Receptor
PDB id Resolution Class Description Source Keywords
2D1S 1.3 Å EC: 1.13.12.7 CRYSTAL STRUCTURE OF THE THERMOSTABLE JAPANESE FIREFLY LUCIFERASE COMPLEXED WITH HIGH-ENERGY INTERMEDIATE ANALOGUE LUCIOLA CRUCIATA ALPHA/BETA BETA BARREL ALPHA+BETA RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI STRUCTURAL GENOMICS OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR THE SPECTRAL DIFFERENCE IN LUCIFERASE BIOLUMINESCENCE. NATURE V. 440 372 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1001;
A:1002;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
SLU A:2001;
Valid;
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
2D1S 1.3 Å EC: 1.13.12.7 CRYSTAL STRUCTURE OF THE THERMOSTABLE JAPANESE FIREFLY LUCIFERASE COMPLEXED WITH HIGH-ENERGY INTERMEDIATE ANALOGUE LUCIOLA CRUCIATA ALPHA/BETA BETA BARREL ALPHA+BETA RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI STRUCTURAL GENOMICS OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR THE SPECTRAL DIFFERENCE IN LUCIFERASE BIOLUMINESCENCE. NATURE V. 440 372 2006
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2D1R - OLU C10 H6 N2 O2 S2 c1cc2c(cc1....
2 2D1Q - AMP C10 H14 N5 O7 P c1nc(c2c(n....
3 2D1T - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
4 2D1S - SLU C21 H18 N8 O8 S3 c1cc2c(cc1....
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: SLU; Similar ligands found: 92
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 B1U 0.536 0.869565
7 52H 0.533898 0.897727
8 DSZ 0.533333 0.897727
9 GSU 0.532787 0.897727
10 D4F 0.532374 0.831461
11 5CA 0.529412 0.897727
12 TSB 0.529412 0.918605
13 8X1 0.529412 0.868132
14 YSA 0.52381 0.94186
15 54H 0.521008 0.908046
16 VMS 0.521008 0.908046
17 LSS 0.520661 0.877778
18 KAA 0.520325 0.868132
19 NSS 0.508197 0.897727
20 P5A 0.508065 0.858696
21 4YB 0.507692 0.898876
22 5AS 0.504425 0.876405
23 NVA LMS 0.504065 0.868132
24 WSA 0.492537 0.930233
25 8PZ 0.492188 0.91954
26 8Q2 0.488889 0.910112
27 LMS 0.477477 0.928571
28 649 0.459854 0.9
29 AOC 0.443478 0.689655
30 QXP 0.440945 0.842697
31 R2V 0.438462 0.863636
32 ADX 0.433333 0.883721
33 LEU LMS 0.430769 0.806452
34 QXG 0.430769 0.853933
35 ABM 0.42735 0.75
36 45A 0.42735 0.75
37 A 0.426087 0.767442
38 AMP 0.426087 0.767442
39 SON 0.425 0.764045
40 V2G 0.424 0.758242
41 APC MG 0.422764 0.75
42 AMP MG 0.422414 0.755814
43 CA0 0.421488 0.772727
44 TAD 0.42029 0.808989
45 BA3 0.420168 0.790698
46 KG4 0.418033 0.772727
47 B4P 0.416667 0.790698
48 AP5 0.416667 0.790698
49 A2D 0.415254 0.790698
50 B5Y 0.414815 0.795455
51 DLL 0.412214 0.802326
52 QA7 0.410853 0.755556
53 MAP 0.410853 0.755556
54 SRA 0.410256 0.813953
55 AU1 0.409836 0.772727
56 M33 0.409836 0.761364
57 3UK 0.409091 0.793103
58 AP2 0.408333 0.744444
59 A12 0.408333 0.744444
60 9SN 0.407407 0.758242
61 5X8 0.406504 0.681818
62 ATP 0.406504 0.770115
63 HEJ 0.406504 0.770115
64 8LH 0.40625 0.764045
65 SRP 0.40625 0.764045
66 B5V 0.406015 0.804598
67 WAQ 0.406015 0.747253
68 ADP 0.404959 0.770115
69 GAP 0.404762 0.752809
70 AMO 0.40458 0.764045
71 PAJ 0.40458 0.731183
72 KOY 0.404255 0.735632
73 APC 0.403226 0.744444
74 APR 0.403226 0.770115
75 AQP 0.403226 0.770115
76 5FA 0.403226 0.770115
77 AR6 0.403226 0.770115
78 NB8 0.402985 0.758242
79 9K8 0.402985 0.789474
80 AT4 0.401639 0.804598
81 ADP BEF 0.401639 0.767442
82 AN2 0.401639 0.781609
83 ADP MG 0.401639 0.767442
84 8LE 0.401575 0.755556
85 5AL 0.401575 0.781609
86 AHX 0.401515 0.758242
87 ADV 0.4 0.744444
88 ATP MG 0.4 0.767442
89 8LQ 0.4 0.764045
90 RBY 0.4 0.744444
91 ADP PO3 0.4 0.767442
92 AGS 0.4 0.816092
Similar Ligands (3D)
Ligand no: 1; Ligand: SLU; Similar ligands found: 3
No: Ligand Similarity coefficient
1 M24 0.9280
2 4UW 0.8795
3 4UV 0.8703
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2D1S; Ligand: SLU; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 2d1s.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 5OE4 3UK 24.3243
2 1AMU AMP 28.1022
3 1RY2 AMP 30.1095
4 5MST AMP 34.1241
5 6IJB AMP 39.3321
6 6IJB A8C 39.3321
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