68 A3S 0.48913 0.884058
69 AN2 0.48913 0.734177
70 S4M 0.488889 0.831169
71 SRA 0.488636 0.746835
72 LAD 0.485437 0.810127
73 52H 0.484848 0.674157
74 A12 0.483516 0.759494
75 BA3 0.483516 0.74359
76 AP2 0.483516 0.759494
77 AOC 0.483146 0.842857
78 NEC 0.483146 0.788732
79 Y3J 0.481481 0.768116
80 NVA LMS 0.480392 0.696629
81 VRT 0.479167 0.861111
82 50T 0.478723 0.734177
83 5AS 0.478261 0.655556
84 B4P 0.478261 0.74359
85 ADP 0.478261 0.74359
86 AP5 0.478261 0.74359
87 A3N 0.477778 0.830986
88 YSA 0.476636 0.712644
89 XAH 0.476636 0.768293
90 0XU 0.473684 0.897059
91 WAQ 0.471154 0.807692
92 NSS 0.470588 0.712644
93 5AD 0.468354 0.791045
94 ADP MG 0.468085 0.734177
95 AU1 0.468085 0.725
96 M33 0.468085 0.734177
97 MAO 0.467391 0.797468
98 TXA 0.466667 0.759494
99 A3G 0.466667 0.871429
100 NB8 0.466667 0.775
101 3AM 0.465909 0.727273
102 DAL AMP 0.465347 0.779221
103 ATP 0.463158 0.74359
104 ADP BEF 0.463158 0.716049
105 A3T 0.463158 0.842857
106 BEF ADP 0.463158 0.716049
107 ACP 0.463158 0.746835
108 7D7 0.4625 0.785714
109 LEU LMS 0.461538 0.677778
110 APC 0.458333 0.759494
111 AQP 0.458333 0.74359
112 APR 0.458333 0.766234
113 PRX 0.458333 0.746835
114 AR6 0.458333 0.766234
115 5FA 0.458333 0.74359
116 IOT 0.456897 0.761905
117 4AD 0.456311 0.794872
118 PAJ 0.456311 0.722892
119 WSA 0.45614 0.72093
120 FA5 0.453704 0.805195
121 YAP 0.453704 0.794872
122 RBY 0.453608 0.782051
123 ADV 0.453608 0.782051
124 ADP PO3 0.453608 0.763158
125 AD9 0.453608 0.725
126 SAP 0.453608 0.728395
127 AGS 0.453608 0.728395
128 PTJ 0.45283 0.731707
129 MHZ 0.452632 0.797468
130 00A 0.451923 0.740741
131 A3P 0.451613 0.74026
132 YLP 0.451327 0.771084
133 7MD 0.45045 0.768293
134 ALF ADP 0.45 0.707317
135 ADP ALF 0.45 0.707317
136 ATP MG 0.44898 0.734177
137 2VA 0.447917 0.819444
138 OOB 0.446602 0.779221
139 ANP 0.444444 0.725
140 ACQ 0.444444 0.746835
141 TAT 0.444444 0.7375
142 P5A 0.443396 0.719101
143 7D5 0.443182 0.708861
144 ARG AMP 0.442478 0.759036
145 A1R 0.442308 0.7625
146 YLC 0.439655 0.790123
147 2AM 0.438202 0.717949
148 DLL 0.438095 0.779221
149 A22 0.436893 0.734177
150 D3Y 0.436893 0.859155
151 TYR AMP 0.436364 0.782051
152 ATF 0.435644 0.716049
153 MYR AMP 0.435185 0.746988
154 SO8 0.434343 0.808219
155 3UK 0.433962 0.769231
156 OAD 0.433962 0.769231
157 TAD 0.433628 0.765432
158 25A 0.432692 0.74359
159 ANP MG 0.431373 0.707317
160 VO4 ADP 0.431373 0.734177
161 ADP VO4 0.431373 0.734177
162 9SN 0.431193 0.731707
163 TYM 0.431034 0.805195
164 PR8 0.429907 0.8
165 ADQ 0.428571 0.746835
166 YLB 0.42735 0.771084
167 3OD 0.425926 0.769231
168 FYA 0.425926 0.779221
169 1ZZ 0.425926 0.746988
170 PPS 0.425743 0.674419
171 NVA 2AD 0.424242 0.808219
172 MAP 0.423077 0.707317
173 A2P 0.421053 0.727273
174 4YB 0.421053 0.735632
175 ADP BMA 0.420561 0.746835
176 5SV 0.419048 0.731707
177 3NZ 0.416667 0.824324
178 YLA 0.416667 0.771084
179 48N 0.413793 0.753086
180 LPA AMP 0.413793 0.768293
181 AYB 0.413223 0.761905
182 QQY 0.413043 0.696203
183 ACK 0.413043 0.710526
184 JB6 0.412844 0.7625
185 BIS 0.412844 0.719512
186 PAP 0.41 0.730769
187 OVE 0.408602 0.7125
188 4UV 0.40708 0.75
189 AMP DBH 0.40708 0.746835
190 3AD 0.406977 0.852941
191 AF3 ADP 3PG 0.40678 0.743902
192 OMR 0.40678 0.738095
193 LAQ 0.405172 0.768293
194 A A 0.40367 0.74359
195 7C5 0.403509 0.789474
196 7MC 0.403361 0.75
197 4UU 0.4 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2AOT; Ligand: SAH; Similar sites found: 352
This union binding pocket(no: 1) in the query (biounit: 2aot.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5DM1 SAH 0.000001101 0.41955 None
2 5DM1 5D7 0.000001186 0.41447 None
3 5EOW FAD 0.01353 0.41396 1.36986
4 1NW5 SAM 0.001687 0.40853 1.36986
5 1WG8 SAM 0.0001019 0.50051 1.40351
6 1P1C SAH 0.00005487 0.44759 1.50754
7 3G2O SAM 0.000000942 0.5503 1.71233
8 3X0D SAH 0.000003735 0.51204 1.71233
9 4LWP SAH 0.00005416 0.50199 1.71233
10 3VSE SAH 0.0004066 0.46851 1.71233
11 1E1M FAD 0.003128 0.46194 1.71233
12 5MBX SP5 0.005104 0.45201 1.71233
13 5MBX FAD 0.005104 0.45201 1.71233
14 2YX1 SFG 0.0006265 0.44381 1.71233
15 4XFR CIT 0.0069 0.43074 1.71233
16 3WCZ CIT 0.03208 0.40687 1.71233
17 2QQF A1R 0.01412 0.40312 1.71233
18 5JGL SAM 0.000009985 0.53217 1.7301
19 4BLW SAH 0.0006548 0.40128 1.7301
20 5ULP KB1 0.0003501 0.41289 1.86567
21 4NEC SAH 0.00003764 0.50375 1.89394
22 3BGD SAH 0.0001278 0.43571 1.92308
23 1G60 SAM 0.0004823 0.43343 1.92308
24 3BGD PM6 0.0001936 0.40693 1.92308
25 3NDJ JHZ 0.000002664 0.60883 2.05479
26 5GM1 SAH 0.000000172 0.53444 2.05479
27 4RPL 3UC 0.002722 0.47364 2.05479
28 5U8U FAD 0.003104 0.46939 2.05479
29 4RPL FAD 0.003689 0.46488 2.05479
30 3ICR FAD 0.002649 0.45142 2.05479
31 1N2X SAM 0.00006712 0.44382 2.05479
32 3ICT ADP 0.002143 0.43498 2.05479
33 3ICS ADP 0.002488 0.43197 2.05479
34 2V3V MGD 0.0256 0.4256 2.05479
35 1X87 NAD 0.0002627 0.42138 2.05479
36 3VYW SAM 0.0008474 0.41686 2.05479
37 5U5G NAP 0.01642 0.40406 2.05479
38 1LSS NAD 0.002464 0.40089 2.14286
39 5LOG SAH 0.001853 0.43518 2.14592
40 5L95 AMP 0.0072 0.40853 2.15054
41 4K28 NAD 0.000494 0.405 2.23048
42 4J4H 1J1 0.006251 0.44197 2.3166
43 4J4H NAI 0.0362 0.44101 2.3166
44 3MB5 SAM 0.000009546 0.47242 2.35294
45 3FRH SAH 0.00001813 0.53289 2.37154
46 2Q1S NAI 0.001061 0.47718 2.39726
47 1Q9I TEO 0.002098 0.47303 2.39726
48 3NJ4 NAD 0.01384 0.45529 2.39726
49 5EB4 FAD 0.003705 0.44754 2.39726
50 4USR FAD 0.002586 0.44718 2.39726
51 3OND ADN 0.00701 0.44034 2.39726
52 3NJ4 AFX 0.03298 0.43467 2.39726
53 1FP2 SAH 0.01351 0.41507 2.39726
54 1V6A TRE 0.01298 0.41387 2.39726
55 1LDN NAD 0.02217 0.40029 2.39726
56 5JCJ 6JM 0.01936 0.40248 2.43056
57 4FC7 COA 0.01253 0.42352 2.52708
58 5DX0 SFG 0.00003879 0.52183 2.73973
59 5DWQ SFG 0.00005626 0.51239 2.73973
60 5DX1 SFG 0.0001619 0.4931 2.73973
61 1V59 NAD 0.0001884 0.48403 2.73973
62 4EIP K2C 0.002557 0.46122 2.73973
63 4EIP FAD 0.002557 0.46122 2.73973
64 1RJD SAM 0.00007723 0.45571 2.73973
65 3NTD FAD 0.002557 0.45327 2.73973
66 1SQF SAM 0.0003305 0.44637 2.73973
67 5A3B APR 0.0019 0.44515 2.73973
68 3F8D FAD 0.01512 0.43698 2.73973
69 5DXA SFG 0.0001427 0.43313 2.73973
70 5DX8 SFG 0.0002057 0.42823 2.73973
71 3ZNN FAD 0.01683 0.4272 2.73973
72 5X20 NAD 0.01125 0.40771 2.73973
73 1XHL NDP 0.01874 0.40493 2.73973
74 1Q8S MAN MMA 0.0176 0.4055 2.77778
75 2GNB MAN 0.01956 0.40269 2.77778
76 2PXX SAH 0.000003075 0.51627 2.7907
77 3LCV SAM 0.00001924 0.53171 2.84698
78 1WY7 SAH 0.0005803 0.41453 2.89855
79 3EVG SAH 0.0003504 0.44456 2.90909
80 1BC5 SAH 0.0001727 0.43034 2.97398
81 3LCC SAH 0.000006245 0.52635 2.97872
82 3T7S SAM 0.000001226 0.57578 2.98507
83 2ZIF SAM 0.00004262 0.47361 3.08219
84 1Z3C SA8 0.000001132 0.45832 3.08219
85 2ZWA SAH 0.0001367 0.44132 3.08219
86 5UAV TFB 0.005205 0.43614 3.08219
87 5UAV NDP 0.005205 0.43614 3.08219
88 1LVL NAD 0.0003998 0.43157 3.08219
89 5KMS NAD 0.0184 0.42589 3.08219
90 3LKZ SFG 0.001009 0.41969 3.08219
91 2O07 MTA 0.0001115 0.41441 3.08219
92 2IZ1 ATR 0.0116 0.41388 3.08219
93 4RW3 SHV 0.009537 0.41001 3.08219
94 2JK0 ASP 0.01754 0.40719 3.08219
95 3GGO ENO 0.03102 0.40318 3.08219
96 2O07 SPD 0.0001366 0.40182 3.08219
97 1R18 SAH 0.00008304 0.44576 3.0837
98 4YAG NAI 0.02288 0.4106 3.11419
99 3D3W NAP 0.007479 0.42517 3.27869
100 3A4T SFG 0.0002822 0.43173 3.28467
101 3A27 SAM 0.0001582 0.46081 3.30882
102 4YMH SAH 0.0003493 0.42935 3.33333
103 5CUQ NSC 0.0007989 0.47014 3.37079
104 3O7W SAM 0.000008446 0.53936 3.42466
105 1J0X NAD 0.003028 0.45479 3.42466
106 5FA5 MTA 0.0006216 0.44983 3.42466
107 4GQB 0XU 0.00004375 0.44255 3.42466
108 1CF2 NAP 0.003853 0.43085 3.42466
109 2P41 SAH 0.001032 0.42623 3.42466
110 4II2 ATP 0.000656 0.42077 3.42466
111 1JS8 MAN MAN BMA 0.01292 0.418 3.42466
112 4PIO SAH 0.00002912 0.41621 3.42466
113 3H2B SAH 0.0000001634 0.5665 3.44828
114 2BZG SAH 0.00006163 0.47559 3.44828
115 3FZG SAM 0.00001258 0.52482 3.5
116 1XTP SAI 0.0000001111 0.5854 3.54331
117 2WA2 SAM 0.002008 0.42948 3.62319
118 2VDV SAM 0.00002333 0.51936 3.65854
119 3DXY SAM 0.000001346 0.58366 3.66972
120 3WV8 ATP 0.0002385 0.47537 3.66972
121 2PX8 SAH 0.005348 0.4002 3.71747
122 3GDH SAH 0.0001628 0.42585 3.73444
123 5E9W SAH 0.00000202 0.54069 3.76712
124 1ZGA SAH 0.00009043 0.4927 3.76712
125 3LXD FAD 0.001366 0.46292 3.76712
126 4YDD MGD 0.02088 0.43022 3.76712
127 4YDD MD1 0.02088 0.43022 3.76712
128 3OJO NAD 0.0003299 0.41898 3.76712
129 1VJT NAD 0.001611 0.40877 3.76712
130 5UAO FAD 0.02289 0.40696 3.76712
131 5O4J SAH 0.01132 0.41769 4.0146
132 5O4J 9KH 0.01132 0.41769 4.0146
133 5O4J PJL 0.01098 0.41719 4.0146
134 5D4V SAH 0.007019 0.41252 4.10448
135 4OPC FDA 0.004135 0.47731 4.10959
136 5BUK FAD 0.002201 0.46257 4.10959
137 3OFK SAH 0.00001386 0.47831 4.16667
138 2HNK SAH 0.001415 0.41047 4.1841
139 3CH6 NAP 0.01544 0.43174 4.1958
140 3RKR NAP 0.008116 0.40807 4.19847
141 1X14 NAD 0.003643 0.40985 4.2394
142 5XLX SAH 0.0002191 0.47477 4.25532
143 3EGI ADP 0.0001175 0.51393 4.36893
144 3FUU ADN 0.00001093 0.49701 4.42804
145 1EJ0 SAM 0.004161 0.40397 4.44444
146 3G89 SAM 0.0000002871 0.60592 4.45205
147 2EFJ SAH 0.000003008 0.53934 4.45205
148 5KOK SAH 0.00001438 0.5304 4.45205
149 5KOK S9T 0.00006909 0.52363 4.45205
150 5KOK R9T 0.0002387 0.49649 4.45205
151 1UWK NAD 0.0007599 0.48633 4.45205
152 3DMH SAM 0.00008638 0.45505 4.45205
153 2BRY FAD 0.001774 0.45499 4.45205
154 5JJR SAH 0.0006724 0.43312 4.45205
155 3H8V ATP 0.001235 0.42357 4.45205
156 3DMH GMP 0.0001291 0.41272 4.45205
157 2PZM UDP 0.02601 0.40868 4.45205
158 2F5X ASP 0.01849 0.40537 4.45205
159 3MCT SAH 0.03897 0.4015 4.45205
160 4RDI ATP 0.0009668 0.44584 4.51389
161 4RDH AMP 0.0007813 0.44543 4.51389
162 2A14 SAH 0.000009466 0.48122 4.56274
163 4XUC 43G 0.000329 0.49123 4.58716
164 4XUC SAM 0.000329 0.49123 4.58716
165 1L3I SAH 0.0002231 0.41193 4.6875
166 4D79 ATP 0.0007238 0.43171 4.71014
167 5THZ SAH 0.000004756 0.55954 4.79452
168 5DNK SAH 0.000003424 0.5226 4.79452
169 5THY SAH 0.000002674 0.51327 4.79452
170 1FP1 SAH 0.00002739 0.50987 4.79452
171 5F2K OCA 0.0002317 0.49565 4.79452
172 5F2K SAH 0.0002317 0.49565 4.79452
173 1G55 SAH 0.00009181 0.45982 4.79452
174 2HK9 ATR 0.0111 0.40578 4.79452
175 1DNP MHF 0.02172 0.40112 4.79452
176 5FJN FAD 0.001378 0.47058 4.82456
177 5FJN BE2 0.001584 0.47058 4.82456
178 5N5D SAM 0.0005215 0.46004 4.86726
179 3GCZ SAM 0.0004295 0.44102 4.96454
180 5FA8 SAM 0.00006949 0.44161 4.96894
181 1I9G SAM 0.00001847 0.47917 5
182 1Q0S SAH 0.0007804 0.40201 5.01931
183 2UYQ SAM 0.00166 0.45924 5.13699
184 4A6D SAM 0.00009585 0.45884 5.13699
185 1KYZ SAH 0.0002069 0.45563 5.13699
186 5M67 NAD 0.007095 0.4409 5.13699
187 5M67 3D1 0.007305 0.44027 5.13699
188 5M67 ADE 0.007987 0.43834 5.13699
189 4UP3 FAD 0.00776 0.43186 5.13699
190 2DFV NAD 0.0002159 0.40852 5.13699
191 3I7S PYR 0.02251 0.40003 5.13699
192 3U31 NAD 0.001779 0.40159 5.17241
193 5M58 SAH 0.000001488 0.57486 5.21739
194 2DPM SAM 0.0006732 0.41542 5.28169
195 2EG5 SAH 0.000002054 0.56719 5.47945
196 4AZT SAM 0.0000005088 0.56126 5.47945
197 4KRG SAH 0.000003276 0.53947 5.47945
198 4AZW SAM 0.00000153 0.53114 5.47945
199 3TKY SAH 0.0001229 0.48836 5.47945
200 4YNU LGC 0.0008263 0.48741 5.47945
201 4YNU FAD 0.0006896 0.48741 5.47945
202 2JJQ SAH 0.0005509 0.45713 5.47945
203 4D7E FAD 0.002107 0.45508 5.47945
204 1F3L SAH 0.000102 0.44635 5.47945
205 5J60 FAD 0.004735 0.44234 5.47945
206 1NV8 MEQ 0.00001731 0.43719 5.47945
207 1NV8 SAM 0.00001957 0.42915 5.47945
208 3TLJ SAH 0.0002143 0.42824 5.47945
209 5DLY SAH 0.00000296 0.41164 5.6391
210 5DLY 5D7 0.000003421 0.40177 5.6391
211 3A25 SAM 0.0002557 0.45228 5.64784
212 3C6K MTA 0.001616 0.46062 5.82192
213 5G3U FDA 0.001966 0.4588 5.82192
214 1PN0 FAD 0.003759 0.4538 5.82192
215 1PN0 IPH 0.003912 0.4538 5.82192
216 5G3U ITW 0.01212 0.42599 5.82192
217 1R6D DAU 0.02426 0.41636 5.82192
218 1R6D NAD 0.02505 0.41636 5.82192
219 1Y8Q ATP 0.0004157 0.41148 5.82192
220 1V5F FAD 0.0416 0.4107 5.82192
221 1KYQ NAD 0.0001009 0.47561 5.83942
222 2VT3 ATP 0.0009021 0.45244 6.04651
223 4XYM COA 0.004586 0.44401 6.08696
224 3QV1 NAD 0.002437 0.43856 6.09756
225 1XDS SAM 0.00002747 0.51615 6.16438
226 1QZZ SAM 0.0001333 0.48506 6.16438
227 3UCL FAD 0.004999 0.45878 6.16438
228 3TKA SAM 0.00136 0.4086 6.16438
229 3DUW SAH 0.0006346 0.42633 6.27803
230 1A5V Y3 0.01151 0.41661 6.32911
231 4C4A SAH 0.000003851 0.51539 6.50685
232 5HJM MTA 0.0002518 0.44169 6.50685
233 3DAG FEG 0.005052 0.42388 6.50685
234 2PT9 S4M 0.000421 0.41073 6.54206
235 1JG3 ADN 0.00005635 0.47813 6.80851
236 2FK8 SAM 0.00000006686 0.56926 6.84932
237 1MO9 KPC 0.007541 0.4571 6.84932
238 1MO9 FAD 0.008813 0.45302 6.84932
239 3MQ2 SAH 0.00006497 0.4837 6.88073
240 3CBG SAH 0.004409 0.40565 6.89655
241 2ZFU SAH 0.0000345 0.46759 6.97674
242 5GWX SAM 0.0001877 0.41575 7.04225
243 5GWX SAR 0.0001877 0.41575 7.04225
244 5ITV NAI 0.01429 0.40939 7.05882
245 3VC1 SAH 0.000001843 0.60845 7.19178
246 4PNE SAH 0.000001308 0.58524 7.19178
247 1ELI PYC 0.0008175 0.47726 7.19178
248 5JCM NAD 0.003898 0.46432 7.19178
249 5JCA FAD 0.003027 0.45383 7.19178
250 5JCM FAD 0.01446 0.43445 7.19178
251 5JCM ISD 0.01486 0.43445 7.19178
252 1TDF FAD 0.03329 0.40572 7.19178
253 3VC1 GST 0.000001843 0.40455 7.19178
254 4QTU SAM 0.0000001501 0.56788 7.21154
255 1NVM NAD 0.002308 0.44954 7.24638
256 3GU3 SAH 0.0000135 0.54464 7.39437
257 4BV6 FAD 0.001624 0.46606 7.53425
258 4MO2 FDA 0.002505 0.45259 7.53425
259 2YVF FAD 0.01707 0.42887 7.53425
260 2YVF NAD 0.01756 0.42887 7.53425
261 1PL6 NAD 0.006157 0.41341 7.53425
262 5JE8 NAD 0.0006345 0.41165 7.53425
263 2JHP SAH 0.006259 0.40046 7.53425
264 5FTW SAH 0.00003497 0.46678 7.8125
265 4KIB SAH 0.0000204 0.51834 7.87671
266 4X9M FAD 0.001512 0.46652 7.87671
267 4DMG SAM 0.0027 0.43032 7.87671
268 1EZ4 NAD 0.009796 0.41194 7.87671
269 4XB2 HSE 0.01517 0.40932 7.87671
270 4XB2 NDP 0.008942 0.40932 7.87671
271 1YXM ADE 0.01441 0.40569 7.87671
272 3P2E SAH 0.000005444 0.49871 8
273 5X62 SAH 0.00000108 0.55835 8.21918
274 5E72 SAM 0.0002169 0.48147 8.21918
275 4DCM SAM 0.001471 0.43326 8.21918
276 4POO SAM 0.0005213 0.40824 8.5
277 5EZ7 FAD 0.000631 0.48387 8.56164
278 5AYV KPL 0.008564 0.42462 8.56164
279 3JWH SAH 0.0000001421 0.629 8.75576
280 5MGZ SAH 0.000001082 0.53452 9.32203
281 4OBW SAM 0.00001097 0.5067 9.33852
282 2NXE SAM 0.00008968 0.46905 9.44882
283 3EGV SAH 0.0001586 0.46713 9.44882
284 5T67 JHZ 0.000002358 0.61015 9.58904
285 5T67 SAH 0.000001701 0.61015 9.58904
286 2CDU ADP 0.003483 0.40957 9.58904
287 3BXO SAM 0.0000007126 0.58802 9.62343
288 3RIY NAD 0.004981 0.42982 9.89011
289 3LST SAH 0.00003071 0.51396 9.93151
290 4YSX FAD 0.006822 0.4346 10.1064
291 5BW4 SAM 0.0000008462 0.57994 10.1124
292 5JE0 AZ8 0.000002987 0.58349 10.1215
293 5JE0 SAH 0.000002987 0.58349 10.1215
294 1QAN SAH 0.00007903 0.44765 10.2459
295 4Y2H 49K 0.0001876 0.50946 10.274
296 4Y2H SAH 0.0002585 0.5027 10.274
297 2R4J 13P 0.004565 0.4529 10.274
298 2EJU SAH 0.0003166 0.44694 10.274
299 1G8K MGD 0.01386 0.4378 10.5263
300 5KVS 6XR 0.005094 0.43314 10.6164
301 5KVS NAP 0.01425 0.40148 10.6164
302 1TPY SAH 0.0000002519 0.53662 10.8014
303 3I53 SAH 0.00002729 0.47429 10.8434
304 5XVQ SAH 0.000003087 0.48784 10.9155
305 1DL5 SAH 0.00007872 0.42704 10.9589
306 3Q87 SAM 0.0004388 0.41183 11.2
307 5E1M SAH 0.0000001829 0.6468 11.2033
308 5E1M PRO PRO LYS ARG ILE ALA 0.0000001829 0.6468 11.2033
309 2PWY SAH 0.000009655 0.47138 11.2403
310 4R6W SAH 0.00001145 0.42116 11.2403
311 5N53 8NB 0.0004297 0.48947 11.2821
312 4M73 SAH 0.000001325 0.60911 11.3014
313 1U2Z SAH 0.0003297 0.47513 11.3014
314 3PT9 SAH 0.0001419 0.46137 11.3014
315 4M73 M72 0.000001226 0.42158 11.3014
316 1VE3 SAM 0.000006089 0.51707 11.4537
317 1L1E SAH 0.0000003118 0.54502 11.4983
318 1ZQ9 SAM 0.00006229 0.47498 11.5789
319 5XVK SAH 0.000002439 0.57284 11.6197
320 5MW4 5JU 0.0001168 0.5207 11.6438
321 1RM4 NDP 0.004155 0.43077 11.6438
322 1ZMD NAI 0.0002642 0.41181 11.6438
323 5KVA SAM 0.001162 0.44822 12.2302
324 5MPT SAH 0.000007259 0.51584 12.6712
325 3GWZ SAH 0.00005723 0.48829 12.6712
326 3GXO SAH 0.0001363 0.47901 12.6712
327 1IM8 SAI 0.000005393 0.50026 12.7049
328 3L9W GSH 0.00008096 0.41229 13.0137
329 3L9W AMP 0.00009174 0.40114 13.0137
330 4M37 SAH 0.000002096 0.52551 13.3562
331 4M38 SAH 0.000001594 0.51858 13.3562
332 4REP FAD 0.0014 0.46706 13.6986
333 3CGD COA 0.0101 0.4494 13.6986
334 3CGD FAD 0.0101 0.4494 13.6986
335 3QOX SAH 0.0001756 0.42974 13.6986
336 5TVF CGQ 0.01134 0.40963 14.1176
337 5DN9 NAD 0.00354 0.44068 14.3836
338 1KPG SAH 0.0000002306 0.538 14.9826
339 3GRU AMP 0.00005179 0.4495 15.0685
340 3ML1 MGD 0.00971 0.44697 15.0685
341 4UCI SAM 0.007167 0.40862 15.411
342 5E8J SAH 0.000003347 0.55758 15.9091
343 2XVM SAH 0.000001327 0.57579 16.0804
344 4FZV SAM 0.0003793 0.46838 16.0959
345 4IWN GEK 0.000002108 0.57574 17.0306
346 3S1S SAH 0.0003153 0.42014 17.8082
347 4KRI SAH 0.0000002794 0.54541 18.1507
348 4ONQ SFG 0.00005881 0.47597 18.1507
349 3OU2 SAH 0.00008519 0.42423 19.2661
350 5KKA 6V0 0.01736 0.40652 21.9178
351 1KPH SAH 0.0000003542 0.53193 22.9965
352 5F8F SFG 0.00003282 0.50639 29.1096
Pocket No.: 2; Query (leader) PDB : 2AOT; Ligand: 2PM; Similar sites found: 14
This union binding pocket(no: 2) in the query (biounit: 2aot.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3P3N AKG 0.01332 0.40793 2.39726
2 1H2K OGA 0.0145 0.40531 2.39726
3 3V1S 0LH 0.01143 0.40254 2.39726
4 2Y0I AKG 0.01788 0.40026 2.39726
5 1QY1 PRZ 0.01916 0.40159 4.02299
6 3NVD OAN 0.01832 0.40087 4.79452
7 1H2M OGA 0.0135 0.40717 5.76923
8 3BRE C2E 0.01424 0.40663 6.16438
9 2V73 SIA 0.01033 0.40226 7.32984
10 4Y0X ADP 0.01107 0.40374 11.6438
11 5A6N U7E 0.01331 0.40585 13.7809
12 1KPG 16A 0.002102 0.40709 14.9826
13 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 0.008424 0.42197 15.7895
14 2XUM OGA 0.01699 0.40132 25
Pocket No.: 3; Query (leader) PDB : 2AOT; Ligand: 2PM; Similar sites found: 9
This union binding pocket(no: 3) in the query (biounit: 2aot.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5F3I 5UJ 0.02974 0.42567 3.42466
2 3T3Z 9PL 0.001459 0.41686 3.42466
3 5L2J 70E 0.03017 0.43232 3.76712
4 5L2J 6UL 0.02876 0.43232 3.76712
5 5L7G 6QE 0.01308 0.41559 3.76712
6 4D06 NAR 0.01511 0.41079 4.24028
7 1JDC GLC GLC GLC GLC 0.01541 0.41037 5.47945
8 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 0.02978 0.4068 6.85921
9 2ZPA ACO 0.02533 0.40104 9.58904
Pocket No.: 4; Query (leader) PDB : 2AOT; Ligand: SAH; Similar sites found: 25
This union binding pocket(no: 4) in the query (biounit: 2aot.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3I7V ATP 0.01063 0.41519 1.49254
2 1P77 ATR 0.01979 0.40199 2.20588
3 2AG8 NAP 0.00128 0.41092 2.28137
4 1BZL FAD 0.0114 0.45337 2.39726
5 4N49 SAM 0.002332 0.4033 2.57009
6 2PHX MAN MAN 0.01933 0.40268 2.77778
7 3PFG SAM 0.002029 0.49024 3.04183
8 3M6W SAM 0.006446 0.4048 3.08219
9 4PIO AVI 0.0001106 0.40333 3.42466
10 4UP4 NDG 0.01923 0.40202 3.42466
11 2C31 ADP 0.03234 0.41974 3.76712
12 2C31 TZD 0.03309 0.41974 3.76712
13 2W47 UNF 0.01845 0.40319 4.16667
14 4RDN 6MD 0.01901 0.40575 4.19162
15 2AF6 BRU 0.02355 0.40026 4.65116
16 4J1Q NDP 0.01606 0.40323 4.79452
17 2Q28 ADP 0.002789 0.40446 5.47945
18 5JCA NDP 0.01007 0.44124 7.19178
19 2YVJ NAI 0.003644 0.40379 7.53425
20 4D3F NAP 0.01116 0.4033 8.21918
21 1I1N SAH 0.0002729 0.40192 8.40708
22 5AYV NAP 0.01286 0.40204 8.56164
23 2NUO BGC 0.008284 0.41258 9.83607
24 2ZUX RAM 0.01529 0.40773 10.6164
25 2XYQ SAH 0.001344 0.42292 14.7541
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