Receptor
PDB id Resolution Class Description Source Keywords
5W8E 1.8 Å EC: 7.-.-.- THE STRUCTURE OF A COA-DEPENDENT ACYL-HOMOSERINE LACTONE SYN BJAI, WITH THE ADDUCT OF SAH AND IV-COA BRADYRHIZOBIUM JAPONICUM ACYL-HOMOSERINE LACTONE COENZYME A BJAI BIOSYNTHETIC PROT
Ref.: MOLECULAR BASIS FOR THE SUBSTRATE SPECIFICITY OF QU SIGNAL SYNTHASES. PROC. NATL. ACAD. SCI. V. 114 9092 2017 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:302;
Invalid;
none;
submit data
35.453 Cl [Cl-]
GOL A:303;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SXZ A:301;
Valid;
none;
submit data
468.527 C19 H28 N6 O6 S CC(C)...
ADE A:304;
Valid;
none;
submit data
135.127 C5 H5 N5 c1[nH...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5W8E 1.8 Å EC: 7.-.-.- THE STRUCTURE OF A COA-DEPENDENT ACYL-HOMOSERINE LACTONE SYN BJAI, WITH THE ADDUCT OF SAH AND IV-COA BRADYRHIZOBIUM JAPONICUM ACYL-HOMOSERINE LACTONE COENZYME A BJAI BIOSYNTHETIC PROT
Ref.: MOLECULAR BASIS FOR THE SUBSTRATE SPECIFICITY OF QU SIGNAL SYNTHASES. PROC. NATL. ACAD. SCI. V. 114 9092 2017 U.S.A.
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 311 families.
1 5W8A - A1S C26 H46 N7 O16 P3 S CC(C)CCSCC....
2 5W8G - SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 5W8C - MTA C11 H15 N5 O3 S CSC[C@@H]1....
4 5W8E - SXZ C19 H28 N6 O6 S CC(C)CC(=O....
5 5W8D - MTA C11 H15 N5 O3 S CSC[C@@H]1....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 5W8A - A1S C26 H46 N7 O16 P3 S CC(C)CCSCC....
2 5W8G - SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 5W8C - MTA C11 H15 N5 O3 S CSC[C@@H]1....
4 5W8E - SXZ C19 H28 N6 O6 S CC(C)CC(=O....
5 5W8D - MTA C11 H15 N5 O3 S CSC[C@@H]1....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 5W8A - A1S C26 H46 N7 O16 P3 S CC(C)CCSCC....
2 5W8G - SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 5W8C - MTA C11 H15 N5 O3 S CSC[C@@H]1....
4 5W8E - SXZ C19 H28 N6 O6 S CC(C)CC(=O....
5 5W8D - MTA C11 H15 N5 O3 S CSC[C@@H]1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SXZ; Similar ligands found: 160
No: Ligand ECFP6 Tc MDL keys Tc
1 SXZ 1 1
2 SAH 0.692308 0.916667
3 A7D 0.637363 0.851351
4 3DH 0.609195 0.824324
5 5X8 0.606383 0.888889
6 DSH 0.6 0.866667
7 DTA 0.574713 0.789474
8 S8M 0.563107 0.831169
9 MTA 0.550562 0.849315
10 TT8 0.543689 0.917808
11 SA8 0.514852 0.893333
12 5CD 0.511364 0.783784
13 S7M 0.504762 0.87013
14 K15 0.504587 0.883117
15 EEM 0.5 0.87013
16 62X 0.495413 0.909091
17 SFG 0.49505 0.875
18 ADN 0.494253 0.773333
19 RAB 0.494253 0.773333
20 XYA 0.494253 0.773333
21 0UM 0.486239 0.881579
22 LSS 0.486239 0.744444
23 5N5 0.483146 0.773333
24 TXA 0.482143 0.746988
25 A5A 0.481132 0.688889
26 G5A 0.480769 0.684783
27 SAI 0.480769 0.878378
28 EP4 0.478261 0.851351
29 A4D 0.477778 0.797297
30 SAM 0.47619 0.894737
31 6RE 0.474227 0.7625
32 M2T 0.473118 0.853333
33 DSZ 0.472727 0.703297
34 VMS 0.472222 0.711111
35 54H 0.472222 0.711111
36 A5D 0.471154 0.789474
37 NVA LMS 0.468468 0.717391
38 TSB 0.46789 0.681319
39 J7C 0.464646 0.772152
40 LEU LMS 0.464286 0.736264
41 LMS 0.463918 0.666667
42 AMP 0.463918 0.707317
43 A 0.463918 0.707317
44 9ZA 0.463636 0.75
45 9ZD 0.463636 0.75
46 SSA 0.462963 0.684783
47 SMM 0.462963 0.884615
48 HY8 0.46281 0.846154
49 GSU 0.460177 0.722222
50 GJV 0.46 0.753086
51 52H 0.458716 0.703297
52 5AL 0.457944 0.765432
53 AAT 0.457944 0.820513
54 CA0 0.456311 0.73494
55 MHZ 0.456311 0.804878
56 8LQ 0.454545 0.790123
57 OZP 0.454545 0.893333
58 53H 0.454545 0.703297
59 A3G 0.454545 0.802632
60 5CA 0.454545 0.684783
61 NEC 0.454545 0.75
62 KB1 0.452174 0.833333
63 KG4 0.451923 0.73494
64 5AS 0.45098 0.666667
65 36A 0.45082 0.835443
66 8QN 0.45045 0.765432
67 GEK 0.45045 0.905405
68 KH3 0.45 0.871795
69 45A 0.45 0.710843
70 ABM 0.45 0.710843
71 8LH 0.449541 0.768293
72 IOT 0.448 0.75
73 KAA 0.447368 0.698925
74 SON 0.446602 0.768293
75 NSS 0.446429 0.684783
76 HZ2 0.446281 0.846154
77 S4M 0.445545 0.8375
78 SRA 0.444444 0.694118
79 ME8 0.443478 0.819277
80 DAL AMP 0.441441 0.765432
81 MAO 0.441176 0.783133
82 A6D 0.438596 0.705882
83 A3T 0.438095 0.8
84 A2D 0.435644 0.710843
85 A3N 0.435644 0.766234
86 ZAS 0.434343 0.746835
87 PRX 0.433962 0.756098
88 AMO 0.433628 0.768293
89 8PZ 0.432203 0.684783
90 7MC 0.432 0.758621
91 F0P 0.432 0.893333
92 8LE 0.431193 0.780488
93 NB8 0.431034 0.741176
94 NVA 2AD 0.429907 0.831169
95 AHX 0.429825 0.72093
96 8X1 0.428571 0.680851
97 M33 0.428571 0.722892
98 AU1 0.428571 0.694118
99 ADX 0.428571 0.666667
100 BA3 0.427184 0.710843
101 A12 0.427184 0.72619
102 AP2 0.427184 0.72619
103 VRT 0.425926 0.842105
104 AOC 0.425743 0.776316
105 N5O 0.425743 0.789474
106 2VA 0.424528 0.826667
107 SRP 0.423423 0.768293
108 AP5 0.423077 0.710843
109 ADP 0.423077 0.710843
110 B4P 0.423077 0.710843
111 5AD 0.422222 0.75
112 GAP 0.422018 0.73494
113 4AD 0.421053 0.759036
114 PAJ 0.421053 0.77381
115 AR6 0.420561 0.731707
116 APR 0.420561 0.731707
117 YLP 0.419355 0.77907
118 AN2 0.419048 0.702381
119 AT4 0.419048 0.705882
120 ADP MG 0.419048 0.728395
121 A3S 0.419048 0.813333
122 PTJ 0.418803 0.783133
123 N5A 0.417476 0.786667
124 RBY 0.416667 0.746988
125 SAP 0.416667 0.697674
126 YSA 0.416667 0.684783
127 XAH 0.416667 0.735632
128 AGS 0.416667 0.697674
129 ADV 0.416667 0.746988
130 SO8 0.412844 0.815789
131 WSA 0.412698 0.692308
132 ATP 0.411215 0.710843
133 ACP 0.411215 0.714286
134 HEJ 0.411215 0.710843
135 50T 0.411215 0.682353
136 P5A 0.410256 0.709677
137 LAD 0.410256 0.77381
138 WAQ 0.410256 0.792683
139 J4G 0.410256 0.780488
140 TAT 0.409091 0.705882
141 T99 0.409091 0.705882
142 ANP 0.409091 0.694118
143 APC 0.407407 0.72619
144 5FA 0.407407 0.710843
145 AQP 0.407407 0.710843
146 9K8 0.40678 0.663158
147 7MD 0.406504 0.755814
148 ARG AMP 0.406504 0.727273
149 DLL 0.405172 0.743902
150 B1U 0.404959 0.616162
151 Y3J 0.404255 0.706667
152 AD9 0.40367 0.694118
153 ADP PO3 0.40367 0.728395
154 APC MG 0.40367 0.731707
155 ATP MG 0.40367 0.728395
156 4YB 0.403226 0.706522
157 TAD 0.403226 0.732558
158 OAD 0.401709 0.756098
159 N37 0.401575 0.853333
160 OOB 0.4 0.743902
Ligand no: 2; Ligand: ADE; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 ADE 1 1
2 PM6 0.5 0.742857
3 ES4 0.463415 0.685714
4 6AP 0.428571 0.9375
5 XQG 0.422222 0.648649
6 M02 0.411765 0.630435
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5W8E; Ligand: SXZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5w8e.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5W8E; Ligand: ADE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5w8e.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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