Receptor
PDB id Resolution Class Description Source Keywords
3E9I 2.2 Å EC: 6.1.1.6 LYSYL-TRNA SYNTHETASE FROM BACILLUS STEAROTHERMOPHILUS COMPLEXED WITH L-LYSINE HYDROXAMATE-AMP BACILLUS STEAROTHERMOPHILUS AMINOACYL TRNA SYNTHETASE LIGASE PROTEIN BIOSYNTHESIS ATP-BINDING CYTOPLASM MAGNESIUM METAL-BINDING NUCLEOTIDE-BINDING
Ref.: TWO CRYSTAL STRUCTURES OF LYSYL-TRNA SYNTHETASE FROM BACILLUS STEAROTHERMOPHILUS IN COMPLEX WITH LYSYLADENYLATE-LIKE COMPOUNDS: INSIGHTS INTO THE IRREVERSIBLE FORMATION OF THE ENZYME-BOUND ADENYLATE OF L-LYSINE HYDROXAMATE J.BIOCHEM.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PE A:494;
B:494;
C:1202;
C:494;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
238.278 C10 H22 O6 C(COC...
MG A:1000;
B:1100;
C:1200;
D:1300;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
XAH A:1001;
B:1101;
C:1201;
D:1301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
490.408 C16 H27 N8 O8 P c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3E9I 2.2 Å EC: 6.1.1.6 LYSYL-TRNA SYNTHETASE FROM BACILLUS STEAROTHERMOPHILUS COMPLEXED WITH L-LYSINE HYDROXAMATE-AMP BACILLUS STEAROTHERMOPHILUS AMINOACYL TRNA SYNTHETASE LIGASE PROTEIN BIOSYNTHESIS ATP-BINDING CYTOPLASM MAGNESIUM METAL-BINDING NUCLEOTIDE-BINDING
Ref.: TWO CRYSTAL STRUCTURES OF LYSYL-TRNA SYNTHETASE FROM BACILLUS STEAROTHERMOPHILUS IN COMPLEX WITH LYSYLADENYLATE-LIKE COMPOUNDS: INSIGHTS INTO THE IRREVERSIBLE FORMATION OF THE ENZYME-BOUND ADENYLATE OF L-LYSINE HYDROXAMATE J.BIOCHEM.
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3E9H - KAA C16 H26 N8 O7 S c1nc(c2c(n....
2 3E9I - XAH C16 H27 N8 O8 P c1nc(c2c(n....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3E9H - KAA C16 H26 N8 O7 S c1nc(c2c(n....
2 3E9I - XAH C16 H27 N8 O8 P c1nc(c2c(n....
3 1E1T - LAD C16 H26 N7 O8 P c1nc(c2c(n....
4 1E24 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
5 1E1O - LYS C6 H15 N2 O2 C(CC[NH3+]....
6 1E22 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
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 3E9H - KAA C16 H26 N8 O7 S c1nc(c2c(n....
2 3E9I - XAH C16 H27 N8 O8 P c1nc(c2c(n....
3 3BJU - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 1E1T - LAD C16 H26 N7 O8 P c1nc(c2c(n....
5 1E24 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
6 1E1O - LYS C6 H15 N2 O2 C(CC[NH3+]....
7 1E22 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XAH; Similar ligands found: 261
No: Ligand ECFP6 Tc MDL keys Tc
1 XAH 1 1
2 AHX 0.815217 0.9375
3 LAD 0.742268 0.95
4 KAA 0.673267 0.853933
5 CA0 0.655914 0.841463
6 A2D 0.637363 0.839506
7 SRP 0.636364 0.9
8 5AL 0.632653 0.851852
9 AN2 0.62766 0.851852
10 AMO 0.627451 0.876543
11 BA3 0.623656 0.839506
12 ADP 0.617021 0.839506
13 B4P 0.617021 0.839506
14 AP5 0.617021 0.839506
15 YLP 0.607143 0.904762
16 A 0.604396 0.8375
17 AMP 0.604396 0.8375
18 ADX 0.604167 0.764045
19 M33 0.604167 0.829268
20 ME8 0.603774 0.837209
21 NB8 0.603774 0.91358
22 8QN 0.601942 0.851852
23 50T 0.597938 0.807229
24 ATP 0.597938 0.839506
25 ACP 0.597938 0.841463
26 7MD 0.594595 0.926829
27 WAQ 0.59434 0.901235
28 AR6 0.591837 0.839506
29 PRX 0.591837 0.819277
30 AQP 0.591837 0.839506
31 5FA 0.591837 0.839506
32 APR 0.591837 0.839506
33 YLB 0.591304 0.904762
34 YLC 0.591304 0.926829
35 ANP 0.59 0.841463
36 TXA 0.588785 0.831325
37 AD9 0.585859 0.819277
38 SAP 0.585859 0.8
39 AGS 0.585859 0.8
40 ABM 0.585106 0.817073
41 AYB 0.584746 0.894118
42 PAJ 0.580952 0.813953
43 4AD 0.580952 0.865854
44 ATF 0.578431 0.809524
45 YLA 0.576271 0.904762
46 DLL 0.575472 0.851852
47 AMP MG 0.574468 0.795181
48 ACQ 0.574257 0.841463
49 A12 0.572917 0.853659
50 AP2 0.572917 0.853659
51 YAP 0.572727 0.865854
52 FA5 0.572727 0.876543
53 AU1 0.571429 0.841463
54 OOB 0.571429 0.851852
55 3UK 0.570093 0.841463
56 PR8 0.564815 0.938272
57 SRA 0.56383 0.797619
58 00A 0.560748 0.811765
59 1ZZ 0.559633 0.837209
60 PTJ 0.559633 0.802326
61 FYA 0.559633 0.851852
62 5SV 0.556604 0.823529
63 TYM 0.555556 0.876543
64 OAD 0.555556 0.841463
65 A1R 0.551402 0.901235
66 N0B 0.551181 0.904762
67 GSU 0.550459 0.8
68 9SN 0.54955 0.802326
69 A22 0.54717 0.829268
70 3OD 0.545455 0.841463
71 SON 0.545455 0.876543
72 BIS 0.545455 0.833333
73 APC 0.544554 0.853659
74 GAP 0.543689 0.864198
75 TAT 0.543689 0.809524
76 SSA 0.542857 0.8
77 25A 0.542056 0.839506
78 IOT 0.541667 0.894118
79 ADP MG 0.54 0.807229
80 YLY 0.539683 0.894118
81 ADV 0.539216 0.853659
82 RBY 0.539216 0.853659
83 7MC 0.537815 0.904762
84 DSZ 0.537037 0.78022
85 ADQ 0.537037 0.841463
86 BEF ADP 0.534653 0.788235
87 ADP BEF 0.534653 0.788235
88 A5A 0.533333 0.766667
89 5CA 0.53271 0.8
90 TSB 0.53271 0.758242
91 DAL AMP 0.53271 0.829268
92 TXE 0.529412 0.833333
93 4UU 0.525862 0.821429
94 48N 0.525424 0.823529
95 ADP PO3 0.524272 0.8375
96 52H 0.523364 0.741935
97 VMS 0.523364 0.75
98 54H 0.523364 0.75
99 LSS 0.522936 0.763441
100 4UV 0.521739 0.821429
101 ATP MG 0.519231 0.807229
102 53H 0.518519 0.741935
103 MAP 0.518519 0.821429
104 LAQ 0.516949 0.837209
105 ANP MG 0.514019 0.821429
106 25L 0.513274 0.829268
107 TXD 0.508333 0.833333
108 6V0 0.508333 0.823529
109 4UW 0.508333 0.793103
110 G5A 0.504762 0.820225
111 ALF ADP 0.504673 0.77907
112 ADP ALF 0.504673 0.77907
113 NVA LMS 0.504505 0.763441
114 ARG AMP 0.504202 0.870588
115 OMR 0.504132 0.827586
116 ADP VO4 0.5 0.829268
117 COD 0.5 0.873563
118 MYR AMP 0.5 0.816092
119 VO4 ADP 0.5 0.829268
120 YSA 0.5 0.78022
121 AFH 0.5 0.813953
122 UP5 0.495868 0.821429
123 NXX 0.495868 0.831325
124 DND 0.495868 0.831325
125 NAX 0.495868 0.847059
126 NAI 0.495868 0.811765
127 TAD 0.495798 0.835294
128 GTA 0.495798 0.775281
129 AMP DBH 0.495726 0.776471
130 NSS 0.495495 0.78022
131 SA8 0.495238 0.752941
132 DSH 0.494949 0.792683
133 G3A 0.491525 0.802326
134 JB6 0.491228 0.833333
135 5X8 0.490385 0.743902
136 5AS 0.490196 0.76087
137 T5A 0.488 0.818182
138 4TC 0.487805 0.823529
139 G5P 0.487395 0.802326
140 TYR AMP 0.487179 0.831325
141 LEU LMS 0.486726 0.744681
142 BT5 0.484375 0.850575
143 CNA 0.484127 0.853659
144 AOC 0.48 0.731707
145 WSA 0.479675 0.788889
146 5N5 0.478261 0.75
147 SAH 0.476636 0.768293
148 SFG 0.47619 0.775
149 AP0 0.475806 0.781609
150 J7C 0.475248 0.771084
151 FB0 0.47482 0.844444
152 ADP BMA 0.473684 0.819277
153 5CD 0.473118 0.716049
154 XYA 0.472527 0.75
155 ADN 0.472527 0.75
156 RAB 0.472527 0.75
157 A4P 0.472 0.8
158 2A5 0.471698 0.841463
159 S4M 0.470588 0.730337
160 6RE 0.47 0.761905
161 A A 0.469565 0.817073
162 3DH 0.469388 0.690476
163 DTA 0.46875 0.722892
164 ALF ADP 3PG 0.467742 0.793103
165 LA8 ALF 3PG 0.467742 0.793103
166 NAD 0.465116 0.851852
167 BTX 0.465116 0.860465
168 ADJ 0.464567 0.827586
169 139 0.464567 0.847059
170 UPA 0.464 0.833333
171 LPA AMP 0.463415 0.816092
172 SAI 0.462963 0.759036
173 NAQ 0.462687 0.802326
174 DZD 0.461538 0.857143
175 SMM 0.459459 0.711111
176 S7M 0.459459 0.715909
177 7D5 0.459184 0.804878
178 6IA 0.458716 0.835294
179 SAM 0.458716 0.715909
180 EP4 0.458333 0.694118
181 A3D 0.458015 0.841463
182 A4D 0.457447 0.728395
183 A3S 0.457143 0.7875
184 P5A 0.456897 0.844444
185 7D3 0.456311 0.807229
186 GJV 0.456311 0.77381
187 AF3 ADP 3PG 0.456 0.793103
188 AHZ 0.455285 0.775281
189 EEM 0.454545 0.715909
190 AAT 0.454545 0.77381
191 ATP A A A 0.453782 0.82716
192 PAP 0.453704 0.82716
193 ATR 0.453704 0.814815
194 7D4 0.45283 0.807229
195 62X 0.452174 0.730337
196 A3P 0.451923 0.8375
197 AR6 AR6 0.45082 0.817073
198 2SA 0.45045 0.853659
199 MTA 0.44898 0.690476
200 K15 0.448276 0.747126
201 M24 0.447761 0.825581
202 NAE 0.444444 0.821429
203 0UM 0.443478 0.785714
204 A7D 0.443396 0.777778
205 A2R 0.442478 0.829268
206 6AD 0.441441 0.772727
207 PPS 0.441441 0.744444
208 ARU 0.439655 0.752809
209 ITT 0.439252 0.792683
210 M2T 0.438776 0.659091
211 A2P 0.438095 0.825
212 ZID 0.437956 0.841463
213 KB1 0.436975 0.744186
214 A3G 0.436893 0.8
215 VRT 0.436364 0.771084
216 3AM 0.435644 0.825
217 KH3 0.435484 0.758621
218 A3T 0.435185 0.753086
219 NAD IBO 0.435115 0.8
220 NAJ PZO 0.432836 0.802326
221 IMO 0.432692 0.802469
222 A3N 0.432692 0.722892
223 V3L 0.432432 0.839506
224 4TA 0.431818 0.806818
225 EAD 0.431655 0.804598
226 NDE 0.429577 0.831325
227 FNK 0.426667 0.765957
228 MHZ 0.425926 0.781609
229 MAO 0.424528 0.845238
230 NA7 0.423729 0.853659
231 NDC 0.423611 0.86747
232 AVV 0.422414 0.823529
233 P1H 0.41958 0.806818
234 SFD 0.418919 0.72
235 ZAS 0.417476 0.746988
236 SXZ 0.416667 0.735632
237 A5D 0.414414 0.722892
238 D3Y 0.413793 0.768293
239 4YB 0.412698 0.782609
240 AV2 0.412281 0.77381
241 2AM 0.411765 0.814815
242 649 0.410853 0.804348
243 6C6 0.410714 0.876543
244 GEK 0.410256 0.761905
245 NAJ PYZ 0.410072 0.804598
246 NEC 0.409524 0.707317
247 2VA 0.409091 0.73494
248 3NZ 0.408333 0.761905
249 FDA 0.408163 0.771739
250 7C5 0.408 0.732558
251 6FA 0.405405 0.797753
252 P5F 0.405063 0.763441
253 Z5A 0.404255 0.78022
254 NJP 0.402985 0.821429
255 CMX 0.401408 0.863636
256 SCO 0.401408 0.863636
257 0WD 0.4 0.802326
258 OVE 0.4 0.785714
259 FAS 0.4 0.806818
260 G A A A 0.4 0.802326
261 FAD 0.4 0.806818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3E9I; Ligand: XAH; Similar sites found: 159
This union binding pocket(no: 1) in the query (biounit: 3e9i.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4YVN EBS 0.01977 0.42174 1.21704
2 1HXD BTN 0.00393 0.42224 1.24611
3 3HXU A5A 0.00000001755 0.64247 1.5873
4 3GD9 GLC BGC BGC BGC 0.004202 0.44029 1.63488
5 1YFS ALA 0.01672 0.40883 1.72043
6 1LTZ HBI 0.04039 0.40251 2.0202
7 4WOE ADP 0.02518 0.41548 2.0284
8 4HWS 1B3 0.00003113 0.44318 2.18978
9 1WLE SRP 0.0000009933 0.48866 2.23124
10 5F7U GLC GLC 0.00285 0.46749 2.23124
11 3CV2 COA 0.02646 0.41556 2.23124
12 4YDQ HFG 0.00002523 0.40453 2.23124
13 4YDQ ANP 0.00002683 0.40096 2.23124
14 1OPB RET 0.01392 0.40097 2.23881
15 5LUN OGA 0.004517 0.44325 2.27273
16 2G30 ALA ALA PHE 0.00003236 0.5888 2.32558
17 5T96 79J 0.01266 0.43557 2.33918
18 3IAL PR8 0.000001325 0.56287 2.43408
19 1GPM AMP 0.001646 0.46942 2.43408
20 4Y24 TD2 0.02036 0.41022 2.5974
21 1I7M CG 0.01958 0.41509 2.62172
22 3ERR AMP 0.00008449 0.40875 2.63692
23 4FE2 AIR 0.01478 0.41728 2.7451
24 4ZTD ALA GLY ALA GLY ALA 0.005436 0.44719 2.7668
25 3OV6 MK0 0.001905 0.41224 2.77078
26 3MEH THP 0.0141 0.41438 2.7972
27 3UDZ ADP 0.01359 0.40144 2.83976
28 1RYD GLC 0.008423 0.44283 2.84238
29 5H9Y BGC BGC BGC BGC 0.009952 0.41799 2.92793
30 3K8D CTP 0.02223 0.40112 3.0303
31 2J3M ATP 0.00000005607 0.62109 3.0426
32 2J3M PRI 0.0000001358 0.59821 3.0426
33 1X8X TYR 0.02884 0.40254 3.10559
34 4IAW LIZ 0.009217 0.42764 3.19149
35 5JJU AMP 0.003552 0.44387 3.23529
36 2ZTG A5A 0.00000002655 0.66686 3.24544
37 4DQ2 BTX 0.001966 0.41029 3.35366
38 2GQS C2R 0.01766 0.40596 3.37553
39 4J25 OGA 0.04093 0.40252 3.49345
40 3KYG 5GP 5GP 0.01199 0.4039 3.52423
41 4WEI GLC GAL 0.03296 0.40649 3.61011
42 3B6R ADP 0.01657 0.40387 3.67454
43 3QO8 SSA 0.000002209 0.5858 3.71134
44 5DYO FLU 0.01559 0.42544 3.77358
45 5HWV MBN 0.001985 0.47207 3.84615
46 2I4O ATP 0.000000005319 0.7411 3.93013
47 4GLW NMN 0.04641 0.40902 3.93443
48 1OFL NGK GCD 0.006282 0.44247 3.9501
49 4B9E FAH 0.02507 0.40411 3.98671
50 4MDB RLT 0.02857 0.40991 4
51 2R09 4IP 0.03339 0.40696 4.03458
52 2R0D 4IP 0.03509 0.4058 4.03458
53 2V0U FMN 0.01434 0.40037 4.10959
54 5H2U 1N1 0.01574 0.40166 4.11985
55 2Y91 98J 0.03305 0.40971 4.15094
56 1L6O SER LEU LYS LEU MET THR THR VAL 0.01825 0.40189 4.21053
57 5VAD 91Y 0.00004491 0.46194 4.25963
58 5VAD PRO 0.002519 0.44668 4.25963
59 1P7T PYR 0.02028 0.41632 4.25963
60 5DXI TRE 0.007661 0.4161 4.30464
61 2OBM ADP 0.019 0.41779 4.32277
62 3ACL 3F1 0.004429 0.43088 4.39189
63 5KJW 53C 0.001788 0.47776 4.44965
64 5F6U 5VK 0.004753 0.45097 4.4586
65 4RYV ZEA 0.0005679 0.48853 4.51613
66 5J75 6GQ 0.008979 0.41643 4.54545
67 2Z6D FMN 0.008339 0.41102 4.61538
68 3UH0 TSB 0.000008611 0.52324 4.78261
69 3UEC ALA ARG TPO LYS 0.03692 0.4081 4.79452
70 1B7Y FYA 0.000000007204 0.6369 5.14286
71 2E5A LAQ 0.003251 0.40458 5.18732
72 1SES AHX 0.000000822 0.60594 5.22565
73 1SES AMP 0.00007782 0.53889 5.22565
74 2XOM GAL GAL GAL 0.03964 0.40067 5.26316
75 1VPE 3PG 0.03543 0.40799 5.27638
76 1ZNY GDP 0.03058 0.40901 5.31401
77 1Y7P RIP 0.02182 0.4001 5.38117
78 2RHQ GAX 0.0003656 0.45942 5.44218
79 2CJA ATP 0.000002156 0.5863 5.47667
80 1WPY BTN 0.002806 0.40981 5.53191
81 4Z3E GAL NGA GLA BGC GAL 0.01325 0.42561 5.55556
82 5CIC 51R 0.03526 0.40868 5.55556
83 3V8S 0HD 0.008426 0.41773 5.60976
84 3KYF 5GP 5GP 0.003758 0.44727 5.62771
85 2CJ9 SSA 0.0000003652 0.50364 5.67951
86 1I1E DM2 0.01957 0.41938 5.67951
87 3MF2 AMP 0.000002008 0.55522 5.78035
88 4WCX MET 0.01655 0.40824 5.83333
89 4AVV GHE 0.03081 0.41144 5.88235
90 4AVV CD 0.03081 0.41144 5.88235
91 4NS0 PIO 0.006388 0.43712 6.01504
92 3TEG DAH 0.000000551 0.58541 6.0241
93 5FUI APY 0.0004774 0.52228 6.06061
94 4KTP BGC 0.02443 0.41501 6.08519
95 4RKX 3S9 0.03478 0.40601 6.13027
96 5L83 ASP TRP GLU ILE VAL 0.01981 0.40708 6.25
97 2QHS OCA 0.006471 0.43539 6.32911
98 3T4L ZEA 0.000534 0.46927 6.66667
99 2VDF OCT 0.0005682 0.46839 6.71937
100 4OFJ HIS 0.01878 0.41604 6.76533
101 5XLY C2E 0.01354 0.40468 6.76692
102 5DKK FMN 0.01362 0.40139 6.89655
103 2QX0 PH2 0.03015 0.41836 6.91824
104 1SN0 T44 0.01619 0.41142 6.92308
105 4EES FMN 0.006708 0.41199 6.95652
106 12AS AMP 0.00000001587 0.6166 6.9697
107 1MFI FHC 0.0337 0.4121 7.01754
108 5C5T AKG 0.0348 0.40206 7.01754
109 5NCF 8T5 0.02463 0.41404 7.07965
110 2QHV OC9 0.004375 0.44876 7.14286
111 1A5Z FBP 0.02209 0.4182 7.21003
112 2ART LPA AMP 0.0002927 0.41204 7.25191
113 3SAO DBH 0.005942 0.45757 7.5
114 4D4U FUC GAL NDG FUC 0.02064 0.40993 7.61905
115 4K55 H6P 0.01335 0.42916 8.06452
116 5J8O 6GZ 0.01801 0.40216 8.06452
117 4MOB ADP 0.00004201 0.56612 8.13253
118 4XTX 590 0.001868 0.40624 8.14815
119 4DSU BZI 0.004475 0.45809 8.46561
120 2YKL NLD 0.002415 0.4521 8.49057
121 4KAX 4IP 0.0307 0.40891 8.69565
122 5H9P TD2 0.02415 0.4145 8.86076
123 3WIR BGC 0.02962 0.40758 8.92495
124 4RHS SIA SIA GAL 0.01023 0.41857 9.01639
125 3EFS BTN 0.003655 0.42717 9.44206
126 3RF4 FUN 0.0218 0.41687 9.48276
127 1KDK DHT 0.003215 0.41938 9.60452
128 4H2X G5A 0.0000003044 0.61065 9.70874
129 4H2W AMP 0.000002561 0.58279 9.70874
130 4H2W 5GP 0.00001106 0.54659 9.70874
131 2QS8 MET 0.0379 0.404 9.80861
132 4H2V AMP 0.0000009164 0.57587 10
133 5E89 TD2 0.01419 0.40705 10.0719
134 1N9L FMN 0.01059 0.40633 10.0917
135 3CBC DBS 0.01035 0.43235 10.101
136 3QXV MTX 0.01787 0.40571 10.3175
137 1QH5 GSH 0.0384 0.40322 10.3846
138 1QH5 GBP 0.04527 0.40022 10.3846
139 4R38 RBF 0.006872 0.41152 10.7143
140 1FHX 4IP 0.02496 0.41373 10.8527
141 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 0.006567 0.4005 11.1702
142 4IEN GDP 0.0007903 0.46602 11.6564
143 5EFW FMN 0.01257 0.40297 11.6667
144 3HCH RSM 0.03146 0.42078 12.3288
145 2WZ5 MET 0.002724 0.44581 12.4183
146 2BVE PH5 0.009645 0.42464 13.4454
147 3P7N FMN 0.006624 0.41554 13.5659
148 2BOS GLA GAL GLC 0.006533 0.41737 14.7059
149 2BOS GLA GAL 0.009903 0.4016 14.7059
150 4WUJ FMN 0.008269 0.41119 14.966
151 3H0L ADP 0.00137 0.47475 15.9574
152 3REU ATP 0.0000000007075 0.73913 20.068
153 2PR5 FMN 0.01432 0.40041 21.2121
154 4CS4 ANP 0.0000000001463 0.60338 22.6277
155 4CS4 AXZ 0.0000000002783 0.55262 22.6277
156 1G51 AMO 0.0000000001867 0.69263 23.3266
157 3IWD M2T 0.03025 0.40926 30.6452
158 2XGT NSS 0.0000000001674 0.69449 32.6437
159 1X54 4AD 0.0000000004704 0.63405 47.4654
Pocket No.: 2; Query (leader) PDB : 3E9I; Ligand: XAH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3e9i.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3E9I; Ligand: XAH; Similar sites found: 30
This union binding pocket(no: 3) in the query (biounit: 3e9i.bio2) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1JQN DCO 0.02575 0.40143 1.41988
2 1K0E TRP 0.0255 0.40164 1.98676
3 1WKM MET 0.01642 0.42621 2.0339
4 3A16 PXO 0.01659 0.41234 2.14477
5 3IT7 TLA 0.04672 0.4008 2.1978
6 1W96 S1A 0.01443 0.40026 2.63692
7 3QX9 ATP 0.03153 0.41059 2.89855
8 1UYY BGC BGC 0.02026 0.41857 3.05344
9 2DPY ADP 0.037 0.40456 3.42466
10 5MRH Q9Z 0.02802 0.40698 3.44828
11 2GK6 ADP 0.0419 0.40165 3.44828
12 5JSP DQY 0.002299 0.47154 3.9801
13 5TV6 PML 0.02834 0.40672 4.16667
14 5T8U LPA 0.02033 0.40652 4.72222
15 4KBA 1QM 0.01674 0.41862 4.83384
16 3NZ1 3NY 0.006041 0.44522 4.98084
17 1UQX MMA 0.03307 0.40841 6.19469
18 3QSB 743 0.01842 0.41243 6.8306
19 4D4U FUC GAL NAG 0.04603 0.40051 7.61905
20 1RZX ACE VAL LYS GLU SER LEU VAL 0.02431 0.41637 8.16327
21 2EFE GNH 0.01387 0.40104 8.61423
22 1QKQ MAN 0.005336 0.40417 10.5634
23 5H4I 7HQ 0.03626 0.413 11.236
24 4F8L AES 0.04319 0.40097 11.7241
25 5TVF CGQ 0.01409 0.4144 11.7647
26 4EXO PYR 0.04389 0.40425 13.6986
27 4RT1 C2E 0.01394 0.40742 14.2857
28 2JE7 XMM 0.03707 0.40452 17.5732
29 1GT4 UNA 0.01889 0.40118 18.239
30 4F4S EFO 0.02672 0.41215 22.3684
Pocket No.: 4; Query (leader) PDB : 3E9I; Ligand: XAH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3e9i.bio2) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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