Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
M24 A:552;
 Valid;
 none;
 Kd ~ 120 pM
613.448 C25 H21 F N7 O9 P c1ccc...
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 Kd ~ 120 pM M24 C25 H21 F N7 O9 P c1ccc(c(c1....
70% Homology Family (11)
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 Kd ~ 120 pM M24 C25 H21 F N7 O9 P c1ccc(c(c1....
6 6K4C - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
7 6K4D - ESJ C11 H8 N2 O3 S2 c1cc2c(cc1....
8 2D1R - OLU C10 H6 N2 O2 S2 c1cc2c(cc1....
9 2D1Q - AMP C10 H14 N5 O7 P c1nc(c2c(n....
10 2D1T - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
11 2D1S - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5BSV - 4UW C20 H22 N5 O10 P COC1=CC(=C....
2 5BSW - 4UW C20 H22 N5 O10 P COC1=CC(=C....
3 5BST - 4UU C19 H20 N5 O9 P c1nc(c2c(n....
4 5BSU - 4UV C19 H18 N5 O10 P c1nc(c2c(n....
5 5BSM - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
6 5BSR - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 3IES Kd ~ 120 pM M24 C25 H21 F N7 O9 P c1ccc(c(c1....
8 6K4C - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
9 6K4D - ESJ C11 H8 N2 O3 S2 c1cc2c(cc1....
10 2D1T - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
11 2D1S - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: M24; Similar ligands found: 178
No: Ligand ECFP6 Tc MDL keys Tc
1 M24 1 1
2 OOB 0.637168 0.910256
3 9SN 0.613445 0.974359
4 00A 0.584746 0.936709
5 3UK 0.579832 0.923077
6 B5V 0.575 0.911392
7 B5M 0.556452 0.9
8 CA0 0.553571 0.875
9 KG4 0.548673 0.875
10 8LH 0.542373 0.864198
11 8LE 0.538462 0.853659
12 5AL 0.538462 0.886076
13 4AD 0.53719 0.853659
14 8LQ 0.533333 0.864198
15 DLL 0.532787 0.910256
16 B5Y 0.531746 0.9
17 FA5 0.531746 0.8875
18 SRP 0.529412 0.864198
19 ADX 0.526316 0.772727
20 PAJ 0.52459 0.823529
21 A2D 0.522523 0.873418
22 8QN 0.516393 0.886076
23 BA3 0.513274 0.873418
24 AMO 0.512195 0.864198
25 LAD 0.512 0.823529
26 AP5 0.508772 0.873418
27 B4P 0.508772 0.873418
28 ADP 0.508772 0.85
29 ACP 0.508621 0.829268
30 QA7 0.508197 0.853659
31 ME8 0.507937 0.804598
32 NB8 0.507937 0.878049
33 TYM 0.507463 0.8875
34 AN2 0.504348 0.8625
35 AT4 0.504348 0.819277
36 AD9 0.5 0.829268
37 WAQ 0.5 0.843373
38 AGS 0.5 0.809524
39 M33 0.5 0.839506
40 DQV 0.5 0.886076
41 PR8 0.5 0.813953
42 PTJ 0.496063 0.833333
43 1ZZ 0.496063 0.804598
44 HEJ 0.495726 0.85
45 50T 0.495726 0.817073
46 ATP 0.495726 0.85
47 AMP 0.495495 0.848101
48 A 0.495495 0.848101
49 YLP 0.492537 0.786517
50 ACQ 0.491667 0.829268
51 GAP 0.491667 0.851852
52 AQP 0.491525 0.85
53 5FA 0.491525 0.85
54 AR6 0.491525 0.873418
55 APR 0.491525 0.873418
56 PRX 0.491525 0.807229
57 DZD 0.489362 0.823529
58 ADQ 0.488 0.875
59 AP2 0.486957 0.819277
60 A12 0.486957 0.819277
61 TXA 0.484375 0.864198
62 ATF 0.483607 0.8875
63 45A 0.482456 0.82716
64 ABM 0.482456 0.82716
65 YLB 0.481752 0.786517
66 6YZ 0.479675 0.829268
67 ANP 0.479339 0.851852
68 DND 0.477941 0.8875
69 SRA 0.477876 0.807229
70 AMP MG 0.477876 0.835443
71 4UV 0.477273 0.876543
72 HQG 0.475806 0.8625
73 APC MG 0.475 0.82716
74 3OD 0.472868 0.875
75 FYA 0.472868 0.839506
76 AHX 0.472441 0.855422
77 DAL AMP 0.472 0.8625
78 YLA 0.471429 0.786517
79 BEF ADP 0.471074 0.82716
80 YLC 0.471014 0.804598
81 4UU 0.470149 0.876543
82 9X8 0.46875 0.831325
83 OAD 0.46875 0.875
84 OZV 0.468254 0.85
85 APC 0.466667 0.819277
86 ADP BEF 0.466102 0.848101
87 ADP MG 0.466102 0.848101
88 A1R 0.464567 0.8
89 V2G 0.463415 0.855422
90 LAQ 0.463235 0.804598
91 RBY 0.46281 0.841463
92 ADV 0.46281 0.841463
93 AU1 0.462185 0.851852
94 AMP NAD 0.461538 0.886076
95 NAD 0.461538 0.886076
96 JNT 0.460938 0.829268
97 A22 0.460317 0.8625
98 CNA 0.457746 0.864198
99 AYB 0.457746 0.777778
100 5SV 0.456693 0.770115
101 9ZD 0.456693 0.865854
102 9ZA 0.456693 0.865854
103 25A 0.456693 0.873418
104 4UW 0.456522 0.845238
105 6V0 0.456522 0.833333
106 TAT 0.455285 0.819277
107 T99 0.455285 0.819277
108 A3D 0.455172 0.875
109 IOT 0.453901 0.777778
110 SON 0.453782 0.864198
111 A3R 0.453125 0.8
112 D4F 0.452703 0.825581
113 G3A 0.451852 0.855422
114 ATP MG 0.45082 0.848101
115 ADP PO3 0.45082 0.848101
116 9K8 0.450382 0.782609
117 BIS 0.450382 0.865854
118 G5P 0.448529 0.855422
119 ALF ADP 0.448 0.853659
120 XAH 0.447761 0.825581
121 MYR AMP 0.44697 0.784091
122 ADP BMA 0.446154 0.851852
123 NAX 0.446043 0.813953
124 NAI 0.446043 0.843373
125 TXD 0.446043 0.843373
126 TAD 0.445255 0.802326
127 NAD IBO 0.439716 0.873418
128 NAD TDB 0.439716 0.873418
129 GA7 0.437956 0.819277
130 ANP MG 0.436508 0.8625
131 VO4 ADP 0.436508 0.829268
132 YLY 0.436242 0.777778
133 25L 0.43609 0.8625
134 AMP DBH 0.433824 0.851852
135 TXE 0.432624 0.843373
136 OMR 0.432624 0.795455
137 EAD 0.431373 0.813953
138 KMQ 0.42963 0.841463
139 48N 0.428571 0.833333
140 BT5 0.428571 0.777778
141 N0B 0.427632 0.806818
142 AFH 0.427536 0.91358
143 ARG AMP 0.427536 0.775281
144 MAP 0.426357 0.831325
145 80F 0.425676 0.806818
146 F2R 0.424658 0.786517
147 GTA 0.42446 0.825581
148 NAE 0.423841 0.876543
149 AOC 0.423729 0.740741
150 AHZ 0.421429 0.804598
151 NAQ 0.421053 0.855422
152 T5A 0.42069 0.786517
153 P1H 0.420382 0.795455
154 L3W 0.41958 0.841463
155 AP0 0.41958 0.811765
156 ATP A A A 0.419118 0.860759
157 ATP A 0.419118 0.860759
158 LMS 0.418803 0.772727
159 LPA AMP 0.41844 0.784091
160 ZID 0.418301 0.898734
161 JB6 0.41791 0.821429
162 PPS 0.417323 0.752809
163 UP5 0.415493 0.853659
164 G5A 0.412698 0.75
165 ALF ADP 3PG 0.412587 0.86747
166 AF3 ADP 3PG 0.412587 0.86747
167 COD 0.412162 0.741935
168 NDE 0.411392 0.8875
169 V47 0.410853 0.772152
170 4TC 0.409722 0.833333
171 8PZ 0.408759 0.769231
172 KOY 0.408451 0.8125
173 PAP 0.404762 0.8375
174 NAJ PZO 0.403974 0.833333
175 A3P 0.401639 0.848101
176 139 0.401361 0.813953
177 SSA 0.4 0.75
178 UPA 0.4 0.843373
Similar Ligands (3D)
Ligand no: 1; Ligand: M24; Similar ligands found: 1
No: Ligand Similarity coefficient
1 SLU 0.9280
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: 2
This union binding pocket(no: 1) in the query (biounit: 3ies.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 1RY2 AMP 32.3049
2 6IJB AMP 42.8571
APoc FAQ
Feedback