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 (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 Kd ~ 120 pM 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 Kd ~ 120 pM 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: M24; Similar ligands found: 172
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 YAP 0.519685 0.876543
23 8QN 0.516393 0.886076
24 BA3 0.513274 0.873418
25 AMO 0.512195 0.864198
26 LAD 0.512 0.823529
27 B4P 0.508772 0.873418
28 ADP 0.508772 0.85
29 AP5 0.508772 0.873418
30 ACP 0.508621 0.829268
31 NB8 0.507937 0.878049
32 ME8 0.507937 0.804598
33 TYM 0.507463 0.8875
34 AN2 0.504348 0.8625
35 AT4 0.504348 0.819277
36 WAQ 0.5 0.843373
37 SAP 0.5 0.809524
38 M33 0.5 0.839506
39 PR8 0.5 0.813953
40 AGS 0.5 0.809524
41 DQV 0.5 0.886076
42 AD9 0.5 0.829268
43 PTJ 0.496063 0.833333
44 1ZZ 0.496063 0.804598
45 HEJ 0.495726 0.85
46 50T 0.495726 0.817073
47 ATP 0.495726 0.85
48 AMP 0.495495 0.848101
49 A 0.495495 0.848101
50 YLP 0.492537 0.786517
51 ACQ 0.491667 0.829268
52 GAP 0.491667 0.851852
53 AQP 0.491525 0.85
54 PRX 0.491525 0.807229
55 AR6 0.491525 0.873418
56 5FA 0.491525 0.85
57 APR 0.491525 0.873418
58 DZD 0.489362 0.823529
59 ADQ 0.488 0.875
60 AP2 0.486957 0.819277
61 A12 0.486957 0.819277
62 TXA 0.484375 0.864198
63 ATF 0.483607 0.8875
64 45A 0.482456 0.82716
65 ABM 0.482456 0.82716
66 YLB 0.481752 0.786517
67 6YZ 0.479675 0.829268
68 ANP 0.479339 0.851852
69 NXX 0.477941 0.8875
70 DND 0.477941 0.8875
71 SRA 0.477876 0.807229
72 4UV 0.477273 0.876543
73 HQG 0.475806 0.8625
74 APC MG 0.475 0.82716
75 3OD 0.472868 0.875
76 FYA 0.472868 0.839506
77 AHX 0.472441 0.855422
78 DAL AMP 0.472 0.8625
79 YLA 0.471429 0.786517
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 MG 0.466102 0.848101
87 A1R 0.464567 0.8
88 LAQ 0.463235 0.804598
89 ADV 0.46281 0.841463
90 RBY 0.46281 0.841463
91 AU1 0.462185 0.851852
92 AMP NAD 0.461538 0.886076
93 NAD 0.461538 0.886076
94 A22 0.460317 0.8625
95 AYB 0.457746 0.777778
96 CNA 0.457746 0.864198
97 9ZA 0.456693 0.865854
98 25A 0.456693 0.873418
99 9ZD 0.456693 0.865854
100 5SV 0.456693 0.770115
101 4UW 0.456522 0.845238
102 6V0 0.456522 0.833333
103 T99 0.455285 0.819277
104 TAT 0.455285 0.819277
105 TYR AMP 0.455224 0.853659
106 A3D 0.455172 0.875
107 IOT 0.453901 0.777778
108 SON 0.453782 0.864198
109 A3R 0.453125 0.8
110 G3A 0.451852 0.855422
111 ADP PO3 0.45082 0.848101
112 ATP MG 0.45082 0.848101
113 9K8 0.450382 0.782609
114 BIS 0.450382 0.865854
115 G5P 0.448529 0.855422
116 ALF ADP 0.448 0.853659
117 ADP ALF 0.448 0.853659
118 XAH 0.447761 0.825581
119 MYR AMP 0.44697 0.784091
120 ADP BMA 0.446154 0.851852
121 NAX 0.446043 0.813953
122 NAI 0.446043 0.843373
123 TXD 0.446043 0.843373
124 TAD 0.445255 0.802326
125 GA7 0.437956 0.819277
126 YLY 0.436242 0.777778
127 25L 0.43609 0.8625
128 AMP DBH 0.433824 0.851852
129 VO4 ADP 0.433071 0.839506
130 ADP VO4 0.433071 0.839506
131 TXE 0.432624 0.843373
132 OMR 0.432624 0.795455
133 A A 0.431818 0.85
134 EAD 0.431373 0.813953
135 48N 0.428571 0.833333
136 BT5 0.428571 0.777778
137 N0B 0.427632 0.806818
138 ARG AMP 0.427536 0.775281
139 AFH 0.427536 0.91358
140 MAP 0.426357 0.831325
141 80F 0.425676 0.806818
142 F2R 0.424658 0.786517
143 GTA 0.42446 0.825581
144 NAE 0.423841 0.876543
145 AOC 0.423729 0.740741
146 AHZ 0.421429 0.804598
147 NAQ 0.421053 0.855422
148 T5A 0.42069 0.786517
149 P1H 0.420382 0.795455
150 AP0 0.41958 0.811765
151 ATP A 0.419118 0.860759
152 ATP A A A 0.419118 0.860759
153 LMS 0.418803 0.772727
154 LPA AMP 0.41844 0.784091
155 ZID 0.418301 0.898734
156 JB6 0.41791 0.821429
157 PPS 0.417323 0.752809
158 UP5 0.415493 0.853659
159 G5A 0.412698 0.75
160 AF3 ADP 3PG 0.412587 0.86747
161 COD 0.412162 0.741935
162 NDE 0.411392 0.8875
163 4TC 0.409722 0.833333
164 8PZ 0.408759 0.769231
165 KOY 0.408451 0.8125
166 PAP 0.404762 0.8375
167 NAJ PZO 0.403974 0.833333
168 G A A A 0.402685 0.833333
169 A3P 0.401639 0.848101
170 139 0.401361 0.813953
171 SSA 0.4 0.75
172 UPA 0.4 0.843373
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
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