Receptor
PDB id Resolution Class Description Source Keywords
6CGZ 1.8 Å EC: 3.-.-.- STRUCTURE OF THE QUORUM QUENCHING LACTONASE FROM ALICYCLOBAC ACIDOTERRESTRIS BOUND TO C6-AHL ALICYCLOBACILLUS ACIDOTERRESTRIS (STRA49025 / DSM 3922 / CIP 106132 / NCIMB 13137 / GD3B) LACTONASE ACYL HOMOSERINE LACTONE HYDROLASE HYDROLASE
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF AAL, QUENCHING LACTONASE WITH UNUSUAL KINETIC PROPERTIES SCI REP V. 8 11262 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:304;
B:303;
B:304;
A:303;
A:305;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
PG4 A:308;
C:305;
A:309;
B:306;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
GOL C:303;
A:306;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
CO B:301;
C:301;
A:301;
B:302;
C:302;
A:302;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
58.933 Co [Co+2...
HL6 C:304;
B:305;
A:307;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
199.247 C10 H17 N O3 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6CGZ 1.8 Å EC: 3.-.-.- STRUCTURE OF THE QUORUM QUENCHING LACTONASE FROM ALICYCLOBAC ACIDOTERRESTRIS BOUND TO C6-AHL ALICYCLOBACILLUS ACIDOTERRESTRIS (STRA49025 / DSM 3922 / CIP 106132 / NCIMB 13137 / GD3B) LACTONASE ACYL HOMOSERINE LACTONE HYDROLASE HYDROLASE
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF AAL, QUENCHING LACTONASE WITH UNUSUAL KINETIC PROPERTIES SCI REP V. 8 11262 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 6CGZ - HL6 C10 H17 N O3 CCCCCC(=O)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 6N9R - OHN C16 H27 N O4 CCCCCCCCCC....
2 6N9Q - HL4 C8 H13 N O3 CCCC(=O)N[....
3 6CGZ - HL6 C10 H17 N O3 CCCCCC(=O)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 6N9R - OHN C16 H27 N O4 CCCCCCCCCC....
2 6N9Q - HL4 C8 H13 N O3 CCCC(=O)N[....
3 6CGZ - HL6 C10 H17 N O3 CCCCCC(=O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HL6; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 HL6 1 1
2 EWM 0.844444 0.97619
3 HTF 0.844444 0.97619
4 HL0 0.844444 0.97619
5 HL4 0.704545 0.926829
6 LAE 0.653846 0.911111
7 OHN 0.589286 0.891304
8 K4G 0.589286 0.891304
9 3M5 0.589286 0.891304
10 HT5 0.448276 0.777778
Similar Ligands (3D)
Ligand no: 1; Ligand: HL6; Similar ligands found: 270
No: Ligand Similarity coefficient
1 27K 0.9548
2 8YH 0.9514
3 3GZ 0.9423
4 BSA 0.9331
5 HNM 0.9314
6 L15 0.9285
7 GOE 0.9272
8 JON 0.9250
9 SNV 0.9242
10 5PV 0.9237
11 KLS 0.9197
12 0XR 0.9189
13 5TT 0.9175
14 36M 0.9173
15 ZE7 0.9118
16 GB5 0.9105
17 3H2 0.9100
18 S0A 0.9085
19 1N5 0.9084
20 381 0.9074
21 PBN 0.9073
22 8CC 0.9072
23 NBB 0.9066
24 REG 0.9056
25 I58 0.9048
26 IBP 0.9048
27 N9M 0.9041
28 EQA 0.9033
29 3S9 0.9028
30 S0B 0.9024
31 OJD 0.9020
32 SAZ 0.9018
33 SX2 0.9005
34 NOT 0.8995
35 SB7 0.8994
36 F63 0.8990
37 P1J 0.8989
38 D53 0.8986
39 5C1 0.8984
40 TBJ 0.8981
41 JOT 0.8977
42 3N0 0.8970
43 J1K 0.8961
44 1Q1 0.8960
45 M4N 0.8958
46 5LI 0.8951
47 3CX 0.8946
48 6N4 0.8942
49 IJ6 0.8937
50 C6L 0.8931
51 GHQ 0.8929
52 D8Q 0.8929
53 0V7 0.8924
54 S8P 0.8921
55 1Q2 0.8921
56 A6Z 0.8919
57 G14 0.8916
58 4BX 0.8913
59 0QA 0.8907
60 BSU 0.8905
61 RDV 0.8902
62 JF5 0.8898
63 IJ4 0.8897
64 C9M 0.8896
65 RAY 0.8894
66 JKK 0.8884
67 PQS 0.8882
68 IJ1 0.8880
69 N18 0.8879
70 EYJ 0.8876
71 D2G 0.8875
72 NK5 0.8874
73 GT4 0.8864
74 GLY GLY GLY 0.8864
75 WA2 0.8862
76 PZX 0.8861
77 B41 0.8854
78 ZEA 0.8851
79 D3G 0.8851
80 3D3 0.8848
81 JMG 0.8846
82 ALY 0.8845
83 TB8 0.8842
84 D1G 0.8841
85 DKA 0.8840
86 XI7 0.8840
87 KPV 0.8839
88 IC9 0.8837
89 0V8 0.8834
90 MLZ 0.8834
91 WA1 0.8834
92 XRS 0.8825
93 SWX 0.8822
94 HRG 0.8821
95 7KE 0.8821
96 EGV 0.8818
97 JP5 0.8817
98 GNW 0.8817
99 F18 0.8813
100 U13 0.8809
101 KYN 0.8808
102 TPM 0.8808
103 NMM 0.8807
104 6FG 0.8807
105 HJ1 0.8804
106 JPQ 0.8801
107 D1Y 0.8800
108 KLE 0.8799
109 PQM 0.8799
110 1PS 0.8798
111 BZM 0.8797
112 0NX 0.8797
113 A7Q 0.8793
114 HDI 0.8786
115 3C5 0.8784
116 3XH 0.8784
117 AWE 0.8782
118 GGG 0.8779
119 HPK 0.8779
120 7HV 0.8778
121 NFZ 0.8777
122 JXQ 0.8776
123 ARG 0.8775
124 YE6 0.8774
125 5F8 0.8772
126 1HR 0.8771
127 6C8 0.8770
128 MFY 0.8766
129 6C4 0.8766
130 FF2 0.8766
131 F4K 0.8764
132 2QC 0.8763
133 FHV 0.8761
134 2FX 0.8758
135 SB9 0.8757
136 BVS 0.8754
137 A7K 0.8753
138 ZYC 0.8751
139 E9S 0.8750
140 1A5 0.8750
141 RA7 0.8749
142 6Q3 0.8746
143 A98 0.8745
144 U4G 0.8745
145 N9J 0.8744
146 P7V 0.8742
147 PUE 0.8742
148 RKN 0.8740
149 NAL 0.8736
150 LPA 0.8736
151 PQV 0.8735
152 KW7 0.8730
153 DAR 0.8730
154 JP8 0.8730
155 2P3 0.8726
156 OCA 0.8725
157 2JX 0.8724
158 HLP 0.8723
159 2J3 0.8723
160 ALE 0.8723
161 S0D 0.8723
162 80G 0.8722
163 I2E 0.8722
164 6L6 0.8719
165 795 0.8719
166 HPX 0.8717
167 D26 0.8714
168 BDI 0.8713
169 DTB 0.8713
170 HSA 0.8713
171 LVD 0.8710
172 SYD 0.8709
173 HS6 0.8709
174 GGB 0.8707
175 LZ5 0.8707
176 OLU 0.8699
177 AVA 0.8698
178 4FP 0.8695
179 VFJ 0.8695
180 XOG 0.8691
181 4CF 0.8691
182 5TO 0.8689
183 GB4 0.8687
184 HAR 0.8685
185 9NB 0.8680
186 JAH 0.8677
187 3VQ 0.8675
188 KAP 0.8674
189 S7G 0.8674
190 11X 0.8673
191 0ON 0.8670
192 S7S 0.8669
193 EQW 0.8669
194 PA5 0.8662
195 492 0.8660
196 4AU 0.8658
197 N8C 0.8658
198 AUV 0.8655
199 1KN 0.8655
200 ZZA 0.8649
201 68B 0.8648
202 MKN 0.8647
203 6MW 0.8647
204 4YZ 0.8646
205 848 0.8645
206 5H6 0.8642
207 E9P 0.8641
208 8AC 0.8640
209 6P3 0.8639
210 YOF 0.8639
211 D25 0.8636
212 7PS 0.8633
213 BTN 0.8632
214 QUB 0.8631
215 4ZD 0.8631
216 EEK 0.8631
217 397 0.8631
218 DTY 0.8631
219 W1G 0.8631
220 5FL 0.8630
221 API 0.8626
222 ZIP 0.8624
223 0OM 0.8616
224 5NR 0.8616
225 GXG 0.8616
226 N7I 0.8616
227 ASF 0.8616
228 1XS 0.8615
229 536 0.8613
230 J2P 0.8612
231 47V 0.8609
232 H35 0.8609
233 PAU 0.8608
234 KNA 0.8605
235 SOJ 0.8605
236 9AG 0.8603
237 ODK 0.8600
238 613 0.8597
239 JFS 0.8596
240 531 0.8593
241 Q86 0.8593
242 S8D 0.8592
243 90G 0.8592
244 Y3L 0.8589
245 6C9 0.8589
246 DAH 0.8587
247 6FR 0.8585
248 KWV 0.8583
249 DVK 0.8580
250 DDW 0.8576
251 GJG 0.8575
252 M5B 0.8574
253 1EB 0.8572
254 3IB 0.8571
255 HC4 0.8570
256 A9B 0.8570
257 EMF 0.8563
258 6C5 0.8558
259 4JK 0.8556
260 58X 0.8555
261 TYR 0.8553
262 LR2 0.8550
263 PHE ALA 0.8549
264 G30 0.8549
265 19N 0.8548
266 GO2 0.8544
267 GO8 0.8537
268 0LO 0.8533
269 F6R 0.8518
270 XCG 0.8512
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6CGZ; Ligand: HL6; 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: 6cgz.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6CGZ; Ligand: HL6; 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: 6cgz.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6CGZ; Ligand: HL6; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6cgz.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6CGZ; Ligand: HL6; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6cgz.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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