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Receptor
PDB id Resolution Class Description Source Keywords
5KYT 2 Å EC: 1.13.12.7 STRUCTURE OF PHOTINUS PYRALIS LUCIFERASE RED LIGHT EMITTING PHOTINUS PYRALIS ADENYLATION FORMING ENZYME LIGASE OXIDOREDUCTASE
Ref.: CLONING OF THE ORANGE LIGHT-PRODUCING LUCIFERASE FR PHOTINUS SCINTILLANS-A NEW PROPOSAL ON HOW BIOLUMIN COLOR IS DETERMINED. PHOTOCHEM. PHOTOBIOL. V. 93 479 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO B:603;
B:605;
A:602;
B:602;
B:604;
B:606;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
SLU B:601;
A:601;
Valid;
Valid;
none;
none;
submit data
606.611 C21 H18 N8 O8 S3 c1cc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IES 2 Å EC: 1.13.12.7 FIREFLY LUCIFERASE INHIBITOR COMPLEX PHOTINUS PYRALIS OXIDOREDUCTASE MONOOXYGENASE PHOTOPROTEIN LUMINESCENCE ABINDING MAGNESIUM METAL-BINDING NUCLEOTIDE-BINDING PERO
Ref.: MOLECULAR BASIS FOR THE HIGH-AFFINITY BINDING AND STABILIZATION OF FIREFLY LUCIFERASE BY PTC124. PROC.NATL.ACAD.SCI.USA V. 107 4878 2010
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4G37 - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
2 3RIX - 923 C27 H28 O7 CC(C)([C@H....
3 5KYT - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
4 4E5D - 0NJ C14 H10 F N O S COc1ccc2c(....
5 3IES ic50 = 0.02 uM M24 C25 H21 F N7 O9 P c1ccc(c(c1....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4G37 - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
2 3RIX - 923 C27 H28 O7 CC(C)([C@H....
3 5KYT - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
4 4E5D - 0NJ C14 H10 F N O S COc1ccc2c(....
5 3IES ic50 = 0.02 uM M24 C25 H21 F N7 O9 P c1ccc(c(c1....
6 2D1R - OLU C10 H6 N2 O2 S2 c1cc2c(cc1....
7 2D1Q - AMP C10 H14 N5 O7 P c1nc(c2c(n....
8 2D1T - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
9 2D1S - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4G37 - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
2 3RIX - 923 C27 H28 O7 CC(C)([C@H....
3 5KYT - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
4 4E5D - 0NJ C14 H10 F N O S COc1ccc2c(....
5 3IES ic50 = 0.02 uM M24 C25 H21 F N7 O9 P c1ccc(c(c1....
6 2D1R - OLU C10 H6 N2 O2 S2 c1cc2c(cc1....
7 2D1Q - AMP C10 H14 N5 O7 P c1nc(c2c(n....
8 2D1T - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
9 2D1S - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SLU; Similar ligands found: 76
No: Ligand ECFP6 Tc MDL keys Tc
1 SLU 1 1
2 G5A 0.54386 0.897727
3 A5A 0.543103 0.929412
4 53H 0.542373 0.897727
5 SSA 0.538462 0.897727
6 52H 0.533898 0.897727
7 DSZ 0.533333 0.897727
8 GSU 0.532787 0.897727
9 5CA 0.529412 0.897727
10 8X1 0.529412 0.868132
11 TSB 0.529412 0.918605
12 YSA 0.52381 0.94186
13 54H 0.521008 0.908046
14 VMS 0.521008 0.908046
15 LSS 0.520661 0.877778
16 KAA 0.520325 0.868132
17 NSS 0.508197 0.897727
18 P5A 0.508065 0.858696
19 4YB 0.507692 0.898876
20 5AS 0.504425 0.876405
21 NVA LMS 0.504065 0.868132
22 LEU LMS 0.5 0.868132
23 WSA 0.492537 0.930233
24 8PZ 0.492188 0.91954
25 8Q2 0.488889 0.910112
26 LMS 0.477477 0.928571
27 649 0.459854 0.9
28 AOC 0.443478 0.689655
29 ADX 0.433333 0.883721
30 ABM 0.42735 0.75
31 A 0.426087 0.767442
32 AMP 0.426087 0.767442
33 SON 0.425 0.764045
34 CA0 0.421488 0.772727
35 TAD 0.42029 0.808989
36 BA3 0.420168 0.790698
37 AP5 0.416667 0.790698
38 B4P 0.416667 0.790698
39 A2D 0.415254 0.790698
40 B5Y 0.414815 0.795455
41 DLL 0.412214 0.802326
42 MAP 0.410853 0.755556
43 SRA 0.410256 0.813953
44 AU1 0.409836 0.772727
45 M33 0.409836 0.761364
46 3UK 0.409091 0.793103
47 AP2 0.408333 0.744444
48 A12 0.408333 0.744444
49 9SN 0.407407 0.758242
50 ATP 0.406504 0.770115
51 HEJ 0.406504 0.770115
52 5X8 0.406504 0.681818
53 SRP 0.40625 0.764045
54 B5V 0.406015 0.804598
55 WAQ 0.406015 0.747253
56 ADP 0.404959 0.770115
57 GAP 0.404762 0.752809
58 PAJ 0.40458 0.731183
59 AMO 0.40458 0.764045
60 YAP 0.404412 0.795455
61 APC 0.403226 0.744444
62 AQP 0.403226 0.770115
63 5FA 0.403226 0.770115
64 AR6 0.403226 0.770115
65 APR 0.403226 0.770115
66 NB8 0.402985 0.758242
67 9K8 0.402985 0.789474
68 AT4 0.401639 0.804598
69 AN2 0.401639 0.781609
70 5AL 0.401575 0.781609
71 AHX 0.401515 0.758242
72 ADP PO3 0.4 0.767442
73 ADV 0.4 0.744444
74 RBY 0.4 0.744444
75 AGS 0.4 0.816092
76 SAP 0.4 0.816092
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IES; Ligand: M24; Similar sites found with APoc: 256
This union binding pocket(no: 1) in the query (biounit: 3ies.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 6FX2 FUC C4W NAG BMA MAN NAG GAL None
2 4B2G V1N 1.08893
3 4B0T ADP 1.21704
4 2IVD ACJ 1.25523
5 2H8H H8H 1.49533
6 4OE4 NAD 1.63339
7 3JQ3 ADP 1.63934
8 2D3N GLC GLC GLC 1.64948
9 4I9B NAD 1.74081
10 1ELI PYC 1.79949
11 6E1Q CFA 1.81488
12 2CYB TYR 1.85759
13 1X8X TYR 1.86335
14 2Z3U CRR 1.88235
15 4RD0 GDP 1.92771
16 3V8S 0HD 1.95122
17 2VDF OCT 1.97628
18 3MF2 AMP 2.02312
19 2VSL MAA LYS PRO PHE 2.08333
20 3JU6 ANP 2.16216
21 3B0X DGT 2.17786
22 3KYG 5GP 5GP 2.20264
23 3T4L ZEA 2.22222
24 5H2U 1N1 2.24719
25 1H3F TYE 2.31481
26 2VL1 GLY GLY 2.32068
27 5FPE 3TR 2.32558
28 4WOE ADP 2.35935
29 1T3D CYS 2.42215
30 3ZJX BOG 2.42215
31 4DS0 A2G GAL NAG FUC 2.45399
32 3NIP 16D 2.45399
33 5VKM GAL SIA 2.46914
34 2FN1 PYR 2.51716
35 6A20 ADP 2.51716
36 4POS NAG SIA GAL 2.51799
37 5NC1 NAG 2.53165
38 4CJN QNZ 2.54083
39 4NFN 2KC 2.589
40 1BC5 ACE ASN TRP GLU THR PHE 2.60223
41 6GVZ CHO 2.62295
42 1VRP ADP 2.62467
43 3HAV ATP 2.67559
44 1PQ7 ARG 2.67857
45 1OFL NGK GCD 2.7027
46 4TQK NAG 2.70936
47 2G30 ALA ALA PHE 2.71318
48 4ZH7 FUC GAL NAG GAL FUC 2.72232
49 5MB4 NAG 2.74314
50 2RIO ADP 2.76498
51 1GVF PGH 2.7972
52 5YJS SAL 2.82051
53 6EGU 43Y 2.82486
54 1OFZ FUL 2.88462
55 5KOD AMP 2.90381
56 5TSH ANP 2.90381
57 3N9R TD3 2.9316
58 5MJA 7O3 2.95082
59 3QV9 QV7 3.00601
60 1YFS ALA 3.01075
61 4Z3E GAL NGA GLA BGC GAL 3.0303
62 3G2Y GF4 3.04183
63 4DDY DN6 3.04183
64 4DE2 DN3 3.04183
65 4GCZ FMN 3.0853
66 1W1A NDG 3.11284
67 3SAO DBH 3.125
68 3SAO NKN 3.125
69 4TS1 TYR 3.1348
70 3B6R ADP 3.14961
71 1MJT ITU 3.17003
72 4YJK URA 3.1746
73 5OVV ACE ILE GLU SER THR GLU ILE 3.25203
74 3F5A SIA GAL NAG 3.25203
75 3MAG SAH 3.25733
76 4RF7 ARG 3.26679
77 5KJW 53C 3.27869
78 2WKQ FMN 3.31325
79 4Z7X 3CX 3.36134
80 1BW9 PPY 3.37079
81 1C1X HFA 3.38028
82 2B9J ADP 3.39943
83 1HXD BTN 3.42679
84 5L2R MLA 3.44828
85 1G51 AMP 3.44828
86 4F9C 0SX 3.47222
87 1SDW IYT 3.50318
88 4L77 CNL 3.51759
89 3IWJ NAD 3.57853
90 1N9L FMN 3.66972
91 4BTV RB3 3.77907
92 5H9Y BGC BGC BGC BGC BGC 3.81125
93 4INI AMP 3.84615
94 4KBA 1QM 3.92749
95 3WG3 A2G GAL NAG FUC 3.93258
96 3G5N PB2 3.9916
97 2W5P CL8 4.02685
98 2AZ5 307 4.05405
99 2QHS OCA 4.21941
100 1GT4 UNA 4.40252
101 4XDA RIB 4.53074
102 2FJK 13P 4.59016
103 5ALC TIQ 4.62963
104 2YKL NLD 4.71698
105 2QHV OC9 4.7619
106 3IVV ASP GLU VAL THR SER THR THR SER SER SER 4.82759
107 1XIM XYL 4.83461
108 5EJL C2E 4.83871
109 6GW4 CHO 4.88599
110 2QPU QPS 4.93827
111 2QPU QPU 4.93827
112 1XXR MAN 4.96894
113 5DYO FLU 5.04587
114 2J3M ATP 5.08167
115 2J3M PRI 5.08167
116 2PEL LBT 5.08475
117 1GPM AMP 5.14286
118 1M5W DXP 5.34979
119 2Z6C FMN 5.42636
120 6EK3 OUL 5.42986
121 1I06 TZL 5.55556
122 5MVR ADP 5.55556
123 2W68 SIA GAL BGC 5.64103
124 6FA4 D1W 5.78035
125 3SJK LYS PRO VAL LEU ARG THR ALA 5.78947
126 5VM6 9EG 5.83942
127 5TVF CGQ 5.88235
128 5M6N 7H9 5.9322
129 1SZ2 BGC 5.98911
130 3UW5 MAA CHG PRO 0DQ 6.03448
131 1W8S FBP 6.08365
132 4MTI 2DX 6.08696
133 6CZI 38E 6.25
134 5L83 ASP TRP GLU ILE VAL 6.25
135 2PHR MAN MAN 6.34921
136 2PHW MAN MAN 6.34921
137 2PHF MAN MAN 6.34921
138 1Q8P MAN MMA 6.34921
139 2GND MAN MMA 6.34921
140 2GMM MAN MAN 6.34921
141 1NME 159 6.52174
142 1OUW MLT 6.57895
143 1FDJ 13P 6.61157
144 2RDG NDG FUC SIA GAL 6.63265
145 5CKW ANP 6.65188
146 5W5R PYR 6.69856
147 1LSH PLD 6.71506
148 1OIJ AKG 6.97674
149 5GS9 ARG 7.12166
150 4R38 RBF 7.14286
151 4C2C ALA ALA ALA 7.17489
152 4RHS SIA SIA GAL 7.37705
153 6GNO XDI 7.40741
154 3E7S AT2 7.42459
155 1JXN MFU 7.43802
156 2OJW ADP 7.55208
157 3UW4 MAA CHG PRO 0DQ 7.6087
158 3NZ1 3NY 7.66284
159 3ZZS TRP 7.69231
160 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 7.89474
161 2J5B TYE 8.04598
162 5JJU AMP 8.23529
163 3G6N MET ALA SER 8.37696
164 4BG4 ADP 8.42697
165 5OCG 9R5 8.46561
166 4WCX MET 8.54167
167 5OF1 SAL 8.57143
168 4YG6 GAL NAG 8.58896
169 1I7M CG 8.61423
170 2XG5 EC5 8.7156
171 2XG5 EC2 8.7156
172 4UP4 NDG 8.72818
173 1A59 CIT 8.73016
174 3RE4 TO1 8.91473
175 1ZTH ADP 8.91473
176 1ZP9 ATP 8.91473
177 1DZK PRZ 8.9172
178 3DZ6 M8E 8.98876
179 3R4S SLB 9.02935
180 3CM2 X23 9.23077
181 5HWV MBN 9.23077
182 5OQW A4E 9.44882
183 1LVW TYD 9.49153
184 2PR5 FMN 9.84848
185 2GEK GDP 9.85222
186 4WUJ FMN 10.2041
187 4NAE 1GP 10.2222
188 4UAA 3GK 10.2662
189 1Y7P RIP 10.3139
190 3I7V B4P 10.4478
191 4GV8 DUP 10.6509
192 4H2X G5A 10.6796
193 6BU3 3GK 10.687
194 5C83 4YN 10.9091
195 6CWH 6LA 10.989
196 4AU8 Z3R 11.1486
197 3P7N FMN 11.2403
198 3KIF GDL 11.3208
199 1PTR PRB 12
200 1LNX URI 12.3457
201 4MPO AMP 12.4183
202 1OFS SUC 12.5
203 3GD9 GLC BGC BGC BGC 13.079
204 1LES GLC FRU 13.4615
205 4HIA FMN 13.6364
206 2Y4O DLL 14.2212
207 3CYQ AMU 14.4928
208 2FT0 ACO 15.3191
209 1QAW TRP 16.2162
210 5DJT FMN 18.0328
211 3H0L ADP 18.0851
212 5F6U 5VK 19.1083
213 2BVE PH5 20.1681
214 1WAP TRP 21.3333
215 4DG8 AMP 23.412
216 5MSD BEZ 24.6824
217 5MSD AMP 24.6824
218 5MST FUM 25.0454
219 5MST AMP 25.0454
220 5N9X THR 25.3308
221 5N9X 8QN 25.3308
222 5N9X ATP 25.3308
223 5OE4 3UK 25.7985
224 4GR5 APC 27.4047
225 5C5H 4YB 28.2561
226 3DHV DAL AMP 28.7109
227 3IWD M2T 29.0323
228 1PG4 COA 31.216
229 1PG4 PRX 31.216
230 3KXW 1ZZ 31.9419
231 4R0M FA5 32.1234
232 1RY2 AMP 32.3049
233 5HM3 649 32.3049
234 5EY9 5SV 33.5753
235 4OXI GAP 35.2087
236 5N81 8Q2 36.0656
237 1AMU AMP 37.5681
238 4D57 ARG AMP 38.657
239 3O84 HTJ 39.5221
240 5D6J ATP 39.5644
241 2V7B BEZ 40.4537
242 4RLQ 3SK 40.8478
243 1V25 ANP 40.8503
244 1MDB AMP DBH 41.0019
245 4GXQ ATP 41.502
246 3CW9 AMP 41.6667
247 3E7W AMP 41.683
248 4FUT ATP 42.1471
249 5WM2 AMP 42.2868
250 5WM2 SAL 42.2868
251 3C5E ATP 42.4682
252 5IE3 OXD 43.7743
253 5IE3 AMP 43.7743
254 3NYQ AMP 44.3564
255 3NYQ MCA 44.3564
256 5X8G S0N 47.2165
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