Receptor
PDB id Resolution Class Description Source Keywords
6W3P 1.38 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF LIGAND-BINDING DOMAIN OF CAMPYLOBACTER CHEMORECEPTOR TLP3 IN COMPLEX WITH BETA-METHYLNORLEUCINE 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
SKJ A:301;
B:301;
Valid;
Valid;
none;
none;
Kd = 294 uM
145.199 C7 H15 N O2 CCC[C...
CL B:304;
A:304;
A:303;
B:305;
B:303;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
SO4 A:302;
B:302;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
NA A:306;
A:307;
Part of Protein;
Invalid;
none;
none;
submit data
22.99 Na [Na+]
GOL A:305;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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: SKJ; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 SKJ 1 1
2 MD0 0.612903 0.724138
3 ILE 0.607143 0.913043
4 NVA 0.5 0.84
5 VAL 0.464286 0.666667
6 VAH 0.451613 0.655172
7 SKG 0.419355 0.64
8 ABA 0.413793 0.72
9 DBB 0.413793 0.72
10 ALA 0.407407 0.652174
11 DAL 0.407407 0.652174
12 NLE 0.4 0.846154
Similar Ligands (3D)
Ligand no: 1; Ligand: SKJ; Similar ligands found: 198
No: Ligand Similarity coefficient
1 ORN 0.9540
2 LYS 0.9509
3 MET 0.9499
4 TAR 0.9460
5 IXW 0.9431
6 ONH 0.9423
7 CUW 0.9405
8 KMT 0.9401
9 9J3 0.9380
10 Q07 0.9373
11 AKG 0.9363
12 AG2 0.9340
13 2AS 0.9335
14 THE 0.9310
15 XLS 0.9305
16 MEV 0.9287
17 TLA 0.9278
18 AL0 0.9255
19 GLU 0.9254
20 7C3 0.9237
21 HL5 0.9232
22 1CO 0.9227
23 GLN 0.9217
24 I2M 0.9215
25 MSE 0.9215
26 DGL 0.9210
27 XYL 0.9202
28 RB5 0.9185
29 FOC 0.9183
30 S2G 0.9182
31 FUD 0.9178
32 SOL 0.9172
33 GUA 0.9169
34 ROR 0.9163
35 TMH 0.9157
36 CMS 0.9156
37 XUL 0.9156
38 LEU 0.9149
39 HSE 0.9145
40 MTL 0.9145
41 SME 0.9130
42 DTL 0.9128
43 ONL 0.9128
44 IFL 0.9120
45 DLY 0.9119
46 GLO 0.9119
47 ACA 0.9117
48 ASP 0.9114
49 LMR 0.9111
50 KMH 0.9111
51 RBL 0.9110
52 1DJ 0.9106
53 MPJ 0.9105
54 HYA 0.9103
55 DPJ 0.9088
56 98J 0.9077
57 BGC 0.9072
58 5FX 0.9067
59 MED 0.9059
60 JYD 0.9048
61 MAH 0.9042
62 2HG 0.9038
63 LYN 0.9036
64 N6C 0.9030
65 LFC 0.9028
66 URQ 0.9025
67 XBT 0.9024
68 RB0 0.9023
69 MRY 0.9022
70 FRU 0.9019
71 RNS 0.9017
72 SD4 0.9016
73 NLP 0.9015
74 2IT 0.9003
75 GGL 0.9003
76 HTX 0.9001
77 2CO 0.8999
78 MLT 0.8999
79 HCS 0.8993
80 DAV 0.8987
81 HGA 0.8986
82 SHV 0.8977
83 UN1 0.8976
84 NMH 0.8970
85 CSS 0.8970
86 258 0.8967
87 ASN 0.8965
88 5XB 0.8963
89 9X7 0.8962
90 6JN 0.8957
91 AHB 0.8954
92 TIH 0.8950
93 IF7 0.8947
94 PEP 0.8946
95 HIS 0.8945
96 TEO 0.8943
97 PZI 0.8942
98 PSJ 0.8934
99 2FT 0.8930
100 DAL DAL 0.8929
101 DMJ 0.8921
102 3HG 0.8920
103 8SZ 0.8918
104 SPD 0.8916
105 PRA 0.8910
106 13P 0.8900
107 N4B 0.8895
108 9YT 0.8894
109 4SD 0.8894
110 LLQ 0.8886
111 BHH 0.8877
112 8EW 0.8873
113 4RW 0.8867
114 SEP 0.8865
115 6NA 0.8849
116 RAT 0.8844
117 MPH 0.8843
118 KDG 0.8839
119 ASC 0.8835
120 8GL 0.8834
121 EHM 0.8831
122 AOS 0.8828
123 7A8 0.8826
124 DGN 0.8824
125 TPO 0.8823
126 K6V 0.8822
127 40F 0.8820
128 THR 0.8813
129 DMO 0.8801
130 5XA 0.8799
131 PG0 0.8796
132 3OM 0.8793
133 ALO 0.8793
134 K6H 0.8791
135 URP 0.8789
136 SSB 0.8788
137 GLL 0.8787
138 VKC 0.8780
139 SYM 0.8777
140 ICF 0.8777
141 PCA 0.8776
142 LER 0.8776
143 FSG 0.8776
144 OCT 0.8776
145 QDK 0.8770
146 AZF 0.8767
147 DTU 0.8763
148 ARW 0.8763
149 0VT 0.8762
150 TAG 0.8748
151 PAH 0.8744
152 LNO 0.8740
153 R1X 0.8734
154 PEQ 0.8734
155 MAE 0.8723
156 G2H 0.8719
157 C5A 0.8719
158 MLE 0.8719
159 KDF 0.8709
160 GIF 0.8705
161 ZGL 0.8704
162 9X6 0.8692
163 4MV 0.8691
164 ODV 0.8689
165 M74 0.8689
166 JZ7 0.8689
167 PG3 0.8685
168 1SH 0.8684
169 4XR 0.8683
170 AGK 0.8680
171 DHI 0.8680
172 HHI 0.8679
173 SMN 0.8673
174 PSV 0.8670
175 SLZ 0.8670
176 DYT 0.8661
177 3MF 0.8658
178 OXZ 0.8658
179 SHO 0.8657
180 LT1 0.8657
181 ITN 0.8654
182 CIT 0.8650
183 4CS 0.8647
184 7BC 0.8639
185 R2B 0.8630
186 5HY 0.8624
187 P22 0.8616
188 PLU 0.8616
189 SSN 0.8612
190 AC5 0.8597
191 HPV 0.8594
192 GP9 0.8583
193 AE3 0.8568
194 DXX 0.8544
195 OCA 0.8542
196 PGH 0.8535
197 HFA 0.8531
198 B3M 0.8522
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
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