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Receptor
PDB id Resolution Class Description Source Keywords
6CC0 2.5 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF QSCR BOUND TO C12-HOMOSERINE LACTONE PSEUDOMONAS AERUGINOSA LUXR-TYPE AHL RECEPTOR PSEUDOMONAS AERUGINOSA QSCR TRANSCR
Ref.: MECHANISM OF AGONISM AND ANTAGONISM OF THE PSEUDOMO AERUGINOSA QUORUM SENSING REGULATOR QSCR WITH NON-N LIGANDS. MOL. MICROBIOL. V. 108 240 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EWM A:301;
B:301;
Valid;
Valid;
none;
none;
submit data
283.406 C16 H29 N O3 CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6CC0 2.5 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF QSCR BOUND TO C12-HOMOSERINE LACTONE PSEUDOMONAS AERUGINOSA LUXR-TYPE AHL RECEPTOR PSEUDOMONAS AERUGINOSA QSCR TRANSCR
Ref.: MECHANISM OF AGONISM AND ANTAGONISM OF THE PSEUDOMO AERUGINOSA QUORUM SENSING REGULATOR QSCR WITH NON-N LIGANDS. MOL. MICROBIOL. V. 108 240 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 6CC0 - EWM C16 H29 N O3 CCCCCCCCCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 6CC0 - EWM C16 H29 N O3 CCCCCCCCCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 6CC0 - EWM C16 H29 N O3 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: EWM; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 HL0 1 1
2 HTF 1 1
3 EWM 1 1
4 HL6 0.844444 0.97619
5 OHN 0.672727 0.913043
6 3M5 0.672727 0.913043
7 HL4 0.659574 0.904762
8 HT5 0.6 0.72
9 A9M 0.442308 0.625
10 140 0.407407 0.680851
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6CC0; Ligand: EWM; Similar sites found with APoc: 221
This union binding pocket(no: 1) in the query (biounit: 6cc0.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2VDF OCT None
2 5NNT DPV None
3 5HWV MBN None
4 5FPX GLY SER SER HIS HIS HIS HIS HIS None
5 3KV8 FAH None
6 4RT1 C2E None
7 1O5Q PYR 1.26582
8 1MEX RAC 1.40845
9 5VM6 9EG 1.45985
10 2YMZ LAT 1.53846
11 5KJW 53C 1.68776
12 1GPM CIT 1.68776
13 3ZF8 GDP 1.68776
14 6FA4 D1W 1.7341
15 5F6U 5VK 1.91083
16 6FOF LAT 2.04082
17 1F9V ADP 2.1097
18 2QHS OCA 2.1097
19 3GD9 GLC BGC BGC BGC 2.1097
20 1VJY 460 2.1097
21 3GUZ PAF 2.27273
22 2QHV OC9 2.38095
23 2ET1 GLV 2.48756
24 2OVW CBI 2.53165
25 1ZM1 BGC BGC BGC 2.53165
26 5NDB 8TW 2.53165
27 5J75 6GQ 2.53165
28 5KOX RFP 2.53165
29 4CQE CQE 2.53165
30 4RKX 3S9 2.53165
31 4XPQ FUL 2.53165
32 4H6B 10Y 2.5641
33 4H6B 10X 2.5641
34 5LDQ NAP 2.82486
35 1VRP ADP 2.95359
36 1M15 ADP 2.95359
37 1M15 ARG 2.95359
38 2Z3U CRR 2.95359
39 3G1Z AMP 2.95359
40 4NFN 2KC 2.95359
41 2VFT SOR 2.95359
42 6GNO XDI 2.96296
43 5L2R MLA 2.98013
44 4RF7 ARG 3.37553
45 4MOB ADP 3.37553
46 4BG4 ADP 3.37553
47 4YRI 4JH 3.37553
48 3JQ3 ADP 3.37553
49 3B6R ADP 3.37553
50 1U6R ADP 3.37553
51 3T4L ZEA 3.37553
52 5D9G GLU ASN LEU TYR PHE GLN 3.37553
53 5EJL C2E 3.37553
54 4USF 6UI 3.37553
55 5A1S FLC 3.37553
56 4FE2 AIR 3.37553
57 5TV6 PML 3.37553
58 4WVW SLT 3.47222
59 3B9Z CO2 3.60825
60 4H69 10Y 3.60825
61 3NV3 GAL NAG MAN 3.62319
62 3WUD GLC GAL 3.67647
63 3KFF XBT 3.7037
64 3KFF ZBT 3.7037
65 2YKL NLD 3.7037
66 2GC0 PAN 3.7234
67 3VV1 GAL FUC 3.75
68 3JU6 ANP 3.79747
69 1RYD GLC 3.79747
70 5CX6 CDP 3.79747
71 6CS8 F9Y 3.79747
72 1OJK GLC BGC 3.79747
73 1OJJ GLC GAL 3.79747
74 4CS4 AXZ 3.79747
75 4CS4 ANP 3.79747
76 1LSH PLD 3.79747
77 2WA4 069 3.79747
78 1DZK PRZ 3.82166
79 4RYV ZEA 3.87097
80 1WEI ADE 4
81 4YBN FAD 4.01786
82 2PNC CLU 4.21941
83 4WOE ADP 4.21941
84 1SDW IYT 4.21941
85 4FBL SPD 4.21941
86 4ZTD ALA GLY ALA GLY ALA 4.21941
87 5HCY 60D 4.21941
88 1HXD BTN 4.21941
89 4BTV RB3 4.21941
90 3E70 GDP 4.21941
91 5X8G S0N 4.21941
92 6AYR BIG 4.21941
93 4IAW LIZ 4.25532
94 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 4.25532
95 5OF1 SAL 4.28571
96 4IEN GDP 4.29448
97 3ESS 18N 4.34783
98 1WUB OTP 4.49438
99 6GR0 F8W 4.5977
100 2G30 ALA ALA PHE 4.64135
101 5YJS SAL 4.64135
102 2Z9I GLY ALA THR VAL 4.64135
103 5V1B 8UY 4.64135
104 4BPZ GLC BGC BGC 4.64135
105 2WEI VGG 4.64135
106 1W62 PYC 4.64135
107 3NZ1 3NY 4.64135
108 1ULE GLA GAL NAG 4.66667
109 3RZ3 U94 4.91803
110 2W9S TOP 4.96894
111 1GT4 UNA 5.03145
112 3CBC DBS 5.06329
113 5E5U 1PS 5.06329
114 5MRH Q9Z 5.06329
115 1UNB PN1 5.06329
116 1UNB AKG 5.06329
117 6GSZ BGC 5.06329
118 3FW4 CAQ 5.06329
119 1M5B BN1 5.06329
120 4M8D 23J 5.06329
121 2E9L PLM 5.06329
122 1ZY5 ANP 5.06329
123 5LX9 OLB 5.06329
124 4I9B 1KA 5.48523
125 1G51 AMP 5.48523
126 1OUK 084 5.48523
127 6DW2 HD4 5.48523
128 4YVN EBS 5.48523
129 4LOO SB4 5.48523
130 4B2Z P5S 5.48523
131 3M3E GAL A2G NPO 5.59006
132 3KYF 5GP 5GP 5.62771
133 1QKQ MAN 5.6338
134 5UGW GSH 5.71429
135 3QRC SCR 5.73248
136 1Y2F WAI 5.7554
137 5OCG 9R5 5.82011
138 3GD8 GOL 5.8296
139 1F5F DHT 5.85366
140 4WHZ 3NL 5.90717
141 4IA6 EIC 5.90717
142 4DE3 DN8 5.90717
143 5WL1 D3D 6.06061
144 5WL1 CUY 6.06061
145 1I7Q BEZ 6.21762
146 1QY1 PRZ 6.32184
147 5G48 1FL 6.32911
148 4K55 H6P 6.32911
149 2RDE C2E 6.32911
150 4KBA 1QM 6.32911
151 5W4W 9WG 6.32911
152 4ZH7 FUC GAL NAG GAL FUC 6.32911
153 1I1E DM2 6.32911
154 5GLT BGC GAL NAG GAL 6.33803
155 1H8S AIC 6.34921
156 4XMF HSM 6.52174
157 6DZN AE3 6.57277
158 3KYG 5GP 5GP 6.60793
159 2AG4 LP3 6.70732
160 2AG4 OLA 6.70732
161 1A78 TDG 6.71642
162 3ZJX BOG 6.75105
163 2CYC TYR 6.75105
164 5MJA 7O3 6.75105
165 2Y6Q I7T 6.75105
166 3PP0 03Q 6.75105
167 1KDK DHT 6.77966
168 3SAO DBH 6.875
169 5H9Q TD2 7.09677
170 5T96 79J 7.173
171 3H0L ADP 7.173
172 3IWD M2T 7.35294
173 1NKI PPF 7.40741
174 3ACL 3F1 7.43243
175 5F7Y GLC GAL NAG GAL FUC A2G 7.5
176 4FFG 0U8 7.52033
177 6EWZ APC 7.59494
178 6GWR FEW 7.59494
179 5KEW 6SB 7.63889
180 6C5F 7L9 7.69231
181 5Y4R C2E 7.82313
182 3WG3 A2G GAL NAG FUC 7.86517
183 1KGI T4A 7.87402
184 1U0A BGC BGC BGC BGC 7.94393
185 3EM0 CHD 7.97101
186 5H9Y BGC BGC BGC BGC 8.01688
187 3VRY B43 8.01688
188 4M52 FAD 8.01688
189 3E85 BSU 8.22785
190 3ZXE PGZ 8.27068
191 1GQG DCD 8.43882
192 5DYO FLU 8.49057
193 3TCT 3MI 8.66142
194 4M26 AKG 9.06593
195 5KR7 6X9 9.2827
196 1Y7P RIP 9.41704
197 3P2H MTA 9.95025
198 5NLD LBT 10.0719
199 5HV7 RBL 10.1266
200 4TW7 37K 10.1562
201 5H2U 1N1 10.5485
202 4JX1 CAH 10.5485
203 5IXG OTP 10.6509
204 2XVD AS6 10.9705
205 1C9H RAP 11.215
206 5VC5 96M 11.3924
207 4OHU NAD 11.3924
208 4OHU 2TK 11.3924
209 1ZGS XMM 12.2363
210 4YLZ LAT NAG GAL 12.4183
211 4O9S 2RY 12.5581
212 1MJJ HAL 13.2159
213 3CQL NDG 14.7679
214 3KO0 TFP 14.8515
215 4S1D 41M 16.8182
216 4WGF HX2 17.561
217 5U0L 8YP 18.1435
218 1MFI FHC 18.4211
219 3L5R 47X 18.8525
220 3QSB 743 21.519
221 4J36 1HR 25.7384
Pocket No.: 2; Query (leader) PDB : 6CC0; Ligand: EWM; Similar sites found with APoc: 47
This union binding pocket(no: 2) in the query (biounit: 6cc0.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 5DQY BEZ None
2 5I8T LAC 1.11732
3 5KBE IPH 1.74672
4 2B4B B33 2.33918
5 1SBR VIB 2.5
6 4QMN DB8 2.53165
7 6AZQ C5J 2.67176
8 4QXB OGA 2.95359
9 4OJ8 AKG 2.95359
10 3WV6 GAL BGC 2.95359
11 5IFK HPA 2.95359
12 1ZPD CIT 2.95359
13 5TZO 7V7 3.19149
14 4TWP AXI 3.37553
15 4RGA 3PV 3.37553
16 3G5D 1N1 3.37553
17 3N9O OGA 3.37553
18 4F8L AES 3.44828
19 5DG2 GAL GLC 3.7037
20 4HAP CBI 4.21941
21 5IXH OTP 4.96894
22 2EAE FUC 5.06329
23 1I0B PEL 5.06329
24 2EAE FUL 5.06329
25 5FQK 6NT 5.48523
26 2XDQ MGX 5.90717
27 4M3P HCS 5.90717
28 1NW4 IMH 6.32911
29 4UOZ GLA 6.32911
30 2G50 PYR 6.32911
31 2GJ5 VD3 6.79012
32 3ZUY TCH 7.173
33 1TT8 PHB 7.31707
34 3MTX PGT 7.94702
35 2PFC PLM 8.19672
36 6GH9 MIX 8.43882
37 3ECN IBM 8.43882
38 1ODJ GMP 8.51064
39 1WW5 SGA BGC 8.75
40 5NKB 8ZT 8.86076
41 3G08 FEE 9.70464
42 5CLO NS8 10.1695
43 4P5Z Q7M 10.5485
44 3DLG GWE 10.5485
45 5LXT GTP 10.5485
46 5CIC 51R 10.9705
47 2D6M LBT 11.9497
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