Receptor
PDB id Resolution Class Description Source Keywords
6W3O 1.42 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF LIGAND-BINDING DOMAIN OF CAMPYLOBACTER CHEMORECEPTOR TLP3 IN COMPLEX WITH 4-METHYLISOLEUCINE CAMPYLOBACTER JEJUNI BACTERIAL CHEMOTAXIS CHEMORECEPTOR DOUBLE CACHE LIGAND BIDOMAIN SIGNALING PROTEIN
Ref.: STRUCTURE-ACTIVITY RELATIONSHIP STUDY REVEALS THE M BASIS FOR SPECIFIC SENSING OF HYDROPHOBIC AMINO ACI THECAMPYLOBACTER JEJUNICHEMORECEPTOR TLP3. BIOMOLECULES V. 10 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:305;
A:304;
A:303;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
22.99 Na [Na+]
SKG A:301;
B:301;
Valid;
Valid;
none;
none;
Kd = 324 uM
145.199 C7 H15 N O2 C[C@H...
SO4 A:302;
B:302;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
CL B:303;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6W3T 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF LIGAND-BINDING DOMAIN OF CAMPYLOBACTER CHEMORECEPTOR TLP3 IN COMPLEX WITH L-NORVALINE CAMPYLOBACTER JEJUNI BACTERIAL CHEMOTAXIS CHEMORECEPTOR DOUBLE CACHE LIGAND BIDOMAIN SIGNALING PROTEIN
Ref.: STRUCTURE-ACTIVITY RELATIONSHIP STUDY REVEALS THE M BASIS FOR SPECIFIC SENSING OF HYDROPHOBIC AMINO ACI THECAMPYLOBACTER JEJUNICHEMORECEPTOR TLP3. BIOMOLECULES V. 10 2020
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6W3P Kd = 294 uM SKJ C7 H15 N O2 CCC[C@@H](....
2 6W3R Kd = 484 uM I2M C7 H15 N O2 CCC(C)(C)[....
3 6W3O Kd = 324 uM SKG C7 H15 N O2 C[C@H]([C@....
4 6W3T Kd = 168 uM NVA C5 H11 N O2 CCC[C@@H](....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6W3P Kd = 294 uM SKJ C7 H15 N O2 CCC[C@@H](....
2 6W3R Kd = 484 uM I2M C7 H15 N O2 CCC(C)(C)[....
3 6W3O Kd = 324 uM SKG C7 H15 N O2 C[C@H]([C@....
4 6W3T Kd = 168 uM NVA C5 H11 N O2 CCC[C@@H](....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6W3P Kd = 294 uM SKJ C7 H15 N O2 CCC[C@@H](....
2 6W3R Kd = 484 uM I2M C7 H15 N O2 CCC(C)(C)[....
3 6W3O Kd = 324 uM SKG C7 H15 N O2 C[C@H]([C@....
4 6W3T Kd = 168 uM NVA C5 H11 N O2 CCC[C@@H](....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SKG; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 SKG 1 1
2 VAL 0.666667 0.944444
3 ALO 0.565217 0.681818
4 THR 0.565217 0.681818
5 DAL 0.52381 0.833333
6 ALA 0.52381 0.833333
7 ILE 0.5 0.695652
8 SKJ 0.419355 0.64
9 ABA 0.4 0.652174
10 DBB 0.4 0.652174
11 AKB 0.4 0.727273
Similar Ligands (3D)
Ligand no: 1; Ligand: SKG; Similar ligands found: 266
No: Ligand Similarity coefficient
1 SRT 0.9830
2 TLA 0.9711
3 ASP 0.9618
4 COI 0.9502
5 CRN 0.9502
6 TAR 0.9501
7 ASN 0.9491
8 LMR 0.9478
9 LEU 0.9474
10 MLT 0.9444
11 TEO 0.9444
12 OAA 0.9408
13 JYD 0.9389
14 AKG 0.9384
15 AL0 0.9353
16 HL5 0.9350
17 URQ 0.9298
18 PEP 0.9291
19 PPR 0.9281
20 Z6J 0.9273
21 MET 0.9272
22 SIN 0.9267
23 TAG 0.9266
24 QDK 0.9264
25 FOC 0.9256
26 QFH 0.9241
27 MRY 0.9235
28 SPV 0.9229
29 3SL 0.9218
30 ITN 0.9216
31 ONL 0.9214
32 EHM 0.9211
33 0MK 0.9202
34 ORN 0.9202
35 GLU 0.9185
36 DAB 0.9167
37 GGL 0.9161
38 XM0 0.9155
39 BAM 0.9154
40 NLE 0.9152
41 ROR 0.9151
42 BEN 0.9148
43 I2M 0.9134
44 MAE 0.9129
45 2FT 0.9127
46 UGC 0.9120
47 URP 0.9119
48 OAF 0.9115
49 RBL 0.9109
50 GLN 0.9107
51 IOM 0.9105
52 2CO 0.9104
53 9X7 0.9102
54 PSJ 0.9101
55 2AS 0.9097
56 9X6 0.9097
57 FUF 0.9097
58 HDA 0.9096
59 KIV 0.9091
60 0V5 0.9091
61 PEQ 0.9091
62 HSE 0.9090
63 PZA 0.9078
64 41K 0.9072
65 BE2 0.9066
66 IPM 0.9064
67 MLE 0.9064
68 MD0 0.9063
69 NCA 0.9063
70 SAL 0.9061
71 AC5 0.9060
72 CIZ 0.9059
73 NXA 0.9057
74 M58 0.9057
75 23B 0.9040
76 HCS 0.9038
77 GUA 0.9037
78 XYL 0.9032
79 RB5 0.9032
80 RB0 0.9032
81 FUM 0.9029
82 PEZ 0.9026
83 9J3 0.9025
84 ZGL 0.9024
85 HZP 0.9019
86 2RH 0.9016
87 RIP 0.9014
88 N8P 0.9011
89 XLS 0.9008
90 R67 0.9006
91 NMG 0.9004
92 98J 0.9003
93 ACH 0.9001
94 6M4 0.8995
95 149 0.8989
96 IF7 0.8981
97 SF6 0.8981
98 3PG 0.8981
99 5NU 0.8979
100 PGA 0.8978
101 DAS 0.8978
102 IFL 0.8971
103 LPK 0.8970
104 3BU 0.8963
105 K6H 0.8963
106 RAT 0.8958
107 DGJ 0.8957
108 8EZ 0.8943
109 NVA 0.8942
110 8EW 0.8941
111 51F 0.8941
112 XYS 0.8938
113 THE 0.8936
114 GAL 0.8933
115 1PT 0.8931
116 KPL 0.8930
117 HIO 0.8927
118 6JN 0.8924
119 DMV 0.8924
120 SVJ 0.8922
121 HYP 0.8919
122 MUC 0.8917
123 Q07 0.8917
124 5FX 0.8916
125 SVD 0.8916
126 F05 0.8915
127 HMH 0.8915
128 2PG 0.8914
129 DCL 0.8909
130 YCP 0.8908
131 AMC 0.8907
132 XUL 0.8906
133 DXX 0.8903
134 PAF 0.8900
135 XSP 0.8895
136 ARB 0.8892
137 S2G 0.8892
138 GLC 0.8888
139 GLA 0.8886
140 DLY 0.8883
141 7A8 0.8874
142 FCA 0.8872
143 S0H 0.8869
144 AHR 0.8869
145 UY7 0.8868
146 WTZ 0.8867
147 7VD 0.8865
148 DTU 0.8864
149 GAF 0.8860
150 ASC 0.8855
151 DGL 0.8849
152 AOS 0.8847
153 PIS 0.8846
154 2FG 0.8845
155 SEP 0.8842
156 RMN 0.8840
157 HX2 0.8839
158 OEM 0.8838
159 1SA 0.8836
160 7N0 0.8834
161 SOR 0.8831
162 IXW 0.8826
163 4XR 0.8826
164 FSG 0.8825
165 FPY 0.8812
166 FCB 0.8810
167 MSE 0.8809
168 VAH 0.8804
169 40E 0.8803
170 4JU 0.8803
171 TZL 0.8801
172 PPV 0.8798
173 FUL 0.8796
174 RNS 0.8794
175 RUU 0.8793
176 ZBT 0.8787
177 X6X 0.8783
178 XYP 0.8781
179 DTL 0.8780
180 HIS 0.8779
181 ADA 0.8776
182 FDK 0.8773
183 13P 0.8773
184 RNT 0.8764
185 UYA 0.8759
186 HY3 0.8758
187 FCN 0.8755
188 MED 0.8754
189 SEJ 0.8753
190 CP 0.8747
191 ZXD 0.8747
192 2H5 0.8740
193 L3Q 0.8737
194 YIO 0.8737
195 DMJ 0.8733
196 HDL 0.8733
197 TFB 0.8733
198 MFU 0.8730
199 TNE 0.8729
200 VNJ 0.8722
201 SDD 0.8719
202 DYT 0.8718
203 H95 0.8715
204 CMS 0.8715
205 OSE 0.8714
206 DHI 0.8713
207 ABE 0.8711
208 FPK 0.8711
209 KOJ 0.8710
210 ARW 0.8702
211 53C 0.8702
212 SKM 0.8699
213 PAE 0.8696
214 IFM 0.8695
215 RAM 0.8693
216 XXR 0.8692
217 PAH 0.8692
218 NK2 0.8692
219 LLQ 0.8690
220 1SP 0.8683
221 FUC 0.8679
222 R1X 0.8674
223 R2B 0.8674
224 MAN 0.8672
225 MAK 0.8670
226 SC2 0.8666
227 LER 0.8665
228 FUB 0.8665
229 GRO 0.8663
230 RM4 0.8663
231 LRH 0.8661
232 AUD 0.8660
233 RIB 0.8660
234 SOE 0.8658
235 24B 0.8657
236 GYE 0.8657
237 HPA 0.8655
238 1P3 0.8655
239 9TY 0.8654
240 DIG 0.8649
241 2PN 0.8646
242 SAT 0.8631
243 LFR 0.8629
244 GCO 0.8628
245 FA1 0.8620
246 1GN 0.8612
247 DEN 0.8611
248 TB6 0.8611
249 7HP 0.8584
250 BGC 0.8580
251 SER 0.8580
252 2KT 0.8580
253 3SY 0.8577
254 64K 0.8577
255 5AC 0.8576
256 SVN 0.8569
257 M44 0.8568
258 JZ3 0.8568
259 6M9 0.8565
260 DHS 0.8561
261 7UC 0.8559
262 911 0.8556
263 CYS 0.8536
264 ECE 0.8528
265 JZ1 0.8528
266 FEH 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6W3T; Ligand: NVA; 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: 6w3t.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6W3T; Ligand: NVA; 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: 6w3t.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6W3T; Ligand: NVA; 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: 6w3t.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6W3T; Ligand: NVA; 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: 6w3t.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback