Receptor
PDB id Resolution Class Description Source Keywords
2D1T 1.45 Å EC: 1.13.12.7 CRYSTAL STRUCTURE OF THE THERMOSTABLE JAPANESE FIREFLY LUCIFERASE RED-COLOR EMISSION S286N MUTANT COMPLEXED WITH H IGH-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 (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 : 2D1S; Ligand: SLU; Similar sites found: 94
This union binding pocket(no: 1) in the query (biounit: 2d1s.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3O2K QRP 0.02584 0.40618 1.47679
2 1WDI CIT 0.04057 0.40539 2.02899
3 2RDG NDG FUC SIA GAL 0.0348 0.40674 2.04082
4 4E3Q PMP 0.03117 0.40201 2.32558
5 2VDF OCT 0.0006777 0.49147 2.37154
6 4EPM AMP 0.0004225 0.45445 2.37226
7 3QPB R1P 0.0171 0.41532 2.48227
8 1W0O SIA 0.02541 0.41752 2.55474
9 1GPM AMP 0.01135 0.43235 2.66667
10 1J71 THR ILE THR SER 0.02057 0.42175 2.69461
11 4WCX MET 0.007743 0.45026 2.70833
12 2JAC GSH 0.04873 0.40303 2.72727
13 4B2G V1N 0.0006415 0.40633 2.91971
14 3R75 PYR 0.03403 0.40597 3.46715
15 3O5N BR0 0.02081 0.40958 3.57143
16 1SZ2 BGC 0.04446 0.40142 3.61446
17 3QVL 5HY 0.04192 0.40281 3.67347
18 3R51 MMA 0.01088 0.43708 3.75
19 2NNJ 225 0.0255 0.41032 3.78151
20 4NAE 1GP 0.01402 0.42667 4
21 2WE0 UMP 0.0305 0.4025 4.1958
22 1YXM ADE 0.02548 0.40181 4.29043
23 1UKG MMA 0.009091 0.43896 4.36508
24 1Q8Q MAN MMA 0.01899 0.42186 4.36508
25 1Q8S MAN MMA 0.02031 0.41969 4.36508
26 2GMP NAG MAN 0.02481 0.41703 4.36508
27 2GND MAN MMA 0.04242 0.40253 4.36508
28 1GVF PGH 0.02753 0.41266 4.8951
29 1T3D CYS 0.01731 0.42763 5.19031
30 4IAW LIZ 0.02457 0.4073 5.85106
31 1NME 159 0.01728 0.42546 6.52174
32 1OUW MLT 0.01387 0.42506 6.57895
33 1OFS SUC 0.03451 0.40762 6.95187
34 4NON GDP 0.03119 0.40199 7.30769
35 3IWD M2T 0.04189 0.40969 7.35294
36 2PKA BEN 0.0351 0.40713 7.5
37 3IVV ASP GLU VAL THR SER THR THR SER SER SER 0.006778 0.44516 7.58621
38 3CM2 X23 0.02723 0.41443 8.46154
39 5M6N 7H9 0.04329 0.40391 8.47458
40 1QDS PGA 0.02996 0.40289 8.76494
41 2J5V RGP 0.03507 0.40688 9.26431
42 2P0D I3P 0.00321 0.43672 9.30233
43 1WOQ BGC 0.02913 0.40351 9.73783
44 1O8B ABF 0.01899 0.41701 10.0457
45 4JEJ 1GP 0.01709 0.4115 10.2459
46 1LES GLC FRU 0.008703 0.43687 13.4615
47 1LOB MMA 0.04264 0.40398 13.4615
48 4YMZ 13P 0.04006 0.40002 14.741
49 1VKF CIT 0.01191 0.43452 16.4894
50 2Y4N PAC 0.000001055 0.57526 16.7048
51 2Y4N DLL 0.0000002302 0.56213 16.7048
52 3UC5 ATP 0.01158 0.4125 17.1975
53 4C2G ALA ALA ALA ALA 0.03694 0.40188 18.3857
54 2Y4O DLL 0.00000002934 0.62821 19.1874
55 3DHV DAL AMP 0.000000024 0.64656 22.8516
56 5OE4 3UK 0.00000000116 0.70366 24.3243
57 5N9X ATP 0.00000004771 0.63361 25.1418
58 5N9X 8QN 0.00000004445 0.62766 25.1418
59 5N9X THR 0.0002732 0.50744 25.1418
60 4GR5 APC 0.00000005844 0.67119 27.5547
61 4DG8 AMP 0.000000598 0.6145 27.9197
62 1AMU AMP 0.00000001512 0.68971 28.1022
63 4OXI GAP 0.00000003483 0.53577 28.1022
64 3E7W AMP 0.00001031 0.56305 28.7671
65 5MSD AMP 0.0000000005439 0.75771 29.7445
66 5MSD BEZ 0.0000000007542 0.72091 29.7445
67 1RY2 AMP 0.000000001327 0.53523 30.1095
68 3KXW 1ZZ 0.0000000433 0.56769 30.292
69 3CW9 AMP 0.0000000452 0.65854 31.746
70 3CW9 01A 0.003171 0.40638 31.746
71 5C5H 4YB 0.0000004114 0.53315 32.4503
72 1PG4 PRX 0.0000008251 0.45409 32.8467
73 1PG4 COA 0.0000008251 0.45409 32.8467
74 4R0M FA5 0.00000001975 0.57958 33.2117
75 5MST AMP 0.000000002312 0.7085 34.1241
76 5MST FUM 0.00000001427 0.6342 34.1241
77 5HM3 649 0.000001211 0.52984 35.5839
78 5EY9 5SV 0.0000009894 0.5532 35.7664
79 5X8G S0N 0.0000001598 0.59354 35.8763
80 5D6J ATP 0.000003353 0.46225 36.1314
81 3O84 HTJ 0.0000009694 0.55356 39.3382
82 4D57 ARG AMP 0.00000001834 0.55872 39.5985
83 1V25 ANP 0.00000002638 0.56054 41.22
84 1MDB AMP DBH 0.000000003196 0.69315 41.3729
85 4RLQ 3SK 0.00000005118 0.51219 41.6185
86 3C5E ATP 0.000001747 0.42376 41.7883
87 3NYQ MCA 0.0000009559 0.53761 42.3762
88 3NYQ AMP 0.000001075 0.53753 42.3762
89 4GXQ ATP 0.00000006545 0.62766 43.4783
90 5IE3 OXD 0.0000001372 0.56021 43.7743
91 5IE3 AMP 0.0000001372 0.56021 43.7743
92 4FUT ATP 0.0000002478 0.60954 43.9364
93 5BSR COA 0.0000001754 0.5996 49.4465
94 5BSR AMP 0.00000007108 0.59708 49.4465
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