-->
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 (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: 76
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 5CA 0.529412 0.897727
10 8X1 0.529412 0.868132
11 TSB 0.529412 0.918605
12 YSA 0.52381 0.94186
13 54H 0.521008 0.908046
14 VMS 0.521008 0.908046
15 LSS 0.520661 0.877778
16 KAA 0.520325 0.868132
17 NSS 0.508197 0.897727
18 P5A 0.508065 0.858696
19 4YB 0.507692 0.898876
20 5AS 0.504425 0.876405
21 NVA LMS 0.504065 0.868132
22 LEU LMS 0.5 0.868132
23 WSA 0.492537 0.930233
24 8PZ 0.492188 0.91954
25 8Q2 0.488889 0.910112
26 LMS 0.477477 0.928571
27 649 0.459854 0.9
28 AOC 0.443478 0.689655
29 ADX 0.433333 0.883721
30 ABM 0.42735 0.75
31 A 0.426087 0.767442
32 AMP 0.426087 0.767442
33 SON 0.425 0.764045
34 CA0 0.421488 0.772727
35 TAD 0.42029 0.808989
36 BA3 0.420168 0.790698
37 AP5 0.416667 0.790698
38 B4P 0.416667 0.790698
39 A2D 0.415254 0.790698
40 B5Y 0.414815 0.795455
41 DLL 0.412214 0.802326
42 MAP 0.410853 0.755556
43 SRA 0.410256 0.813953
44 AU1 0.409836 0.772727
45 M33 0.409836 0.761364
46 3UK 0.409091 0.793103
47 AP2 0.408333 0.744444
48 A12 0.408333 0.744444
49 9SN 0.407407 0.758242
50 ATP 0.406504 0.770115
51 HEJ 0.406504 0.770115
52 5X8 0.406504 0.681818
53 SRP 0.40625 0.764045
54 B5V 0.406015 0.804598
55 WAQ 0.406015 0.747253
56 ADP 0.404959 0.770115
57 GAP 0.404762 0.752809
58 PAJ 0.40458 0.731183
59 AMO 0.40458 0.764045
60 YAP 0.404412 0.795455
61 APC 0.403226 0.744444
62 AQP 0.403226 0.770115
63 5FA 0.403226 0.770115
64 AR6 0.403226 0.770115
65 APR 0.403226 0.770115
66 NB8 0.402985 0.758242
67 9K8 0.402985 0.789474
68 AT4 0.401639 0.804598
69 AN2 0.401639 0.781609
70 5AL 0.401575 0.781609
71 AHX 0.401515 0.758242
72 ADP PO3 0.4 0.767442
73 ADV 0.4 0.744444
74 RBY 0.4 0.744444
75 AGS 0.4 0.816092
76 SAP 0.4 0.816092
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: 152
This union binding pocket(no: 1) in the query (biounit: 2d1s.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 5C9P FUC 1.31234
2 3O2K QRP 1.47679
3 5YJS SAL 1.79487
4 6AR9 3L4 1.83824
5 6E1Q CFA 2.0073
6 1WDI CIT 2.02899
7 5I34 IMP 2.04082
8 2RDG NDG FUC SIA GAL 2.04082
9 1H5R THM 2.04778
10 1G51 AMP 2.18978
11 4EPL JAI 2.18978
12 4E3Q PMP 2.32558
13 2VDF OCT 2.37154
14 4EPM AMP 2.37226
15 1FDJ 13P 2.47934
16 3QPB R1P 2.48227
17 1W0O SIA 2.55474
18 4XFR CIT 2.57611
19 1WLJ U5P 2.6455
20 1GPM AMP 2.66667
21 1J71 THR ILE THR SER 2.69461
22 4WCX MET 2.70833
23 2JAC GSH 2.72727
24 2G7C GLA GAL NAG 2.7451
25 5W5R PYR 2.87081
26 2BNF UTP 2.90456
27 4B2G V1N 2.91971
28 5CB8 ADX 3.04569
29 5DEX GLY 3.08219
30 5FPE 3TR 3.10078
31 2J0W ASP 3.11804
32 4B5W PYR 3.125
33 1A0J BEN 3.13901
34 4A59 AMP 3.28467
35 1S8G DAO 3.30579
36 4Z7X 3CX 3.36134
37 6EGU 43Y 3.38983
38 3R75 PYR 3.46715
39 4D52 GXL 3.49206
40 4D52 GIV 3.49206
41 4D4U FUC GAL NAG 3.49206
42 5KJW 53C 3.51288
43 3O5N BR0 3.57143
44 5LV1 78T 3.57143
45 1SZ2 BGC 3.61446
46 3QVL 5HY 3.67347
47 3R51 MMA 3.75
48 2NNJ 225 3.78151
49 4NAE 1GP 4
50 5EYY MDM 4.08163
51 1UAY ADN 4.13223
52 2WE0 UMP 4.1958
53 5KOD AMP 4.19708
54 2BMB PMM 4.22018
55 1YXM ADE 4.29043
56 1UKG MMA 4.36508
57 2PHX MAN MAN 4.36508
58 1Q8Q MAN MMA 4.36508
59 1Q8S MAN MMA 4.36508
60 2GND MAN MMA 4.36508
61 2GMP NAG MAN 4.36508
62 3ACC 5GP 4.41989
63 2P39 SCR 4.51613
64 3HP8 SUC 4.54545
65 2BQP GLC 4.70085
66 1GVF PGH 4.8951
67 2W68 SIA GAL BGC 5.12821
68 1T3D CYS 5.19031
69 3GD8 GOL 5.38117
70 1H5S TMP 5.46075
71 5X7Q GLC GLC 5.65693
72 5LQ8 GB 5.67376
73 1V2A GTS 5.71429
74 4IAW LIZ 5.85106
75 3KO0 TFP 5.94059
76 5NC9 8SZ 6.07287
77 1NME 159 6.52174
78 1OUW MLT 6.57895
79 1ELI PYC 6.6838
80 5O2J 2PO 6.95971
81 5ZI9 FLC 7.30769
82 4NON GDP 7.30769
83 3IWD M2T 7.35294
84 3N9R TD3 7.49186
85 2PKA BEN 7.5
86 3IVV ASP GLU VAL THR SER THR THR SER SER SER 7.58621
87 2JK0 ASP 8.30769
88 3CM2 X23 8.46154
89 5M6N 7H9 8.47458
90 1QDS PGA 8.76494
91 4OKE AMP 8.92857
92 1LK7 DER 9.17031
93 2J5V RGP 9.26431
94 2P0D I3P 9.30233
95 1WOQ BGC 9.73783
96 4JEJ 1GP 10.2459
97 5JVB 2PO 10.3571
98 4DDY DN6 10.6464
99 1MQ0 BRD 10.7143
100 1LES GLC FRU 13.4615
101 1LOB MMA 13.4615
102 6FX2 FUC C4W NAG BMA MAN NAG GAL 13.9535
103 4YMZ 13P 14.741
104 1VKF CIT 16.4894
105 3UC5 ATP 17.1975
106 1P19 IMP 17.6471
107 4C2G ALA ALA ALA ALA 18.3857
108 2Y4O DLL 19.1874
109 3DHV DAL AMP 22.8516
110 5OE4 3UK 24.3243
111 5N9X 8QN 25.1418
112 5N9X ATP 25.1418
113 5N9X THR 25.1418
114 4GR5 APC 27.5547
115 4DG8 AMP 27.9197
116 1AMU AMP 28.1022
117 4OXI GAP 28.1022
118 3E7W AMP 28.7671
119 5MSD BEZ 29.7445
120 5MSD AMP 29.7445
121 1RY2 AMP 30.1095
122 3KXW 1ZZ 30.292
123 3CW9 AMP 31.746
124 3CW9 01A 31.746
125 5C5H 4YB 32.4503
126 1PG4 COA 32.8467
127 1PG4 PRX 32.8467
128 4R0M FA5 33.2117
129 5MST AMP 34.1241
130 5MST FUM 34.1241
131 5HM3 649 35.5839
132 5EY9 5SV 35.7664
133 5X8G S0N 35.8763
134 5D6J ATP 36.1314
135 5N81 8Q2 38.1733
136 5WM2 SAL 38.8686
137 5WM2 AMP 38.8686
138 3O84 HTJ 39.3382
139 2V7B BEZ 39.5085
140 4D57 ARG AMP 39.5985
141 1V25 ANP 41.22
142 1MDB AMP DBH 41.3729
143 4RLQ 3SK 41.6185
144 3C5E ATP 41.7883
145 3NYQ MCA 42.3762
146 3NYQ AMP 42.3762
147 4GXQ ATP 43.4783
148 5IE3 OXD 43.7743
149 5IE3 AMP 43.7743
150 4FUT ATP 43.9364
151 5BSR COA 49.4465
152 5BSR AMP 49.4465
APoc FAQ
Feedback