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 ATP-BINDING MAGNESIUM METAL-BINDING NUCLEOTIDE-BINDING PEROXISOME
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: 68
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 TSB 0.529412 0.918605
10 5CA 0.529412 0.897727
11 YSA 0.52381 0.94186
12 VMS 0.521008 0.908046
13 54H 0.521008 0.908046
14 LSS 0.520661 0.877778
15 KAA 0.520325 0.868132
16 NSS 0.508197 0.897727
17 P5A 0.508065 0.858696
18 4YB 0.507692 0.898876
19 5AS 0.504425 0.876405
20 NVA LMS 0.504065 0.877778
21 LEU LMS 0.5 0.877778
22 WSA 0.492537 0.930233
23 649 0.459854 0.9
24 AOC 0.443478 0.689655
25 ADX 0.433333 0.883721
26 ABM 0.42735 0.75
27 AMP 0.426087 0.767442
28 A 0.426087 0.767442
29 SON 0.425 0.764045
30 CA0 0.421488 0.772727
31 TAD 0.42029 0.808989
32 BA3 0.420168 0.790698
33 AMP MG 0.418803 0.730337
34 B4P 0.416667 0.790698
35 AP5 0.416667 0.790698
36 A2D 0.415254 0.790698
37 DLL 0.412214 0.802326
38 MAP 0.410853 0.755556
39 SRA 0.410256 0.813953
40 AU1 0.409836 0.772727
41 M33 0.409836 0.761364
42 3UK 0.409091 0.793103
43 A12 0.408333 0.744444
44 AP2 0.408333 0.744444
45 9SN 0.407407 0.758242
46 5X8 0.406504 0.681818
47 ATP 0.406504 0.770115
48 SRP 0.40625 0.764045
49 WAQ 0.406015 0.747253
50 ADP 0.404959 0.770115
51 GAP 0.404762 0.752809
52 PAJ 0.40458 0.731183
53 AMO 0.40458 0.764045
54 YAP 0.404412 0.795455
55 APC 0.403226 0.744444
56 AR6 0.403226 0.770115
57 5FA 0.403226 0.770115
58 AQP 0.403226 0.770115
59 APR 0.403226 0.770115
60 NB8 0.402985 0.758242
61 AN2 0.401639 0.781609
62 5AL 0.401575 0.781609
63 AHX 0.401515 0.758242
64 ADP PO3 0.4 0.767442
65 RBY 0.4 0.744444
66 AGS 0.4 0.816092
67 SAP 0.4 0.816092
68 ADV 0.4 0.744444
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IES; Ligand: M24; Similar sites found: 184
This union binding pocket(no: 1) in the query (biounit: 3ies.bio1) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4B2G V1N 0.009409 0.40562 1.08893
2 4B0T ADP 0.007878 0.4034 1.21704
3 2IVD ACJ 0.03365 0.40469 1.25523
4 3AVS OGA 0.0229 0.41727 1.31827
5 2H8H H8H 0.01132 0.41428 1.49533
6 3JQ3 ADP 0.02499 0.4114 1.63934
7 1IXE CIT 0.01436 0.43522 1.85676
8 2CYB TYR 0.04452 0.40549 1.85759
9 1X8X TYR 0.01498 0.42287 1.86335
10 3V8S 0HD 0.01713 0.40903 1.95122
11 2VDF OCT 0.0008254 0.48461 1.97628
12 2VSL MAA LYS PRO PHE 0.01065 0.43483 2.08333
13 3JU6 ANP 0.02347 0.42087 2.16216
14 3B0X DGT 0.0299 0.40735 2.17786
15 3KYG 5GP 5GP 0.0187 0.40095 2.20264
16 5H2U 1N1 0.007803 0.42187 2.24719
17 1H3F TYE 0.01838 0.43014 2.31481
18 5FPE 3TR 0.0004961 0.52072 2.32558
19 4WOE ADP 0.02269 0.42212 2.35935
20 3ZJX BOG 0.0108 0.43617 2.42215
21 4DS0 A2G GAL NAG FUC 0.02002 0.43254 2.45399
22 4POS NAG SIA GAL 0.04085 0.4003 2.51799
23 4CJN QNZ 0.03375 0.41479 2.54083
24 4NFN 2KC 0.01745 0.40864 2.589
25 1BC5 ACE ASN TRP GLU THR PHE 0.04675 0.40076 2.60223
26 3HAV ATP 0.03428 0.41246 2.67559
27 1PQ7 ARG 0.01188 0.41667 2.67857
28 1OFL NGK GCD 0.01551 0.43072 2.7027
29 2G30 ALA ALA PHE 0.0008611 0.45439 2.71318
30 4ZH7 FUC GAL NAG GAL FUC 0.0302 0.40713 2.72232
31 5KOD AMP 0.003804 0.44449 2.90381
32 3N9R TD3 0.02425 0.41595 2.9316
33 5MJA 7O3 0.02463 0.40465 2.95082
34 1YFS ALA 0.01984 0.42441 3.01075
35 4Z3E GAL NGA GLA BGC GAL 0.0177 0.42455 3.0303
36 3G2Y GF4 0.01667 0.43269 3.04183
37 4DE2 DN3 0.04574 0.40127 3.04183
38 1W1A NDG 0.005177 0.46061 3.11284
39 3SAO DBH 0.01004 0.43299 3.125
40 3SAO NKN 0.0262 0.40333 3.125
41 4TS1 TYR 0.03781 0.40958 3.1348
42 3B6R ADP 0.02319 0.40268 3.14961
43 4YJK URA 0.04193 0.4031 3.1746
44 3F5A SIA GAL NAG 0.01755 0.41446 3.25203
45 5KJW 53C 0.001212 0.49707 3.27869
46 2WKQ FMN 0.009966 0.41357 3.31325
47 4Z7X 3CX 0.03978 0.40768 3.36134
48 2B9J ADP 0.02414 0.40183 3.39943
49 1HXD BTN 0.01733 0.40555 3.42679
50 4F9C 0SX 0.01499 0.41182 3.47222
51 4L77 CNL 0.00983 0.44133 3.51759
52 3IWJ NAD 0.01232 0.41253 3.57853
53 1N9L FMN 0.0181 0.4016 3.66972
54 4BTV RB3 0.03207 0.41343 3.77907
55 5H9Y BGC BGC BGC BGC BGC 0.02165 0.42278 3.81125
56 4KBA 1QM 0.02353 0.41664 3.92749
57 3WG3 A2G GAL NAG FUC 0.00946 0.43753 3.93258
58 2W5P CL8 0.04069 0.40604 4.02685
59 2AZ5 307 0.02059 0.40202 4.05405
60 2QHS OCA 0.002414 0.46353 4.21941
61 1GT4 UNA 0.004323 0.43774 4.40252
62 4XDA RIB 0.0292 0.40789 4.53074
63 2YKL NLD 0.00818 0.43217 4.71698
64 2QHV OC9 0.001882 0.47433 4.7619
65 3IVV ASP GLU VAL THR SER THR THR SER SER SER 0.02092 0.42358 4.82759
66 1XXR MAN 0.02676 0.41613 4.96894
67 5DYO FLU 0.002032 0.48084 5.04587
68 2J3M ATP 0.008305 0.40797 5.08167
69 2J3M PRI 0.008717 0.40425 5.08167
70 1GPM AMP 0.02592 0.41359 5.14286
71 1M5W DXP 0.04804 0.40387 5.34979
72 2Z6C FMN 0.01264 0.4088 5.42636
73 1I06 TZL 0.02467 0.41969 5.55556
74 5MVR ADP 0.03558 0.40343 5.55556
75 2W68 SIA GAL BGC 0.04991 0.40866 5.64103
76 5J8O 6GZ 0.02452 0.4015 5.64516
77 4BHN BH9 0.01685 0.4001 5.68862
78 3SJK LYS PRO VAL LEU ARG THR ALA 0.03194 0.41475 5.78947
79 5TVF CGQ 0.003371 0.45145 5.88235
80 5M6N 7H9 0.01416 0.43491 5.9322
81 1SZ2 BGC 0.0473 0.40425 5.98911
82 3UW5 MAA CHG PRO 0DQ 0.01035 0.44231 6.03448
83 4MTI 2DX 0.02103 0.42578 6.08696
84 5L83 ASP TRP GLU ILE VAL 0.03474 0.40051 6.25
85 2PHR MAN MAN 0.02323 0.42112 6.34921
86 2PHW MAN MAN 0.02615 0.41832 6.34921
87 2PHF MAN MAN 0.0274 0.41721 6.34921
88 1Q8P MAN MMA 0.02954 0.41543 6.34921
89 2GND MAN MMA 0.032 0.41354 6.34921
90 2GMM MAN MAN 0.04298 0.40672 6.34921
91 1NME 159 0.04345 0.40594 6.52174
92 1OUW MLT 0.008105 0.4329 6.57895
93 2RDG NDG FUC SIA GAL 0.02705 0.41783 6.63265
94 5CKW ANP 0.0234 0.41287 6.65188
95 1OIJ AKG 0.02315 0.4198 6.97674
96 5GS9 ARG 0.01911 0.41009 7.12166
97 4R38 RBF 0.004571 0.42569 7.14286
98 4C2C ALA ALA ALA 0.03376 0.42354 7.17489
99 4RHS SIA SIA GAL 0.006358 0.44682 7.37705
100 3E7S AT2 0.02873 0.4136 7.42459
101 3NZ1 3NY 0.007027 0.44751 7.66284
102 2J5B TYE 0.02283 0.42174 8.04598
103 4K55 H6P 0.0089 0.44039 8.06452
104 5JJU AMP 0.03066 0.40327 8.23529
105 3G6N MET ALA SER 0.01814 0.42694 8.37696
106 4BG4 ADP 0.01277 0.41181 8.42697
107 4DSU BZI 0.009219 0.44652 8.46561
108 4WCX MET 0.001626 0.48073 8.54167
109 4YG6 GAL NAG 0.0106 0.40036 8.58896
110 1I7M CG 0.02475 0.41548 8.61423
111 2XG5 EC2 0.00243 0.4833 8.7156
112 2XG5 EC5 0.00243 0.4833 8.7156
113 4UP4 NDG 0.02348 0.40452 8.72818
114 3RE4 TO1 0.009444 0.42146 8.91473
115 1ZTH ADP 0.01673 0.41656 8.91473
116 1ZP9 ATP 0.01594 0.41053 8.91473
117 1DZK PRZ 0.01236 0.4194 8.9172
118 3DZ6 M8E 0.01632 0.40368 8.98876
119 3R4S SLB 0.03532 0.41071 9.02935
120 3CM2 X23 0.006476 0.4511 9.23077
121 5HWV MBN 0.007294 0.44832 9.23077
122 5M6M 7H8 0.01354 0.42933 9.44882
123 2PR5 FMN 0.01207 0.40974 9.84848
124 2GEK GDP 0.02774 0.40547 9.85222
125 4WUJ FMN 0.01393 0.40687 10.2041
126 4NAE 1GP 0.01149 0.43745 10.2222
127 4UAA 3GK 0.0407 0.40039 10.2662
128 1Y7P RIP 0.003099 0.46914 10.3139
129 3I7V B4P 0.02088 0.46609 10.4478
130 5C83 4YN 0.0128 0.43061 10.9091
131 4AU8 Z3R 0.0386 0.40159 11.1486
132 3P7N FMN 0.01549 0.40473 11.2403
133 1X9Q FLU 0.03009 0.41098 12.3134
134 4MPO AMP 0.0182 0.41348 12.4183
135 1OFS SUC 0.02873 0.41813 12.5
136 3GD9 GLC BGC BGC BGC 0.03205 0.40229 13.079
137 1LES GLC FRU 0.006741 0.45284 13.4615
138 2Y4O DLL 0.0000001593 0.60562 14.2212
139 3CYQ AMU 0.03264 0.41397 14.4928
140 5DJT FMN 0.009007 0.41559 18.0328
141 3H0L ADP 0.01089 0.43431 18.0851
142 5F6U 5VK 0.002727 0.47185 19.1083
143 2Y4N DLL 0.0000008689 0.54766 19.4508
144 2Y4N PAC 0.000007556 0.54509 19.4508
145 2BVE PH5 0.01514 0.43694 20.1681
146 4DG8 AMP 0.000005399 0.57654 23.412
147 5MSD AMP 0.00000001515 0.69849 24.6824
148 5MSD BEZ 0.00000001781 0.66892 24.6824
149 5MST AMP 0.00000004338 0.65951 25.0454
150 5MST FUM 0.0000002015 0.59507 25.0454
151 5N9X 8QN 0.00000002709 0.64546 25.3308
152 5N9X ATP 0.00000009649 0.6286 25.3308
153 5N9X THR 0.00003873 0.56876 25.3308
154 5OE4 3UK 0.000000005168 0.68466 25.7985
155 4GR5 APC 0.0000004122 0.63817 27.4047
156 5C5H 4YB 0.000002327 0.54051 28.2561
157 3DHV DAL AMP 0.0000002514 0.61027 28.7109
158 3IWD M2T 0.04056 0.40791 29.0323
159 1PG4 PRX 0.0000283 0.42479 31.216
160 1PG4 COA 0.0000283 0.42479 31.216
161 3KXW 1ZZ 0.0000002237 0.58149 31.9419
162 4R0M FA5 0.0000000385 0.61228 32.1234
163 5HM3 649 0.00001178 0.49948 32.3049
164 1RY2 AMP 0.007199 0.40146 32.3049
165 5EY9 5SV 0.00001338 0.51439 33.5753
166 4OXI GAP 0.00000004612 0.50398 35.2087
167 1AMU AMP 0.0000003145 0.63554 37.5681
168 4D57 ARG AMP 0.00000005745 0.56051 38.657
169 3O84 HTJ 0.00000132 0.55563 39.5221
170 5D6J ATP 0.0001293 0.5002 39.5644
171 4RLQ 3SK 0.000001069 0.48735 40.8478
172 1V25 ANP 0.0000000303 0.57755 40.8503
173 1MDB AMP DBH 0.00000001977 0.66687 41.0019
174 4GXQ ATP 0.0000003559 0.60361 41.502
175 3CW9 AMP 0.00000001557 0.68869 41.6667
176 3CW9 01A 0.004051 0.40727 41.6667
177 3E7W AMP 0.000004967 0.58538 41.683
178 4FUT ATP 0.000001113 0.58818 42.1471
179 3C5E ATP 0.00002328 0.40479 42.4682
180 5IE3 OXD 0.0000005193 0.55637 43.7743
181 5IE3 AMP 0.0000005193 0.55637 43.7743
182 3NYQ MCA 0.000003394 0.51176 44.3564
183 3NYQ AMP 0.000004526 0.50317 44.3564
184 5X8G S0N 0.0000006301 0.45943 47.2165
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