Receptor
PDB id Resolution Class Description Source Keywords
1JIL 2.2 Å EC: 6.1.1.1 CRYSTAL STRUCTURE OF S. AUREUS TYRRS IN COMPLEX WITH SB28448 STAPHYLOCOCCUS AUREUS TYROSYL-TRNA SYNTHETASE STAPHYLOCOCCUS AUREUS TRUNCATION BASED INHIBITOR DESIGN LIGASE
Ref.: CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS TYROSYL-SYNTHETASE IN COMPLEX WITH A CLASS OF POTENT AND SP INHIBITORS. PROTEIN SCI. V. 10 2008 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
485 A:421;
Valid;
none;
ic50 = 4 nM
384.381 C17 H24 N2 O8 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JIL 2.2 Å EC: 6.1.1.1 CRYSTAL STRUCTURE OF S. AUREUS TYRRS IN COMPLEX WITH SB28448 STAPHYLOCOCCUS AUREUS TYROSYL-TRNA SYNTHETASE STAPHYLOCOCCUS AUREUS TRUNCATION BASED INHIBITOR DESIGN LIGASE
Ref.: CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS TYROSYL-SYNTHETASE IN COMPLEX WITH A CLASS OF POTENT AND SP INHIBITORS. PROTEIN SCI. V. 10 2008 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1JIL ic50 = 4 nM 485 C17 H24 N2 O8 C[C@@H]1[C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1JIL ic50 = 4 nM 485 C17 H24 N2 O8 C[C@@H]1[C....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1WQ4 - TYR C9 H11 N O3 c1cc(ccc1C....
2 2YXN - AZY C9 H10 N4 O3 c1cc(c(cc1....
3 1WQ3 - IYR C9 H10 I N O3 c1cc(c(cc1....
4 1X8X - TYR C9 H11 N O3 c1cc(ccc1C....
5 1Y42 - TYR C9 H11 N O3 c1cc(ccc1C....
6 1JIL ic50 = 4 nM 485 C17 H24 N2 O8 C[C@@H]1[C....
7 2PID - YSA C19 H23 N7 O8 S c1cc(ccc1C....
8 1TYB - TYR C9 H11 N O3 c1cc(ccc1C....
9 4TS1 Kd = 11.6 uM TYR C9 H11 N O3 c1cc(ccc1C....
10 1TYD - TYR C9 H11 N O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 485; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 485 1 1
2 TYR 0.442623 0.613636
3 DTY 0.442623 0.613636
4 TYC 0.42623 0.681818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JIL; Ligand: 485; Similar sites found: 460
This union binding pocket(no: 1) in the query (biounit: 1jil.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.01518 0.43987 None
2 1NU4 MLA 0.01523 0.43123 None
3 1PTR PRB 0.02107 0.40424 None
4 4BG1 OGA 0.0002155 0.42071 1.03359
5 4BG1 IVL 0.0002155 0.42071 1.03359
6 1JUV NDP 0.002638 0.40177 1.03627
7 2W8Q SIN 0.0004914 0.47997 1.42857
8 2YIV NBN 0.01042 0.4185 1.42857
9 2HGS GSH 0.0001239 0.4156 1.42857
10 3OAI MAL 0.02519 0.40631 1.42857
11 2HGS ADP 0.001625 0.40224 1.42857
12 2YIV YIV 0.03103 0.40189 1.42857
13 2V5E SCR 0.0002139 0.52853 1.5
14 4DQ2 BTX 0.002524 0.40537 1.52439
15 3ZIU LSS 0.0005135 0.45272 1.66667
16 1UOU CMU 0.001569 0.41564 1.66667
17 3MD0 GDP 0.002827 0.4205 1.69014
18 1KBJ FMN 0.001828 0.40566 1.69903
19 1U5R ATP 0.001283 0.41426 1.72414
20 3E6J DR2 0.02648 0.4149 1.74672
21 3DX5 DHB 0.005372 0.40455 1.74825
22 1RZM E4P 0.003793 0.43887 1.77515
23 1RZM PEP 0.005815 0.41285 1.77515
24 1DXY COI 0.001115 0.48077 1.8018
25 4HZX G39 0.001936 0.42183 1.80412
26 4FGC PQ0 0.0005196 0.46339 1.81818
27 2Q3M MLA 0.0007385 0.48976 1.84049
28 1TDF NAP 0.001151 0.45372 1.89873
29 1TDF FAD 0.00134 0.43477 1.89873
30 4QVH FLC 0.00006734 0.57662 1.90476
31 3Q9T FAY 0.001843 0.4215 1.90476
32 4CCO OGA 0.006404 0.4111 1.90476
33 2C5S AMP 0.005421 0.4091 1.93705
34 3CQD ATP 0.002736 0.41419 1.94175
35 2Q8H TF4 0.0003781 0.50434 1.9656
36 4RPM HXC 0.03838 0.41742 1.97044
37 1UF5 CDT 0.002316 0.41884 1.9802
38 4G1V FAD 0.02772 0.40812 2.00501
39 2Q1A 2KT 0.0006068 0.46779 2.04778
40 5D63 FUC GAL GLA 0.006932 0.40478 2.04778
41 1T3D CYS 0.00515 0.44169 2.07612
42 4I71 AGV 0.0003624 0.41553 2.12121
43 3ZGE ASP 0.0004366 0.49131 2.14286
44 4C2C ALA ALA ALA 0.005593 0.44744 2.14286
45 2C31 TZD 0.002105 0.44401 2.14286
46 3A2Q ACA ACA 0.0002641 0.43374 2.14286
47 4RJK PYR 0.01533 0.41679 2.14286
48 1E2S CSN 0.001819 0.41328 2.14286
49 2C31 ADP 0.01221 0.41324 2.14286
50 2D7I NGA 0.0167 0.41129 2.14286
51 2NVK NAP 0.009159 0.40461 2.14286
52 2XZ9 PYR 0.01704 0.41409 2.16049
53 2XK9 XK9 0.0006959 0.43185 2.17391
54 3ESS 18N 0.02514 0.406 2.17391
55 3I6B KDO 0.0002767 0.46792 2.22222
56 1I2B USQ 0.002178 0.43288 2.22772
57 1I2B UPG 0.002178 0.43288 2.22772
58 1I2B NAD 0.002178 0.43288 2.22772
59 3MTW M3R 0.0008247 0.42112 2.23325
60 3HZL 6PC 0.003729 0.45445 2.267
61 4C6F DOR 0.005039 0.40564 2.29008
62 4C6F NCD 0.005039 0.40564 2.29008
63 4KJU 1RH 0.02486 0.40326 2.32558
64 3ZPG 5GP 0.00567 0.4453 2.35602
65 1TIW TFB 0.0006395 0.43814 2.38095
66 1TIW FAD 0.0006395 0.43814 2.38095
67 3A1I UNU 0.0009548 0.43387 2.38095
68 1YBH P22 0.001003 0.43302 2.38095
69 2GWD GLU 0.003449 0.41702 2.38095
70 2BH9 NAP 0.001196 0.41535 2.38095
71 2DKH 3HB 0.006064 0.40379 2.38095
72 4AT0 FAD 0.02774 0.40183 2.38095
73 1QDS PGA 0.0005632 0.44281 2.39044
74 1HFA PIO 0.0008868 0.53899 2.42215
75 1PR9 NAP 0.002635 0.41005 2.45902
76 1YOE RIB 0.001589 0.41234 2.48447
77 1YHM AHD 0.001722 0.44099 2.48619
78 3K5X P8D 0.0002628 0.45574 2.5
79 1KQN NAD 0.008088 0.41218 2.50896
80 2BO4 FLC 0.003707 0.43933 2.51889
81 2Y0I AKG 0.00293 0.43104 2.55682
82 4F9U PBD 0.02106 0.40187 2.5641
83 1V2X SAM 0.0001265 0.43489 2.57732
84 3P3N AKG 0.002012 0.44457 2.5788
85 1Z45 GAL 0.0002443 0.47018 2.61905
86 4GYW UDP 0.00144 0.41802 2.61905
87 4LHM AZZ 0.007492 0.41345 2.61905
88 1GQ2 OXL 0.0225 0.4046 2.61905
89 4R33 TRP 0.003768 0.40455 2.61905
90 4R33 SAH 0.003768 0.40455 2.61905
91 1C7S CBS 0.004704 0.40232 2.61905
92 3I0O SMI 0.006208 0.41697 2.65487
93 1U7Z PMT 0.001989 0.41438 2.65487
94 3I0O ADP 0.004982 0.40583 2.65487
95 2HW1 FRU 0.02611 0.40237 2.68456
96 1VDC FAD 0.00004527 0.49067 2.7027
97 2FGQ MLT 0.01647 0.40372 2.71084
98 1KYZ SAH 0.0009726 0.40983 2.73973
99 1Q3P GLU ALA GLN THR ARG LEU 0.005731 0.40812 2.75229
100 2PHF MAN MAN 0.04163 0.41544 2.77778
101 2PHR MAN MAN 0.04207 0.41518 2.77778
102 1FP2 SAH 0.003704 0.40191 2.84091
103 1RYD GLC 0.01044 0.4126 2.84238
104 2V0C LEU LMS 0.000207 0.4697 2.85714
105 1GJW GLC 0.003491 0.44054 2.85714
106 1PX8 XYP 0.002215 0.43627 2.85714
107 4IVG ANP 0.007532 0.40927 2.85714
108 1GJW MAL 0.005666 0.40365 2.85714
109 1JH7 UVC 0.0139 0.40183 2.85714
110 1E4E ADP 0.0007255 0.41413 2.91545
111 1E4E PHY 0.002145 0.40628 2.91545
112 1AX2 NDG GAL 0.001627 0.43591 2.92887
113 4OB6 S2T 0.001679 0.41008 2.93255
114 2VQ5 LDP 0.001788 0.47048 2.98507
115 2VQ5 HBA 0.01046 0.41841 2.98507
116 1CKM GTP 0.005453 0.40899 3.0303
117 1AUA BOG 0.00448 0.41757 3.04054
118 3NFZ 3NF 0.002745 0.41119 3.0581
119 1XX4 BAM 0.009321 0.43444 3.06513
120 4NAO AKG 0.005543 0.43123 3.06748
121 2YBQ UP2 0.004115 0.40669 3.08219
122 2JFV FLC 0.00176 0.44716 3.09278
123 3UR0 SVR 0.003118 0.41927 3.09524
124 1PFY MSP 0.003453 0.41873 3.09524
125 3WO0 ALA 0.002518 0.41436 3.09524
126 3WO0 ADP 0.002518 0.41436 3.09524
127 4KCF AKM 0.001294 0.40736 3.09524
128 2PWY SAH 0.00009323 0.44575 3.10078
129 4CMF PXG 0.00384 0.4203 3.10559
130 2PT9 S4M 0.000689 0.42009 3.11526
131 2PT9 2MH 0.001817 0.41702 3.11526
132 1YOA FMN 0.01049 0.44876 3.14465
133 2F01 BTN 0.008016 0.41744 3.14961
134 2F01 BTQ 0.01472 0.40711 3.14961
135 2X3F APC 0.004807 0.41699 3.15789
136 2H29 DND 0.001977 0.43954 3.1746
137 3SQG COM 0.008979 0.44333 3.22581
138 1B5E DCM 0.00488 0.41094 3.25203
139 3MAG 3MA 0.008857 0.44364 3.25733
140 2XI7 XI7 0.003099 0.47797 3.26087
141 2DWU DGL 0.005858 0.40773 3.26087
142 2PP3 LGT 0.0003593 0.43917 3.26633
143 3T2W BTN 0.00213 0.42026 3.27869
144 2OYS FMN 0.0007554 0.41141 3.30579
145 3IHB TRS 0.0001881 0.53201 3.33333
146 4O8A 2OP 0.003997 0.45294 3.33333
147 1V5F FAD 0.01641 0.43095 3.33333
148 1V5F TPP 0.01641 0.43095 3.33333
149 2C7G ODP 0.004241 0.42186 3.33333
150 1X54 4AD 0.0007808 0.41652 3.33333
151 3IHB GLU 0.01187 0.41587 3.33333
152 3V1U NAD 0.001358 0.41005 3.33333
153 1R27 MGD 0.004434 0.40553 3.33333
154 2C7G FAD 0.01216 0.4051 3.33333
155 3PLN U5P 0.009593 0.40377 3.33333
156 3MCT 3MC 0.0007332 0.45031 3.367
157 1Y75 NAG 0.001725 0.42915 3.38983
158 1KDK DHT 0.0002234 0.41573 3.38983
159 1RYI GOA 0.00008296 0.56845 3.40314
160 3VPQ GSH 0.005912 0.41789 3.43137
161 1A59 CIT 0.002543 0.44692 3.43915
162 2HMT NAI 0.001369 0.43536 3.47222
163 2GSD NAD 0.0001628 0.45567 3.48259
164 1QR0 COA 0.002342 0.41865 3.50877
165 4IXW IXW 0.007229 0.40405 3.54331
166 1QF5 GDP 0.0007736 0.44462 3.57143
167 1QF5 RPL 0.0007736 0.44462 3.57143
168 2XDQ MGX 0.009909 0.4331 3.57143
169 1Y7P RIP 0.005765 0.43733 3.58744
170 4JCA CIT 0.005621 0.45403 3.59281
171 1I0Z OXM 0.0006333 0.49311 3.6036
172 1VQ2 DDN 0.0006139 0.42102 3.62694
173 3H86 AP5 0.002929 0.42679 3.64583
174 1JA9 NDP 0.01181 0.41266 3.64964
175 4M5P MLA 0.001869 0.47915 3.6855
176 4M5P 23W 0.00555 0.43812 3.6855
177 2QLX RM4 0.001601 0.45622 3.7037
178 1Q6O LG6 0.0009084 0.41962 3.7037
179 1NZY BCA 0.001192 0.41516 3.71747
180 1NC4 DOF 0.02901 0.40196 3.72093
181 1POC GEL 0.001197 0.41095 3.73134
182 1DBT U5P 0.0009314 0.41046 3.76569
183 1BTN I3P 0.006715 0.46225 3.77358
184 1GSA ADP 0.0002228 0.43105 3.79747
185 3UH0 TSB 0.0005885 0.41886 3.80952
186 2XVE FAD 0.01713 0.40267 3.80952
187 1NXJ GLV 0.005309 0.40946 3.82514
188 1MZV AMP 0.001109 0.43133 3.82979
189 2OWZ CIT 0.002741 0.43857 3.91566
190 3LM9 ADP 0.001233 0.42436 3.97351
191 1O68 KIV 0.00596 0.4124 4
192 1F1V DHY 0.005629 0.40844 4.02477
193 3TKA CTN 0.00007191 0.58521 4.03458
194 2AEB ABH 0.003997 0.40425 4.03727
195 1ZZ7 S0H 0.004923 0.41586 4.0404
196 3SCH TB6 0.01438 0.40637 4.0404
197 3O2K DST 0.003827 0.42042 4.04762
198 1KC7 PPR 0.01704 0.40855 4.04762
199 3NNF AKG 0.001244 0.45388 4.06977
200 2HFK E4H 0.0007048 0.45103 4.07523
201 2NLI LAC 0.01519 0.40342 4.07609
202 1TU3 GNP 0.0004189 0.42745 4.09357
203 3O7B SAH 0.001184 0.40694 4.09836
204 4EXO PYR 0.0008278 0.47793 4.10959
205 1KTC NGA 0.001443 0.43807 4.19753
206 1UXG FUM 0.0005344 0.44096 4.20712
207 1UXG NAD 0.0005344 0.44096 4.20712
208 1V6A TRE 0.0009463 0.45218 4.21687
209 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.0008576 0.4358 4.23077
210 2Q28 ADP 0.0002414 0.42566 4.25532
211 4Q3F TLA 0.009483 0.40645 4.2735
212 3L24 GOA 0.003198 0.45781 4.28571
213 2X1L ADN 0.002938 0.43035 4.28571
214 1P9B HDA 0.003102 0.42997 4.28571
215 1O9U ADZ 0.01309 0.42699 4.28571
216 1ZJ6 G3D 0.004313 0.40375 4.28571
217 4IOK ADP 0.001658 0.40869 4.29338
218 1D3V ABH 0.001452 0.40906 4.33437
219 1G8S MET 0.008489 0.41663 4.34783
220 1XIU REA 0.001622 0.40637 4.34783
221 4HZO COA 0.002672 0.42692 4.40252
222 1XE7 GUN 0.003628 0.45505 4.4335
223 1LYX PGA 0.0003925 0.43776 4.43548
224 3I51 45C 0.0003465 0.44524 4.44444
225 2F2U M77 0.003118 0.41379 4.47761
226 4N02 FNR 0.002874 0.4267 4.48179
227 1OFH ADP 0.002106 0.40356 4.51613
228 4WBD ADP 0.001795 0.45392 4.52381
229 4WBD CIT 0.003621 0.44707 4.52381
230 2Z49 AMG 0.005121 0.43483 4.52381
231 2NCD ADP 0.003061 0.43022 4.52381
232 3GTD MLI 0.01401 0.40168 4.52381
233 2Z48 NGA 0.02305 0.40045 4.52381
234 1QZZ SAM 0.0005517 0.43233 4.54545
235 1WRA PC 0.01028 0.41878 4.54545
236 1B8U NAD 0.0004769 0.41802 4.55927
237 2QCX PF1 0.002851 0.43155 4.56274
238 2YDW WSH 0.001749 0.4236 4.57516
239 1EB9 HBA 0.002142 0.41527 4.58015
240 3R35 4CO 0.002089 0.41101 4.63576
241 3LTW HLZ 0.01113 0.41135 4.64286
242 2VDJ HSE 0.006541 0.43468 4.65116
243 4M37 SAH 0.001163 0.40322 4.66472
244 3GJB AKG 0.00536 0.40929 4.70219
245 1O6B ADP 0.002398 0.42349 4.73373
246 1B55 4IP 0.001848 0.41302 4.73373
247 4LO6 SIA GAL 0.004722 0.4379 4.73684
248 1QH9 LAC 0.006131 0.42295 4.74138
249 3KFL ME8 0.006674 0.40784 4.7619
250 4WVH ASP HIS ASP ALA HIS ALA 0.007184 0.40416 4.7619
251 2VAR AMP 0.001193 0.43009 4.79233
252 4JEJ 1GP 0.0008438 0.4306 4.91803
253 3GE7 AFQ 0.004618 0.40142 4.92228
254 3BY8 MLT 0.006355 0.42847 4.92958
255 2OFD NGA 0.006477 0.42188 4.92958
256 2OFE NAG 0.008814 0.4159 4.92958
257 1FDJ 2FP 0.0002837 0.40056 4.95868
258 4M51 BEZ 0.003244 0.44936 5
259 3PC3 P1T 0.00004471 0.44283 5
260 4KCT PYR 0.0008006 0.44259 5
261 3QV9 QV7 0.002843 0.43161 5
262 1WDA BAG 0.002851 0.42036 5
263 4J7H TRH 0.0008375 0.4079 5
264 1I9G SAM 0.007965 0.40504 5
265 4O1M NAD 0.003759 0.40074 5
266 2HNK SAH 0.0002191 0.42705 5.02092
267 3BRE C2E 0.006895 0.42067 5.02793
268 3GM5 CIT 0.0004436 0.47386 5.03145
269 1P72 THM 0.003686 0.4211 5.08982
270 3N5O GSH 0.000231 0.42238 5.10638
271 3RF4 FUN 0.001759 0.43449 5.17241
272 3DG6 MUC 0.0002827 0.443 5.17711
273 3PNA CMP 0.0001903 0.46772 5.19481
274 1PEA ACM 0.004937 0.44058 5.19481
275 1SQ5 ADP 0.00162 0.41987 5.19481
276 1QO0 BMD 0.009253 0.41495 5.19481
277 1VF1 GSH 0.000721 0.41422 5.24017
278 3BHO B4P 0.04122 0.40825 5.28846
279 2PUL ACP 0.0008395 0.42084 5.28967
280 2BOI MFU 0.0003951 0.46149 5.30973
281 1Z42 HBA 0.002119 0.48786 5.32544
282 1Z44 NPO 0.008479 0.45386 5.32544
283 2V7T SAH 0.0139 0.4182 5.35117
284 4LIT AKG 0.009824 0.40836 5.40541
285 3F81 STT 0.008628 0.43613 5.46448
286 2GZ3 NAP 0.01767 0.41187 5.46448
287 1H16 PYR 0.0008937 0.47633 5.47619
288 2YYJ 4HP 0.01714 0.41162 5.47619
289 2YYJ FAD 0.01714 0.41162 5.47619
290 3UEC ALA ARG TPO LYS 0.01929 0.40381 5.47945
291 3WCS MAN NAG GAL 0.001583 0.42529 5.51181
292 3WCS MAN NAG 0.00346 0.42225 5.51181
293 1NML CIT 0.0105 0.40212 5.52147
294 1WVG APR 0.001404 0.40956 5.57103
295 3QDT A2G GAL 0.004572 0.44218 5.59441
296 3QDW A2G 0.01022 0.43242 5.59441
297 3QDY A2G GAL 0.01093 0.4239 5.59441
298 3QDW NDG 0.01398 0.41255 5.59441
299 3QDY CBS 0.01772 0.40775 5.59441
300 3RFV NAI 0.001117 0.41614 5.61798
301 3RFV 15L 0.001946 0.4063 5.61798
302 3KYF 5GP 5GP 0.004569 0.4073 5.62771
303 1Y2W NAG 0.006051 0.42321 5.6338
304 1A5V Y3 0.0003679 0.46985 5.6962
305 1C3V PDC 0.0006308 0.45977 5.71429
306 4JWX 1N4 0.001425 0.4383 5.71429
307 4OYA 1VE 0.01502 0.42037 5.71429
308 1XHL NDP 0.001223 0.42053 5.72391
309 2VHJ ADP 0.0004899 0.41556 5.74018
310 3MBG FAD 0.0008943 0.41623 5.7554
311 3U1T MLI 0.002127 0.45051 5.82524
312 3OJF IMJ 0.02154 0.40206 5.83658
313 2YVF FAD 0.01691 0.40226 5.88235
314 1ZS6 ADP 0.004577 0.41206 5.91716
315 3P7I P7I 0.007724 0.4077 5.919
316 3EW2 BTN 0.001757 0.42883 5.92593
317 4TSK NDP 0.008975 0.41087 6
318 4B16 NAG 0.00586 0.45308 6.01504
319 3CEV ARG 0.002557 0.42226 6.02007
320 2J5S KTA 0.0001385 0.43841 6.08365
321 4KGM ATP 0.00332 0.40806 6.12245
322 1K6M AGS 0.000302 0.41656 6.19048
323 1UAY ADN 0.001854 0.41298 6.19835
324 1A27 EST 0.0001965 0.44336 6.22837
325 1DL7 NCH 0.008931 0.45261 6.25
326 1Y9Q MED 0.004475 0.42907 6.25
327 4K30 NLG 0.003591 0.42158 6.25
328 3C8Z 5CA 0.00005856 0.48664 6.28019
329 2Y6P CTP 0.003192 0.41339 6.41026
330 3AFH GSU 0.001882 0.41408 6.42857
331 1M1B SPV 0.001753 0.44065 6.44068
332 3O03 NAP 0.01126 0.40709 6.52921
333 1Y1A GSH 0.000749 0.52202 6.55738
334 1NVU GTP 0.004421 0.42117 6.62651
335 1LQA NDP 0.01688 0.40006 6.6474
336 1BGQ RDC 0.001877 0.40684 6.66667
337 2RCN GDP 0.006375 0.40164 6.70391
338 2EB5 OXL 0.001284 0.45327 6.74157
339 4NTD FAD 0.0003686 0.44679 6.76471
340 1D09 PAL 0.02732 0.41199 6.77419
341 3JQ3 ADP 0.001195 0.43006 6.8306
342 5EQU AKG 0.0297 0.40282 6.88525
343 4W6Z ETF 0.002377 0.46428 6.91643
344 2J7T 274 0.001519 0.41302 6.95364
345 4B9E FAH 0.004265 0.43651 6.97674
346 2JBH 5GP 0.008599 0.401 7.11111
347 3SHR CMP 0.003006 0.41441 7.14286
348 1T26 GBD 0.04061 0.40083 7.14286
349 1T26 NAI 0.04061 0.40083 7.14286
350 1C0I BE2 0.002053 0.42693 7.16253
351 1C0I FAD 0.002053 0.42693 7.16253
352 1SS4 GSH 0.006393 0.46825 7.18954
353 1SS4 CIT 0.006942 0.46044 7.18954
354 1JGS SAL 0.006713 0.45946 7.24638
355 3W8S GSH 0.01151 0.40538 7.28155
356 2BLE 5GP 0.003072 0.4302 7.35695
357 2IZ1 ATR 0.0004154 0.47513 7.38095
358 2ZWS PLM 0.003554 0.47469 7.38095
359 4N7C AEF 0.007661 0.4247 7.38636
360 2WK1 SAH 0.0001525 0.42632 7.44681
361 4F8L GAL 0.003218 0.47707 7.58621
362 1Q3Q ANP 0.003591 0.42613 7.61905
363 3DGB MUC 0.001333 0.42308 7.61905
364 3S9K CIT 0.0007307 0.51273 7.62712
365 4USS GSH 0.001118 0.44268 7.69231
366 2Y7P SAL 0.001334 0.43949 7.79817
367 2ZSC BTN 0.003873 0.4012 7.80142
368 1FBL HTA 0.00282 0.4155 7.83784
369 2YC5 6BC 0.0003258 0.44491 7.89474
370 4AF5 CIT 0.00229 0.44206 7.89474
371 1R18 SAH 0.0003976 0.42265 7.92952
372 4HIA FMN 0.01602 0.4011 7.95455
373 1V7R CIT 0.001243 0.48845 8.06452
374 4COQ SAN 0.001909 0.44559 8.09717
375 1R6U TYM 0.000008316 0.53199 8.33333
376 3DCM SAM 0.00008536 0.4405 8.33333
377 2FOI JPA 0.0007393 0.4382 8.33333
378 1R6T TYM 0.000006666 0.42582 8.33333
379 1H8G CHT 0.01234 0.44484 8.42105
380 1LTH NAD 0.01609 0.40245 8.46395
381 2X2T GAL NGA 0.009832 0.43327 8.49673
382 1WHT BZS 0.00423 0.43016 8.49673
383 3UER BTU 0.004807 0.40196 8.57143
384 3UER TUR 0.004807 0.40196 8.57143
385 2DTX BMA 0.00015 0.46218 8.71212
386 4G28 0W8 0.001272 0.43449 8.72483
387 1IYE PGU 0.001891 0.41252 8.73786
388 3SIX GDP 0.002533 0.41252 8.78788
389 1KYV RBF 0.0003784 0.42832 8.80503
390 3FPZ AHZ 0.003838 0.43662 8.80952
391 4C3Y FAD 0.01339 0.41163 8.80952
392 4C3Y ANB 0.01655 0.41163 8.80952
393 1P7T PYR 0.03361 0.4022 8.80952
394 1K4M NAD 0.001513 0.4375 8.92019
395 1T0S BML 0.004998 0.44032 9.09091
396 1H8P PC 0.004987 0.44811 9.17431
397 3DER ALA LYS 0.000546 0.41401 9.27536
398 4J75 TYM 0.00001003 0.53464 9.29095
399 2WGC SIA GAL BGC 0.02415 0.42866 9.35672
400 5RHN 8BR 0.002382 0.40466 9.56522
401 1JAC AMG 0.005872 0.45304 9.77444
402 1OGD RIP 0.002288 0.42973 9.92366
403 1NP0 NGT 0.01296 0.40839 9.95851
404 3U4C NDP 0.0009365 0.4203 9.96441
405 3L6R MLI 0.001443 0.45832 10.1156
406 4EPL JAI 0.001086 0.41685 10.2381
407 4F4S EFO 0.0008326 0.44801 10.5263
408 3NGU ADP 0.002834 0.40619 10.596
409 1EDO NAP 0.003663 0.43265 10.6557
410 1ULE GLA GAL NAG 0.01767 0.4138 10.6667
411 1T10 F6P 0.004469 0.42313 10.7143
412 1KOL NAD 0.00309 0.41116 10.804
413 3PMA SCR 0.02281 0.40218 10.8108
414 1C1L GAL BGC 0.01123 0.41698 10.9489
415 1P9P SAH 0.001196 0.40669 11.1111
416 1TH8 ADP 0.002967 0.41464 11.2069
417 2GDZ NAD 0.003039 0.40396 11.236
418 4TMK T5A 0.03923 0.40648 11.2676
419 2IYG FMN 0.004738 0.4022 11.2903
420 2P69 PLP 0.0006784 0.45841 11.4286
421 2BZ1 TAU 0.008605 0.4535 11.7347
422 2ZE3 AKG 0.01772 0.41198 12
423 1WAP TRP 0.01115 0.40352 12
424 1EYE PMM 0.0005609 0.43731 12.1429
425 2WCV FUC 0.004866 0.41099 12.1429
426 1UW1 ADP 0.006663 0.41564 12.5
427 1NF8 ISC 0.001585 0.42023 12.5604
428 1NF8 BOG 0.01985 0.40544 12.5604
429 3KMT SAH 0.0004677 0.43497 12.605
430 3SJ0 DXC 0.004674 0.43466 12.6761
431 3E81 SLB 0.01113 0.40602 12.8049
432 2ZJ5 ADP 0.002781 0.43202 12.8571
433 3PMD 11A 0.002262 0.41924 13.0719
434 1FW1 GSH 0.001878 0.41277 13.4259
435 1H2M OGA 0.004377 0.4295 13.4615
436 1GPJ CIT 0.008767 0.416 14.3564
437 1SC3 MLI 0.01957 0.41164 14.7727
438 4LN7 1ZQ 0.002236 0.40152 14.8325
439 4BMO FMN 0.001556 0.40803 15.126
440 2GJ3 FAD 0.001454 0.40385 15.8333
441 2E1A MSE 0.005567 0.40863 16
442 3W54 RNB 0.000754 0.42734 16.1094
443 4PLG OXM 0.00437 0.40686 16.1677
444 4PLG NAI 0.00437 0.40686 16.1677
445 1H2K OGA 0.0044 0.42939 17.0732
446 4CCN OGA 0.002882 0.4376 17.1429
447 1H9G COA MYR 0.001057 0.41539 17.284
448 3R51 MMA 0.01561 0.42314 18.125
449 1TUV VK3 0.01258 0.42786 18.4211
450 1S8F GDP 0.002954 0.40553 18.6441
451 1UO4 PIH 0.01131 0.43805 20.5882
452 1ECM TSA 0.002701 0.4213 21.1009
453 4GQB 0XU 0.008622 0.40861 22.7273
454 1N9L FMN 0.0004729 0.4204 25.6881
455 4NAT ADP 0.03032 0.41672 26.25
456 4NAT 2W5 0.01171 0.41045 26.25
457 2YLD CMO 0.001067 0.45686 28.3465
458 2XRH NIO 0.002529 0.44703 29
459 2FR6 CTN 0.0003117 0.42652 30.8219
460 4TO8 FLC 0.02333 0.40115 33.5616
Pocket No.: 2; Query (leader) PDB : 1JIL; Ligand: 485; Similar sites found: 128
This union binding pocket(no: 2) in the query (biounit: 1jil.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3BK2 U5P 0.001084 0.42648 1.19048
2 3IO3 ADP 0.0006533 0.4081 1.43678
3 4U9W SER GLY ARG GLY LYS NH2 0.006446 0.41907 1.44928
4 4WX0 HXD 0.001855 0.40854 1.52091
5 2O2C G6Q 0.00037 0.43355 1.66667
6 3NOJ PYR 0.006054 0.41473 1.68067
7 3TFC PEP 0.001062 0.44362 1.81818
8 2YP9 SIA CMO 0.002476 0.40199 1.90476
9 2Z9V PXM 0.006355 0.41124 2.04082
10 5D63 FUC GLA GLA 0.003573 0.43343 2.04778
11 4ASJ N6A 0.0003208 0.40504 2.04778
12 4LXH C1E 0.001943 0.40365 2.16606
13 2ZJF BSU 0.005679 0.40361 2.20994
14 4USQ FAD 0.001498 0.42001 2.21607
15 2O66 FLC 0.001133 0.44882 2.22222
16 1R37 NAD 0.0008054 0.42959 2.30548
17 2FEQ 34P 0.0009853 0.41389 2.3166
18 1LVL NAD 0.0009105 0.40077 2.38095
19 1IM8 SAI 0.0002431 0.41895 2.45902
20 2R42 FPS 0.001354 0.40104 2.53165
21 4B7E OGA 0.01097 0.40629 2.5788
22 4L7I SAM 0.0003524 0.42939 2.7027
23 1FP2 HMO 0.0009568 0.41881 2.84091
24 3VPD ANP 0.0004704 0.41822 2.84698
25 1T8U UAP SGN IDS SGN 0.00299 0.4139 2.94118
26 1XVV CCQ 0.007573 0.40028 2.94118
27 4JLV ADP 0.01107 0.44285 2.97398
28 3QP6 HL6 0.002705 0.40694 3.01887
29 4E28 9MZ 0.01079 0.41196 3.07692
30 4E28 0MZ 0.01287 0.40328 3.07692
31 3MAG SAH 0.0007569 0.40935 3.25733
32 2PFC PLM 0.004677 0.40242 3.27869
33 4IHQ ADP 0.0003547 0.45683 3.33333
34 3MCT SAH 0.000826 0.40269 3.367
35 1A59 COA 0.001331 0.40522 3.43915
36 2QJN KDG 0.002629 0.40739 3.48259
37 2DVZ GLU 0.003647 0.41113 3.50318
38 1F8F NAD 0.01501 0.40089 3.50404
39 4UAL 3FV 0.001236 0.41047 3.57995
40 1DSS NAD 0.0005874 0.42245 3.6036
41 1EYQ NAR 0.008624 0.40095 3.6036
42 1JA9 PYQ 0.001275 0.41566 3.64964
43 4M5P FMN 0.0007533 0.40366 3.6855
44 3AYS CT3 0.00386 0.41017 3.7234
45 1U3I GSH 0.001226 0.44734 3.79147
46 1GSA GSH 0.008382 0.40061 3.79747
47 1ZED PNP 0.002835 0.44473 3.80952
48 2FWP ICR 0.005429 0.40125 3.82514
49 4DN8 BMA 0.01533 0.40512 3.84615
50 2Q37 3AL 0.005459 0.41938 3.8674
51 3DAG FEG 0.0001978 0.43854 3.91061
52 2Q8M AMP 0.002883 0.41038 3.91566
53 3O2K QRP 0.004841 0.40632 4.04762
54 3CQ5 PMP 0.001666 0.42977 4.06504
55 2NLI FMN 0.001267 0.43842 4.07609
56 2W3L DRO 0.02347 0.41417 4.16667
57 1E5F PLP 0.0005087 0.42861 4.20792
58 1JN2 SFP 0.0003744 0.53054 4.21941
59 2ORV 4TA 0.00008257 0.41589 4.2735
60 3T1A 5MA 0.0005577 0.41798 4.28571
61 3QP4 HL0 0.001737 0.40956 4.3956
62 3RGG AIR 0.002568 0.41709 4.40252
63 4HA6 PXM 0.005338 0.4198 4.52381
64 1B8U OAA 0.002159 0.41183 4.55927
65 3LST SAH 0.001075 0.42167 4.5977
66 1QY1 PRZ 0.0005406 0.40801 4.5977
67 1UCN ADP 0.003187 0.40432 4.60526
68 2X61 CH 0.005574 0.40513 4.65116
69 2VAR KDF 0.003247 0.40843 4.79233
70 2VAR KDG 0.003817 0.40577 4.79233
71 2H6B 3C4 0.01424 0.40176 4.8
72 2J8Z NAP 0.002204 0.40741 4.80226
73 3AHC TPP 0.00155 0.41415 5
74 2F59 INI 0.0003418 0.42517 5.09554
75 1SQ5 PAU 0.0006024 0.45386 5.19481
76 1I1Q TRP 0.003497 0.41678 5.20833
77 1Z48 FMN 0.001841 0.40866 5.32544
78 1Z41 FMN 0.002407 0.4045 5.32544
79 3P0F BAU 0.0004958 0.42901 5.38721
80 4LSJ LSJ 0.0005294 0.41652 5.42636
81 4JP3 CIT 0.0002199 0.45271 5.43933
82 1FIQ SAL 0.0004518 0.43575 5.47619
83 1FIQ MTE 0.000412 0.43421 5.47619
84 1H16 DTL 0.01252 0.42797 5.47619
85 4INB 1F6 0.0007072 0.41032 5.47945
86 3KJQ B94 0.004712 0.40229 5.4878
87 4A6D SAM 0.001073 0.40437 5.66572
88 4WB7 ATP 0.003783 0.40371 5.67901
89 1LCP PLU 0.00164 0.40726 5.71429
90 1EJE FMN 0.0002093 0.43236 5.72917
91 1T0I FMN 0.001216 0.40655 5.75916
92 2YVF NAD 0.005713 0.4212 5.88235
93 1VJT NAD 0.001417 0.40039 5.95238
94 4P9Z NMI PTR 02K ASN NH2 0.0004123 0.46072 5.98291
95 3GWT 066 0.001502 0.41602 6.23229
96 1QD0 RR6 0.0007905 0.43167 6.25
97 1MQ0 BRD 0.0009117 0.42431 6.42857
98 4K7O EKZ 0.007733 0.42451 6.54762
99 1GU3 BGC BGC BGC BGC BGC 0.009374 0.40419 6.71141
100 2Q09 DI6 0.002471 0.42287 6.73077
101 1V1A ADP 0.003103 0.40226 6.79612
102 1PFK ADP 0.0001741 0.41355 6.875
103 1LL2 UPG 0.0002107 0.42112 6.90691
104 2D0V PQQ 0.000967 0.40585 7.14286
105 1LNX URI 0.001116 0.44273 7.40741
106 1MXI SAH 0.001163 0.4072 7.5
107 3V91 UPG 0.0003162 0.4097 7.90378
108 2RHQ GAX 0.000575 0.4025 8.09524
109 1WGC SIA GAL BGC 0.04866 0.40438 8.77193
110 3WUD GLC GAL 0.01604 0.41583 8.82353
111 2VKL MLT 0.03088 0.41495 8.88889
112 3CF6 SP1 0.002897 0.40162 10.1796
113 2CSN CKI 0.001976 0.4045 10.4377
114 1CBF SAH 0.0007292 0.42303 10.5263
115 2VPR TDC 0.002741 0.40248 10.628
116 3TA2 AKG 0.003586 0.40008 11.0169
117 2HEK GDP 0.003276 0.41295 12.1294
118 3U7Y FLC 0.04389 0.41597 12.8571
119 3CH5 GDP 0.004164 0.40433 13.8889
120 1B74 DGN 0.007546 0.43168 14.9606
121 1SOW NAD 0.001651 0.41593 15.5488
122 4G4S LDZ 0.002414 0.40037 15.8163
123 2WMO GTP 0.004164 0.40004 16.3158
124 2JL1 NAP 0.0003106 0.40956 16.3763
125 1A5Z OXM 0.003529 0.4476 17.5549
126 1WNG SAH 0.0002604 0.42458 18.4906
127 2DTJ THR 0.003636 0.41118 18.5393
128 6FIV 3TL 0.002266 0.40977 20.354
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