Receptor
PDB id Resolution Class Description Source Keywords
2X1L 2.3 Å EC: 6.1.1.10 CRYSTAL STRUCTURE OF MYCOBACTERIUM SMEGMATIS METHIONYL-TRNA SYNTHETASE IN COMPLEX WITH METHIONINE AND ADENOSINE MYCOBACTERIUM SMEGMATIS NUCLEOTIDE-BINDING PROTEIN BIOSYNTHESIS LIGASE AMINOACYL-SYNTHETASE
Ref.: FLEXIBILITY AND COMMUNICATION WITHIN THE STRUCTURE OF THE MYCOBACTERIUM SMEGMATIS METHIONYL-TRNA SYNTHETASE. FEBS J. V. 277 3947 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2HP A:603;
B:603;
C:603;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.987 H2 O4 P OP(=O...
ADN A:601;
B:601;
C:601;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
267.241 C10 H13 N5 O4 c1nc(...
CXS A:602;
B:602;
C:602;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
221.317 C9 H19 N O3 S C1CCC...
MET A:600;
B:600;
C:600;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
149.211 C5 H11 N O2 S CSCC[...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2X1L 2.3 Å EC: 6.1.1.10 CRYSTAL STRUCTURE OF MYCOBACTERIUM SMEGMATIS METHIONYL-TRNA SYNTHETASE IN COMPLEX WITH METHIONINE AND ADENOSINE MYCOBACTERIUM SMEGMATIS NUCLEOTIDE-BINDING PROTEIN BIOSYNTHESIS LIGASE AMINOACYL-SYNTHETASE
Ref.: FLEXIBILITY AND COMMUNICATION WITHIN THE STRUCTURE OF THE MYCOBACTERIUM SMEGMATIS METHIONYL-TRNA SYNTHETASE. FEBS J. V. 277 3947 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2X1L - ADN C10 H13 N5 O4 c1nc(c2c(n....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2X1L - ADN C10 H13 N5 O4 c1nc(c2c(n....
2 5K0S ic50 = 0.006 uM 0OU C19 H19 Cl2 N3 O c1ccc2c(c1....
3 4PY2 ic50 = 0.272 uM 43E C15 H17 Cl2 N3 O S c1cscc1NC(....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2X1L - ADN C10 H13 N5 O4 c1nc(c2c(n....
2 4ZT4 - 4RO C16 H15 Cl2 F2 N5 c1cc2c(nc1....
3 4MW1 - 44F C16 H20 Cl N3 O2 S COc1cc(cc(....
4 4MWE - 2EN C21 H26 Cl N3 O2 S C=CCc1cc(c....
5 4ZT5 - 4RN C17 H19 Cl2 N5 C[C@@H](CN....
6 4ZT7 - 4RC C18 H19 Cl2 F N6 c1cc(nc2c1....
7 4MVY - 387 C17 H19 Cl2 N3 O2 c1cc(cc(c1....
8 5J59 ic50 < 50 nM N93 C16 H16 Cl3 N5 CN(CCNCc1c....
9 4MWB - 2EK C13 H15 Cl2 N3 O S2 c1cscc1NC(....
10 5V49 ic50 < 50 nM 8WA C18 H19 Cl3 N6 CN(CCN[C@@....
11 4MW0 - 392 C17 H19 Cl2 N3 O2 c1ccc(c(c1....
12 4MW5 - 415 C18 H22 Cl N3 O2 COc1cc(cc(....
13 4ZT6 - 4RD C18 H18 Cl2 F N5 O c1cc(nc2c1....
14 4MW4 - MET C5 H11 N O2 S CSCC[C@@H]....
15 4MW2 - MET C5 H11 N O2 S CSCC[C@@H]....
16 4MWD - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
17 5K0S ic50 = 0.006 uM 0OU C19 H19 Cl2 N3 O c1ccc2c(c1....
18 4PY2 ic50 = 0.272 uM 43E C15 H17 Cl2 N3 O S c1cscc1NC(....
19 3KFL - ME8 C15 H23 N6 O8 P S CSCC[C@@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ADN; Similar ligands found: 286
No: Ligand ECFP6 Tc MDL keys Tc
1 XYA 1 1
2 ADN 1 1
3 RAB 1 1
4 5N5 0.811321 0.967742
5 5CD 0.796296 0.920635
6 A4D 0.796296 0.967742
7 MTA 0.758621 0.878788
8 EP4 0.754386 0.852941
9 M2T 0.741379 0.828571
10 DTA 0.741379 0.865672
11 AMP 0.709677 0.842857
12 A 0.709677 0.842857
13 3DH 0.704918 0.878788
14 ZAS 0.68254 0.84058
15 5AD 0.672727 0.854839
16 6RE 0.671875 0.830986
17 SRA 0.671875 0.797297
18 AMP MG 0.661538 0.819444
19 DSH 0.661538 0.842857
20 AOC 0.661538 0.907692
21 7D7 0.660714 0.875
22 A3N 0.651515 0.923077
23 A2D 0.651515 0.84507
24 ABM 0.651515 0.819444
25 J7C 0.651515 0.842857
26 ADP 0.647059 0.84507
27 S4M 0.641791 0.766234
28 GJV 0.641791 0.819444
29 3AM 0.640625 0.828571
30 AN2 0.637681 0.833333
31 A12 0.632353 0.810811
32 AP2 0.632353 0.810811
33 BA3 0.632353 0.84507
34 MAO 0.632353 0.75641
35 Y3J 0.627119 0.828125
36 AP5 0.623188 0.84507
37 5AS 0.623188 0.714286
38 B4P 0.623188 0.84507
39 ATP 0.619718 0.84507
40 5X8 0.619718 0.865672
41 SON 0.614286 0.786667
42 A7D 0.614286 0.909091
43 APC 0.611111 0.810811
44 AQP 0.611111 0.84507
45 5FA 0.611111 0.84507
46 2FA 0.606557 0.924242
47 26A 0.606557 0.893939
48 M33 0.605634 0.833333
49 CA0 0.605634 0.821918
50 AU1 0.605634 0.821918
51 MHZ 0.605634 0.75641
52 ADP MG 0.605634 0.808219
53 ADX 0.605634 0.759494
54 AGS 0.60274 0.8
55 AD9 0.60274 0.821918
56 SAP 0.60274 0.8
57 2AM 0.6 0.842857
58 SFG 0.597222 0.850746
59 50T 0.597222 0.833333
60 BEF ADP 0.597222 0.786667
61 ACP 0.597222 0.821918
62 ADP BEF 0.597222 0.786667
63 MTP 0.590164 0.852941
64 APR 0.589041 0.84507
65 PRX 0.589041 0.797297
66 AR6 0.589041 0.84507
67 A3G 0.588235 0.938462
68 TAT 0.586667 0.810811
69 ACQ 0.586667 0.821918
70 A3P 0.585714 0.816901
71 RBY 0.581081 0.810811
72 ADV 0.581081 0.810811
73 SA8 0.581081 0.794521
74 ADP PO3 0.581081 0.842857
75 A5D 0.581081 0.865672
76 1DA 0.580645 1
77 6MD 0.580645 0.952381
78 ADQ 0.575 0.847222
79 OVE 0.573529 0.808219
80 SAH 0.573333 0.84058
81 SAI 0.573333 0.828571
82 ATP MG 0.573333 0.808219
83 G5A 0.573333 0.714286
84 A22 0.56962 0.833333
85 GAP 0.565789 0.821918
86 ANP 0.565789 0.821918
87 SAM 0.565789 0.773333
88 NEC 0.565217 0.876923
89 3AD 0.564516 0.951613
90 25A 0.5625 0.819444
91 7D5 0.560606 0.780822
92 AAT 0.558442 0.819444
93 5AL 0.558442 0.808219
94 EEM 0.558442 0.773333
95 ATF 0.551282 0.810811
96 ADP ALF 0.551282 0.776316
97 A5A 0.551282 0.719512
98 ALF ADP 0.551282 0.776316
99 CC5 0.55 0.935484
100 A3S 0.547945 0.953125
101 VO4 ADP 0.544304 0.808219
102 ADP VO4 0.544304 0.808219
103 SSA 0.544304 0.73494
104 SMM 0.544304 0.74359
105 ANP MG 0.544304 0.776316
106 S7M 0.544304 0.773333
107 SRP 0.544304 0.810811
108 QQX 0.544118 0.756757
109 S8M 0.54321 0.805556
110 ADP BMA 0.542169 0.847222
111 A2P 0.541667 0.802817
112 3D1 0.539683 0.907692
113 3L1 0.539683 0.907692
114 PAP 0.539474 0.830986
115 52H 0.5375 0.694118
116 54H 0.5375 0.702381
117 VMS 0.5375 0.702381
118 LSS 0.536585 0.678161
119 ACK 0.536232 0.811594
120 QQY 0.536232 0.767123
121 A3T 0.533333 0.968254
122 TSB 0.530864 0.731707
123 MAP 0.530864 0.8
124 53H 0.530864 0.694118
125 DAL AMP 0.530864 0.808219
126 5CA 0.530864 0.73494
127 GEK 0.52439 0.805556
128 8QN 0.52439 0.808219
129 OOB 0.52439 0.808219
130 5SV 0.52439 0.75641
131 OAD 0.52381 0.821918
132 25L 0.523256 0.833333
133 PPS 0.518987 0.7375
134 DSZ 0.518072 0.714286
135 4AD 0.518072 0.8
136 NSS 0.518072 0.714286
137 0UM 0.518072 0.808219
138 A1R 0.518072 0.813333
139 AMO 0.518072 0.810811
140 PAJ 0.518072 0.792208
141 A A 0.517647 0.819444
142 6CR 0.515152 0.910448
143 RP1 0.514286 0.77027
144 SP1 0.514286 0.77027
145 2VA 0.513158 0.938462
146 62X 0.511905 0.74359
147 00A 0.511905 0.766234
148 NVA LMS 0.511905 0.678161
149 DLL 0.511905 0.808219
150 AHX 0.511905 0.802632
151 3OD 0.511628 0.821918
152 ME8 0.511628 0.728395
153 PTJ 0.511628 0.75641
154 7D3 0.506849 0.783784
155 V3L 0.506329 0.819444
156 K15 0.505882 0.763158
157 3UK 0.505882 0.797297
158 LEU LMS 0.505882 0.678161
159 A6D 0.505882 0.763158
160 GSU 0.5 0.694118
161 2BA 0.5 0.814286
162 KAA 0.5 0.689655
163 PR8 0.5 0.759494
164 AD3 0.5 1
165 P5A 0.5 0.681818
166 CMP 0.5 0.826087
167 NVA 2AD 0.5 0.867647
168 ATR 0.5 0.816901
169 5F1 0.5 0.80597
170 LAD 0.5 0.769231
171 WAQ 0.5 0.766234
172 ATP A A A 0.494382 0.830986
173 FYA 0.494253 0.808219
174 BIS 0.494253 0.789474
175 SXZ 0.494253 0.773333
176 NB8 0.494253 0.779221
177 TXA 0.494253 0.810811
178 JB6 0.494253 0.766234
179 1ZZ 0.494253 0.728395
180 SO8 0.493671 0.924242
181 VRT 0.493671 0.897059
182 IVH 0.493333 0.835616
183 KB1 0.488636 0.783784
184 MYR AMP 0.488636 0.728395
185 2A5 0.487179 0.797297
186 NOC 0.484375 0.903226
187 4UV 0.483516 0.776316
188 9SN 0.483146 0.75641
189 A2R 0.481928 0.833333
190 7D4 0.480519 0.783784
191 FA5 0.477778 0.786667
192 YAP 0.477778 0.776316
193 D3Y 0.47619 0.924242
194 AFH 0.473118 0.792208
195 AR6 AR6 0.473118 0.819444
196 YSA 0.472527 0.694118
197 XAH 0.472527 0.75
198 TYR AMP 0.472527 0.786667
199 TBN 0.46875 0.983607
200 3BH 0.46875 0.953125
201 AMP DBH 0.467391 0.821918
202 101 0.465753 0.780822
203 LAQ 0.463158 0.728395
204 TO1 0.462687 0.952381
205 7C5 0.462366 0.819444
206 G3A 0.462366 0.779221
207 UPA 0.459184 0.813333
208 LPA AMP 0.458333 0.728395
209 4UU 0.457447 0.776316
210 7MD 0.457447 0.772152
211 G5P 0.457447 0.779221
212 A A A 0.454545 0.808219
213 5ID 0.454545 0.923077
214 GTA 0.452632 0.75
215 TAD 0.452632 0.769231
216 4YB 0.452632 0.678161
217 KH3 0.452632 0.776316
218 3NZ 0.449438 0.884058
219 TYM 0.44898 0.786667
220 OMR 0.44898 0.740741
221 WSA 0.44898 0.702381
222 AHZ 0.447917 0.728395
223 ARG AMP 0.447917 0.740741
224 139 0.445545 0.782051
225 48N 0.443299 0.779221
226 YLP 0.443299 0.731707
227 ARJ 0.441176 0.857143
228 AFX 0.441176 0.768116
229 AV2 0.440476 0.77027
230 D5M 0.44 0.756757
231 DA 0.44 0.756757
232 5J9 0.43956 0.773333
233 TXD 0.438776 0.789474
234 NAX 0.438776 0.759494
235 6V0 0.438776 0.779221
236 UP5 0.438776 0.8
237 NXX 0.438776 0.810811
238 DND 0.438776 0.810811
239 NAI 0.438776 0.789474
240 4UW 0.438776 0.746835
241 PO4 PO4 A A A A PO4 0.438202 0.802817
242 NA7 0.438202 0.810811
243 MZR 0.4375 0.859375
244 V1N 0.43617 0.819444
245 HO4 0.434783 0.952381
246 649 0.434343 0.662921
247 AF3 ADP 3PG 0.434343 0.746835
248 TXE 0.434343 0.789474
249 ALF ADP 3PG 0.434343 0.746835
250 LA8 ALF 3PG 0.434343 0.746835
251 IMO 0.434211 0.777778
252 3AT 0.433735 0.819444
253 G A A A 0.432692 0.779221
254 YLB 0.43 0.731707
255 YLC 0.43 0.75
256 AP0 0.43 0.779221
257 7MC 0.43 0.753086
258 4TC 0.43 0.779221
259 SGV 0.428571 0.967742
260 BS5 0.427184 0.674157
261 A4P 0.425743 0.73494
262 IOT 0.421569 0.722892
263 DAT 0.419753 0.76
264 COD 0.419048 0.72619
265 YLA 0.417476 0.731707
266 ADJ 0.417476 0.740741
267 T5A 0.417476 0.731707
268 AS 0.415584 0.717949
269 J1D 0.415094 0.625
270 0XU 0.414634 0.823529
271 CNA 0.413462 0.810811
272 AYB 0.413462 0.722892
273 103 0.413333 0.716216
274 A U 0.411765 0.8
275 GMP 0.410959 0.882353
276 NAD IBO 0.409524 0.776316
277 GGZ 0.409091 0.7125
278 ITT 0.407407 0.791667
279 BTX 0.40566 0.710843
280 NAD 0.40566 0.808219
281 4TA 0.40566 0.719512
282 SFB 0.401961 0.709302
283 U A G G 0.401869 0.766234
284 BT5 0.401869 0.702381
285 DZD 0.401869 0.769231
286 DTP 0.4 0.76
Ligand no: 2; Ligand: MET; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 MET 1 1
2 MED 1 1
3 DBB 0.518519 0.655172
4 ABA 0.518519 0.655172
5 2FM 0.514286 0.666667
6 NVA 0.5 0.758621
7 MF3 0.5 0.647059
8 DAB 0.466667 0.636364
9 HSE 0.466667 0.617647
10 SME 0.457143 0.717949
11 MHO 0.457143 0.717949
12 HCS 0.451613 0.733333
13 API 0.451613 0.606061
14 CDT 0.447368 0.756757
15 2MM 0.444444 0.657143
16 NLE 0.441176 0.766667
17 ONL 0.441176 0.71875
18 UN1 0.428571 0.606061
19 11C 0.428571 0.606061
20 MSE 0.428571 0.9
21 GGL 0.424242 0.625
22 GLU 0.424242 0.625
23 DGL 0.424242 0.625
24 CBH 0.418605 0.685714
25 ORN 0.411765 0.65625
26 AME 0.410256 0.771429
27 FME 0.410256 0.84375
28 LEU 0.40625 0.666667
29 CYS 0.4 0.666667
30 C2N 0.4 0.633333
31 DCY 0.4 0.666667
32 JM6 0.4 0.7
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2X1L; Ligand: ADN; Similar sites found: 83
This union binding pocket(no: 1) in the query (biounit: 2x1l.bio3) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1T9D FAD 0.04319 0.42007 1.52672
2 1T9D PYD 0.04319 0.42007 1.52672
3 1T9D 1MM 0.04404 0.42007 1.52672
4 5FJN FAD 0.03583 0.40399 1.75439
5 5FJN BE2 0.03995 0.40399 1.75439
6 1BOB ACO 0.007655 0.41621 1.875
7 5GM9 CBK 0.01565 0.40974 1.87793
8 2GKS ADP 0.001047 0.45304 2.09924
9 1MXH NAP 0.02976 0.40453 2.17391
10 1ZCB GDP 0.009542 0.41324 2.20994
11 1T36 U 0.009135 0.40572 2.35602
12 1HSK FAD 0.02035 0.40981 2.45399
13 1RP0 AHZ 0.02053 0.40636 2.46479
14 4MAF ADX 0.0003297 0.46969 2.48092
15 3WXM GTP 0.01447 0.40467 2.48092
16 1GP2 GDP 0.003891 0.42833 2.54958
17 2VVM FAD 0.02872 0.40713 2.62626
18 2VVL FAD 0.03692 0.40248 2.62626
19 3AWJ COA 0.003447 0.4252 2.73632
20 2VZZ SCA 0.009434 0.4191 2.75229
21 3G5D 1N1 0.03992 0.40838 2.7972
22 1XMV ADP 0.001913 0.42439 2.80899
23 1BDB NAD 0.02186 0.40614 2.88809
24 1R6T TYM 0.000005337 0.58709 2.93501
25 4JB1 FAD 0.03081 0.41207 2.94118
26 4JB1 NAP 0.0298 0.41207 2.94118
27 1J09 ATP 0.0004224 0.46926 2.99145
28 1J09 GLU 0.0004224 0.46926 2.99145
29 1V47 ADX 0.000252 0.47962 3.15186
30 1R6U TYM 0.00003572 0.52769 3.20366
31 4JD3 PLM 0.01237 0.42825 3.39943
32 4JD3 COA 0.01139 0.42825 3.39943
33 3NRR D16 0.03044 0.41083 3.49515
34 4LAE NAP 0.02675 0.41597 3.59281
35 4LAE 1VM 0.02675 0.41597 3.59281
36 1KY8 NAP 0.0204 0.41552 3.59281
37 4PIV NDP 0.02364 0.40221 3.62595
38 1JUV NDP 0.005029 0.42943 3.62694
39 1K4M NAD 0.001121 0.46047 3.75587
40 2NVK FAD 0.01847 0.41769 3.89344
41 5JFL NAD 0.01729 0.40641 4.00763
42 3ZL8 ADP 0.01135 0.40317 4.11899
43 2PID YSA 0.00001227 0.55372 4.21348
44 1JIL 485 0.002938 0.43035 4.28571
45 1H5Q NAP 0.02483 0.40118 4.5283
46 1QHG ATP 0.008271 0.40373 4.58015
47 5LLT DND 0.001553 0.45958 4.69484
48 4J75 TYM 0.0000009078 0.60968 4.88998
49 1NUS NMN 0.004603 0.45078 4.96183
50 1NUS APC 0.004508 0.4474 4.96183
51 4KM2 TOP 0.01302 0.42247 5.02793
52 1EE0 CAA 0.006253 0.42492 5.22388
53 5WX3 COA 0.00629 0.4218 5.55556
54 1G0N NDP 0.01826 0.41515 5.65371
55 1G0N PHH 0.02499 0.41107 5.65371
56 2D3M COA 0.007848 0.41238 5.72519
57 3N39 FMN 0.01546 0.40181 5.88235
58 1N1D C2G 0.002258 0.44281 6.20155
59 1NAA 6FA 0.03429 0.40579 6.29771
60 2AHR NAP 0.02144 0.40428 6.56371
61 3COW 52H 0.00006608 0.5435 6.97674
62 1N62 FAD 0.01546 0.41875 7.22892
63 2X3F APC 0.00002572 0.54033 7.36842
64 3CX8 GSP 0.01436 0.40901 7.38916
65 4FJU NAI 0.01546 0.41001 7.69231
66 3C8Z 5CA 0.0000003502 0.61152 7.72947
67 1AOE NDP 0.01081 0.42747 7.8125
68 1AOE GW3 0.01081 0.42747 7.8125
69 3JUC PCA 0.01816 0.41089 7.84314
70 1KQN NAD 0.0007323 0.47678 7.8853
71 2H29 DND 0.002237 0.45325 7.93651
72 4NAT 2W5 0.01183 0.42353 8.125
73 3QWI NAP 0.01495 0.4131 8.14815
74 3QWI CUE 0.02277 0.4131 8.14815
75 1U72 NDP 0.02009 0.42312 8.60215
76 1U72 MTX 0.02009 0.42312 8.60215
77 3AFH GSU 0.00002497 0.5208 8.60656
78 5G5G MCN 0.03114 0.40162 12.5786
79 1F9A ATP 0.01301 0.40041 13.6905
80 2V0C LEU LMS 0.000001164 0.59534 15.2672
81 1JZS MRC 0.000001658 0.57751 16.9847
82 3ZIU LSS 0.000001947 0.58486 20.4198
83 2QTR NXX 0.00005306 0.53515 23.8095
Pocket No.: 2; Query (leader) PDB : 2X1L; Ligand: MET; Similar sites found: 120
This union binding pocket(no: 2) in the query (biounit: 2x1l.bio3) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1OLT SAM 0.008923 0.4268 1.33588
2 4RLQ 3SK 0.0286 0.42006 1.34875
3 4CYI ATP 0.01642 0.41361 1.36986
4 2UZ1 TPP 0.03241 0.40373 1.52672
5 2FV5 541 0.03303 0.40764 1.53257
6 1OFD AKG 0.04443 0.40565 1.71756
7 5FJN BE2 0.03331 0.42084 1.75439
8 5IXK 6EW 0.03333 0.4132 1.75439
9 1IYK MYA 0.03434 0.40769 1.78571
10 2WOX NDP 0.02489 0.41454 1.84049
11 2ZYI STE 0.03406 0.40337 1.89474
12 4LH0 GLV 0.03903 0.41512 1.9084
13 1X1T NAD 0.04448 0.40383 1.92308
14 3UR0 SVR 0.01843 0.43366 1.94175
15 4C2Z MYA 0.03262 0.41552 1.95122
16 2X5W K2B 0.03367 0.40068 2.04545
17 3ZKK XYP XYP XYP XYP 0.0456 0.40051 2.17918
18 1Z45 GAL 0.01427 0.40095 2.48092
19 1WPY BTN 0.03076 0.40602 2.55319
20 4JWH SAH 0.0304 0.40096 2.55591
21 4Q86 AMP 0.01931 0.40373 2.67176
22 1LH0 PRP 0.01275 0.43354 2.8169
23 5JKG 6LF 0.03058 0.42019 2.89389
24 4K37 SAM 0.01136 0.4173 2.97297
25 4K38 SAM 0.01488 0.41441 2.97297
26 3LM9 ADP 0.01958 0.40421 2.98013
27 1J09 GLU 0.01376 0.4168 2.99145
28 5EXE 5SR 0.009121 0.43953 3.03797
29 3A51 VDY 0.01143 0.41621 3.16302
30 2WSA 646 0.03978 0.43494 3.19635
31 2WSA MYA 0.03978 0.43494 3.19635
32 4LIX AG8 0.03014 0.40533 3.24427
33 3JZB 4HY 0.02336 0.41208 3.37079
34 1JG3 ADN 0.005442 0.45076 3.43511
35 2D7I UDP 0.007819 0.42222 3.43511
36 2P1C GG3 0.02532 0.41608 3.43511
37 5UWA 8ND 0.01359 0.43284 3.44828
38 1SR7 MOF 0.02603 0.41455 3.4749
39 2YNC YNC 0.01526 0.43245 3.64583
40 1W5F G2P 0.01701 0.41486 3.68272
41 4M4Q 21A 0.02802 0.40418 3.73444
42 2W41 ADP 0.00862 0.41888 3.74753
43 3ZLR X0B 0.004043 0.46605 3.79747
44 1TMT DPN PRO ARG 0.02715 0.40143 3.861
45 4JLS 3ZE 0.02662 0.4002 3.94737
46 1UKW FAD 0.0293 0.40019 3.95778
47 3MDV CL6 0.04373 0.40694 4.16667
48 3GZ9 D32 0.03738 0.41677 4.19847
49 3WB0 FEG 0.01858 0.41553 4.21687
50 1NHZ 486 0.0198 0.411 4.28571
51 2RHO GSP 0.01016 0.42673 4.30769
52 3KFC 61X 0.03668 0.40619 4.34783
53 5VAH SAH 0.01855 0.40224 4.36681
54 4GYI ADP 0.01672 0.40626 4.53401
55 5HES 032 0.02837 0.40125 4.56026
56 2ZW5 COA 0.02071 0.40597 4.65116
57 3GKJ HC3 0.01279 0.41682 4.74138
58 1JQN DCO 0.01463 0.4059 4.77099
59 1I1N SAH 0.008416 0.43909 4.86726
60 2VAP GDP 0.01684 0.4228 4.94506
61 4IZC 1GZ 0.04009 0.40581 5.09091
62 3IX8 TX3 0.03483 0.4029 5.20231
63 3ABA FLI 0.01642 0.42344 5.21092
64 4R08 URI 0.01379 0.43327 5.34351
65 5JBX MLI 0.009663 0.40241 5.36398
66 4K6B GLU 0.007472 0.4126 5.59006
67 5EPO TUD 0.008713 0.42285 5.72519
68 3H0A D30 0.03048 0.40848 5.72519
69 4QWT ACD 0.02668 0.40956 5.91603
70 2NPA MMB 0.02217 0.41346 5.92593
71 5L92 C0R 0.02298 0.41622 6.09756
72 5L92 MLA 0.0208 0.41235 6.09756
73 1FBY REA 0.02612 0.40162 6.10687
74 3E7O 35F 0.03482 0.40594 6.11111
75 3HRD FAD 0.04641 0.40589 6.25
76 5V3Y 5V8 0.01743 0.40317 6.29371
77 3WVR AMP 0.01718 0.40328 6.29771
78 1NZY BCA 0.02364 0.41487 6.3197
79 1JXZ BCA 0.03104 0.40809 6.3197
80 2VC7 HT5 0.01374 0.41625 6.36943
81 1OFU GDP 0.007874 0.4285 6.72269
82 5MES 7LT 0.003076 0.44249 6.79012
83 3SVJ 4LI 0.02648 0.40048 6.89655
84 1Q11 TYE 0.009307 0.40419 7.25806
85 2MBR EPU 0.0498 0.42033 7.35294
86 5JPH COA 0.01037 0.42616 7.63889
87 3C8Z 5CA 0.01258 0.41561 7.72947
88 2FXV 5GP 0.009573 0.42789 7.73196
89 4JJF N2I 0.03202 0.41086 7.84884
90 4JJF FE9 0.02901 0.41086 7.84884
91 2H29 DND 0.01383 0.436 7.93651
92 4HXY NDP 0.02036 0.42254 8.01527
93 5B4B LP5 0.02796 0.41164 8.06452
94 3T6E MQ9 0.04799 0.40538 8.14607
95 1S17 GNR 0.02582 0.40141 8.88889
96 5XDT GDP 0.03126 0.40263 8.96947
97 5IOK ACE GLN THR ALA ARG KCR SER THR 0.04003 0.40638 9.15493
98 5MY8 RXZ 0.01829 0.41258 9.92366
99 4TMC HBA 0.019 0.41564 9.92556
100 3X1M COA 0.01871 0.44788 10.6918
101 5F5N NAD 0.0389 0.40014 10.7266
102 4C5N ACP 0.02875 0.41238 11.2319
103 4C5N PXL 0.03003 0.41238 11.2319
104 5T9F TYR 0.04076 0.40903 11.4391
105 5T9F NAP 0.04621 0.40393 11.4391
106 5UWS GNP 0.03595 0.40126 11.8881
107 4A91 GLU 0.00004533 0.46093 12.4161
108 4EWH T77 0.02846 0.40742 13.0909
109 2JBZ COA 0.0389 0.4027 13.2867
110 1OYB HBA 0.03951 0.40063 14.75
111 1OYB FMN 0.03343 0.40063 14.75
112 2V0C LEU LMS 0.0002034 0.51981 15.2672
113 4QXR 1YE 0.02598 0.41671 15.4255
114 1JZS MRC 0.002621 0.45679 16.9847
115 2XBL M7P 0.0114 0.41789 19.1919
116 3ZIU LSS 0.0003252 0.50782 20.4198
117 2PS1 PRP 0.001984 0.45931 21.2389
118 2PS1 ORO 0.001474 0.45051 21.2389
119 2QTR NXX 0.02268 0.41871 23.8095
120 3B1M KRC 0.02712 0.40345 42.1053
Pocket No.: 3; Query (leader) PDB : 2X1L; Ligand: ADN; Similar sites found: 45
This union binding pocket(no: 3) in the query (biounit: 2x1l.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3UYK 0CX 0.03087 0.40766 1.80879
2 1X54 4AD 0.00726 0.42714 2.07373
3 5AE2 FYC 0.03816 0.42564 2.09924
4 5AE2 FAD 0.03816 0.42564 2.09924
5 1MXH DHF 0.03611 0.40699 2.17391
6 2CER PGI 0.01744 0.41487 2.24949
7 1V97 FAD 0.04652 0.41457 2.29008
8 1F0X FAD 0.01794 0.42291 2.48092
9 4YSW NAI 0.03268 0.42237 2.48092
10 3IHG FAD 0.02257 0.41035 2.48092
11 5KDO GDP 0.0126 0.40881 2.51397
12 2XTZ GSP 0.02002 0.40524 2.54237
13 3JQ9 NAP 0.02856 0.40395 2.77778
14 1ORR NAD 0.01895 0.41652 3.17003
15 2I0K FAD 0.04222 0.40056 3.24427
16 5BSR COA 0.04863 0.41225 3.43511
17 3A7R LAQ 0.04005 0.40176 3.56083
18 1QFY NAP 0.0427 0.40127 3.57143
19 1QFY FAD 0.0427 0.40127 3.57143
20 1FIQ FAD 0.02461 0.41174 3.65297
21 1AE1 NAP 0.01907 0.41637 3.663
22 3TAY MN0 0.0127 0.41509 3.68098
23 2Y4N DLL 0.0267 0.40424 3.89016
24 4W93 3L9 0.03337 0.40275 4.03226
25 2ZRU FMN 0.04023 0.40264 4.07609
26 5T0K SAM 0.01572 0.40049 4.27046
27 4EI7 GDP 0.02276 0.40101 4.62725
28 2FLI DX5 0.01744 0.40359 4.77099
29 1WVC CTP 0.01771 0.4079 5.01931
30 1DJL NAP 0.02717 0.40845 5.15267
31 1D6H COA 0.0246 0.4202 5.16796
32 2Y4O DLL 0.01276 0.41346 5.19187
33 5BV6 35G 0.003277 0.43528 5.26316
34 4NVQ 2OD 0.03341 0.40381 5.96491
35 4NVQ SAH 0.03184 0.40381 5.96491
36 1PN4 HDC 0.0208 0.40719 6.42857
37 1YUM NCN 0.01247 0.41074 8.26446
38 4M7V NAP 0.01678 0.41693 8.57143
39 5A0R ACE GLU VAL ASN PRO 0.01818 0.41012 8.58586
40 5KF6 FAD 0.03915 0.40023 8.77863
41 5KF6 TFB 0.03915 0.40023 8.77863
42 4RFM 3P6 0.03397 0.41434 9.3985
43 3KLJ FAD 0.03498 0.40277 10.9091
44 4C5N ACP 0.01951 0.4058 11.2319
45 5EPK 5R0 PHE ALA LEU ELY 5R5 0.01361 0.40153 23.6364
Pocket No.: 4; Query (leader) PDB : 2X1L; Ligand: MET; Similar sites found: 38
This union binding pocket(no: 4) in the query (biounit: 2x1l.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3VRY B43 0.04164 0.40139 1.10132
2 2NNJ 225 0.0185 0.40032 1.47059
3 3NT6 FAD 0.03445 0.41858 1.71756
4 1N46 PFA 0.01128 0.428 1.93798
5 5TUF TDC 0.03526 0.42699 2.20049
6 5DRB 5FJ 0.04224 0.4176 2.4055
7 1SAY PYR 0.04483 0.40821 2.49307
8 2X3N FAD 0.039 0.41333 2.75689
9 4DI8 0GY 0.01875 0.40421 2.9703
10 4DI8 0GZ 0.01875 0.40421 2.9703
11 1FS5 TLA 0.01673 0.40646 3.00752
12 3OII SAH 0.02266 0.40993 3.16206
13 3B2Q ATP 0.02951 0.40565 3.19829
14 2QM9 TDZ 0.03155 0.40278 3.22581
15 2BJ4 OHT 0.02709 0.40226 3.57143
16 2YNE YNE 0.04168 0.43486 3.64583
17 2YNE NHW 0.04168 0.43486 3.64583
18 3VXE DPN PRO ARG 0.02465 0.40495 3.861
19 2ANM CDO 0.03466 0.40461 3.89105
20 4IVG ANP 0.01821 0.41672 4.19847
21 2Y6Q FAD 0.0388 0.40969 4.19847
22 2CWH PYC 0.04238 0.40545 4.95627
23 2CWH NDP 0.0354 0.40545 4.95627
24 2Q28 ADP 0.02215 0.40536 4.96183
25 3L0E G58 0.03611 0.40207 5.13834
26 1RJD SAM 0.02322 0.40347 5.15267
27 5ECP ATP 0.01729 0.43132 5.8296
28 2GJ3 FAD 0.008778 0.43101 5.83333
29 1O9J NAD 0.02796 0.41036 5.98802
30 2P54 735 0.02785 0.40956 5.99251
31 3N7O N7O 0.02575 0.41177 6.19469
32 5L9O GOP 0.01647 0.41216 7.46269
33 2V3A FAD 0.04148 0.41704 7.55208
34 2JCB ADP 0.01594 0.40212 8
35 1MH1 GNP 0.02454 0.40996 8.60215
36 4QJK COA 0.03221 0.40535 9.78723
37 3GXZ BMA MAN MAN MAN 0.01897 0.4006 12.8713
38 5TVF PUT 0.003106 0.40342 16.4706
Pocket No.: 5; Query (leader) PDB : 2X1L; Ligand: MET; Similar sites found: 11
This union binding pocket(no: 5) in the query (biounit: 2x1l.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5TUF FAD 0.02954 0.42932 2.20049
2 2H04 4UN 0.02161 0.40265 3.51438
3 2HNK SAH 0.01965 0.41143 4.1841
4 3AI7 TPP 0.03598 0.40209 4.77099
5 2F1K NAP 0.04063 0.40102 5.01792
6 4CS4 AXZ 0.01814 0.43727 5.47445
7 1I1D 16G 0.03603 0.40905 5.59006
8 5ECP MET 0.04726 0.40915 5.8296
9 5ECP JAA 0.04726 0.40915 5.8296
10 4YUW 4JU 0.03521 0.44685 7.56579
11 4CQE CQE 0.0472 0.40307 10.4317
Pocket No.: 6; Query (leader) PDB : 2X1L; Ligand: ADN; Similar sites found: 37
This union binding pocket(no: 6) in the query (biounit: 2x1l.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Q4W FAD 0.04766 0.40031 1.14504
2 2BJK NAD 0.03998 0.4044 1.35659
3 4PFC 2QX 0.02727 0.40373 1.52672
4 3VET TOY 0.03664 0.42518 1.71756
5 3VET CP 0.04322 0.41595 1.71756
6 3VET ADP 0.04322 0.41595 1.71756
7 1F76 FMN 0.03161 0.40042 1.78571
8 4LH0 GLV 0.04317 0.40459 1.9084
9 4R0M FA5 0.02276 0.40777 2.17729
10 2C49 ANP 0.01856 0.40629 2.31788
11 4OKS 2T9 0.00894 0.40537 2.37069
12 4EHU ANP 0.02634 0.40168 2.53623
13 2BSA FAD 0.01275 0.44447 2.64026
14 4O1M NAD 0.03786 0.40131 2.85714
15 2R75 01G 0.01206 0.4247 2.95858
16 2IVN ANP 0.01777 0.41331 3.33333
17 5BSR AMP 0.04745 0.40684 3.43511
18 3VZ3 SSN 0.0436 0.40338 3.43511
19 3VZ3 NAP 0.03899 0.40177 3.43511
20 3BF1 PAU 0.01259 0.40311 3.61446
21 3BF1 ADP 0.02687 0.40124 3.61446
22 5TDF ADP 0.017 0.40653 3.7123
23 3GC8 B45 0.02648 0.40006 4.05405
24 1YKI NFZ 0.04203 0.40324 4.14747
25 4C3Y FAD 0.04954 0.40497 4.15094
26 5HSA FAS 0.03142 0.4166 4.96183
27 2OOR TXP 0.02587 0.40754 5.17241
28 4ITU 1HS 0.03794 0.41299 5.20446
29 3HL4 CDC 0.02198 0.40094 5.50847
30 4W6Z 8ID 0.03689 0.40826 6.34006
31 4D57 ARG AMP 0.0406 0.40505 6.87023
32 4QYS PLP SEP 0.01724 0.41254 7.69231
33 5ODQ 9SB 0.02829 0.40153 8.20611
34 4NMC FAD 0.03682 0.40926 8.58779
35 4NMC 2OP 0.03534 0.40926 8.58779
36 4CZG QH3 0.04954 0.4004 8.58779
37 4CZG ADP 0.04748 0.4004 8.58779
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