Receptor
PDB id Resolution Class Description Source Keywords
5KEW 2.1 Å NON-ENZYME: OTHER VIBRIO PARAHAEMOLYTICUS VTRA/VTRC COMPLEX BOUND TO THE BILE TAURODEOXYCHOLATE VIBRIO PARAHAEMOLYTICUS SEROTYPE O3:K6RIMD 2210633) HETERODIMER ALPHA/BETA CALYCIN BETA BARREL SUPERFAMILY BIRECEPTOR TAURODEOXYCHOLATE SIGNALING PROTEIN
Ref.: BILE SALT RECEPTOR COMPLEX ACTIVATES A PATHOGENIC T SECRETION SYSTEM. ELIFE V. 5 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT B:303;
A:302;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
EDO A:303;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
6SB A:301;
D:301;
F:301;
B:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 315.4 nM
499.704 C26 H45 N O6 S C[C@H...
SO4 C:303;
C:302;
D:302;
E:302;
B:302;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KEW 2.1 Å NON-ENZYME: OTHER VIBRIO PARAHAEMOLYTICUS VTRA/VTRC COMPLEX BOUND TO THE BILE TAURODEOXYCHOLATE VIBRIO PARAHAEMOLYTICUS SEROTYPE O3:K6RIMD 2210633) HETERODIMER ALPHA/BETA CALYCIN BETA BARREL SUPERFAMILY BIRECEPTOR TAURODEOXYCHOLATE SIGNALING PROTEIN
Ref.: BILE SALT RECEPTOR COMPLEX ACTIVATES A PATHOGENIC T SECRETION SYSTEM. ELIFE V. 5 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5KEW Kd = 315.4 nM 6SB C26 H45 N O6 S C[C@H](CCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5KEW Kd = 315.4 nM 6SB C26 H45 N O6 S C[C@H](CCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5KEW Kd = 315.4 nM 6SB C26 H45 N O6 S C[C@H](CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6SB; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 6SB 1 1
2 TCH 0.666667 0.985075
3 CPQ 0.563025 0.675325
4 TUD 0.548077 1
5 5D5 0.548077 1
6 GCH 0.5 0.657143
7 CPS 0.495798 0.842105
8 1N7 0.491803 0.846154
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KEW; Ligand: 6SB; Similar sites found: 174
This union binding pocket(no: 1) in the query (biounit: 5kew.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3QP8 HL0 0.003239 0.44391 None
2 5A65 TPP 0.009207 0.42642 None
3 3SAO NKN 0.005795 0.42411 None
4 4AZP A9M 0.01392 0.42234 None
5 3ZXE PGZ 0.003561 0.41578 None
6 2O4N TPV 0.0206 0.41546 None
7 3NWQ 2NC 0.02501 0.41476 None
8 3ZW2 NAG GAL FUC 0.01192 0.41294 None
9 3OCP CMP 0.0103 0.41172 None
10 4NJS G08 0.03484 0.40913 None
11 3GGU 017 0.03586 0.40502 None
12 3ZW2 GAL FUC 0.01556 0.40498 None
13 4PSB GA3 0.01043 0.44145 2.08333
14 1M15 ADP 0.01283 0.43563 2.77778
15 1M15 ARG 0.01283 0.43563 2.77778
16 4N1T 2GD 0.009571 0.44229 3.19149
17 1A78 TDG 0.002272 0.44195 3.19149
18 1DZK PRZ 0.001046 0.40502 3.19149
19 4BVA T3 0.007322 0.45478 4.16667
20 3RGA LSB 0.004758 0.43552 4.16667
21 4Y24 TD2 0.00758 0.41868 4.16667
22 5H9Q TD2 0.001091 0.40129 4.16667
23 4WVW SLT 0.001447 0.44414 4.25532
24 2YMZ LAT 0.0004862 0.46152 4.61538
25 5FQK 6NT 0.0003958 0.4746 4.86111
26 5IH9 6BF 0.002906 0.47189 4.86111
27 5T7I LAT NAG GAL 0.003089 0.42866 4.86111
28 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.02665 0.41929 4.86111
29 2X2M X2M 0.02558 0.40458 4.86111
30 5W4W 9WG 0.04929 0.40069 4.86111
31 2Z77 HE7 0.02582 0.40816 5.03597
32 2FXD DR7 0.02146 0.4185 5.05051
33 2A4W BLM 0.02076 0.41686 5.07246
34 5JSP DQY 0.002096 0.43767 5.31915
35 3NV3 GAL NAG MAN 0.0001741 0.42986 5.31915
36 5DG2 GAL GLC 0.001342 0.42934 5.31915
37 3WV6 GAL BGC 0.0006651 0.40836 5.31915
38 2AGC DAO 0.002677 0.43835 5.55556
39 4C3Y ANB 0.02845 0.42939 5.55556
40 5JKG 6LF 0.02064 0.42583 5.55556
41 2D6M LBT 0.0002768 0.42244 5.55556
42 3PNA CMP 0.01071 0.40909 5.55556
43 4QYN RTL 0.02529 0.40759 6.01504
44 3T3C 017 0.03704 0.40434 6.06061
45 1IF7 SBR 0.009301 0.47724 6.17761
46 5FBN 5WF 0.001006 0.49665 6.25
47 4ZSI 4R1 0.0009954 0.47154 6.25
48 1GQG DCD 0.002345 0.45973 6.25
49 5ML3 DL3 0.005404 0.45926 6.25
50 4ZSI GLP 0.003789 0.44084 6.25
51 2WT2 GAL NAG GAL NAG GAL NAG 0.01016 0.43108 6.25
52 5W10 CMP 0.01962 0.40786 6.25
53 3ILR IXD 0.001087 0.50676 6.38298
54 3ILR SGN 0.001087 0.50676 6.38298
55 2HK5 1BM 0.0005231 0.49325 6.38298
56 5HES 032 0.00119 0.4763 6.38298
57 2OFV 242 0.005712 0.45795 6.38298
58 4H2V AMP 0.002675 0.45768 6.38298
59 3SLS 77D 0.00246 0.45201 6.38298
60 3IX8 TX3 0.004589 0.45011 6.38298
61 3SXS PP2 0.005994 0.43668 6.38298
62 4N9I PCG 0.0461 0.4179 6.38298
63 3KCC CMP 0.01762 0.4112 6.38298
64 2WKQ FMN 0.02037 0.40823 6.38298
65 4H2W 5GP 0.02404 0.40192 6.38298
66 1J3R 6PG 0.004829 0.42792 6.94444
67 5A3T MMK 0.038 0.40511 6.94444
68 4JH6 FCN 0.007931 0.4133 7.24638
69 3W8X FTK 0.002103 0.44855 7.44681
70 3LXK MI1 0.02322 0.41444 7.44681
71 4IPH 1FJ 0.02609 0.4089 7.44681
72 5GLT BGC GAL NAG GAL 0.001592 0.40698 7.44681
73 1IDA 0PO 0.0475 0.40533 7.44681
74 4XV1 904 0.003371 0.46783 7.53425
75 1ZB6 GST 0.006175 0.44823 7.63889
76 1ZB6 DIN 0.01018 0.43458 7.63889
77 2X4Z X4Z 0.01796 0.42721 7.63889
78 4CQE CQE 0.002825 0.45662 7.91367
79 1KQW RTL 0.01278 0.41469 8.20895
80 5BYZ 4WE 0.003563 0.46336 8.33333
81 3G5D 1N1 0.01096 0.45657 8.33333
82 1VJY 460 0.006963 0.44894 8.33333
83 1LN1 DLP 0.001022 0.49483 8.51064
84 2RKV ZBA 0.004041 0.46649 8.51064
85 3NW7 LGV 0.01725 0.43828 8.51064
86 2RKV COA 0.01673 0.42905 8.51064
87 2FTB OLA 0.02698 0.41856 8.51064
88 4KYS VIB 0.0102 0.40763 8.51064
89 5FL5 82E 0.01361 0.40729 8.51064
90 5VC5 96M 0.005187 0.45067 9.02778
91 4V24 GYR 0.005526 0.44448 9.02778
92 5MJA 7O3 0.005332 0.43183 9.02778
93 1DMY AZM 0.00769 0.41508 9.02778
94 4WOE ADP 0.02861 0.40615 9.02778
95 4ZU4 4TG 0.0002382 0.50346 9.57447
96 1SDW IYT 0.0067 0.42476 9.57447
97 3AVS OGA 0.007916 0.41635 9.57447
98 5DXT 5H5 0.01567 0.41352 9.57447
99 4H6B 10Y 0.01299 0.40553 9.57447
100 3M3E GAL A2G NPO 0.002417 0.40022 9.57447
101 5EYK 5U5 0.0164 0.42353 9.72222
102 4YZC STU 0.03151 0.41562 9.72222
103 4YLZ LAT NAG GAL 0.009357 0.40545 9.72222
104 4QRH 0O2 0.02423 0.4035 9.72222
105 1NE6 SP1 0.02054 0.40232 9.72222
106 3N0Y APC 0.003802 0.45282 10.4167
107 4NG2 OHN 0.01631 0.41835 10.4167
108 4LOO SB4 0.003079 0.4489 10.6383
109 5UR1 YY9 0.01057 0.43639 11.1111
110 3WUC GLC GAL 0.01454 0.41981 11.7021
111 3FW4 CAQ 0.02174 0.412 11.7021
112 4NPL AKG 0.008058 0.40995 11.7021
113 1ODM ASV 0.001609 0.47204 12.5
114 5DEY 59T 0.0221 0.43746 12.5
115 4BKJ STI 0.003752 0.45532 12.766
116 4QJP V1F 0.004816 0.44851 12.766
117 1LVG 5GP 0.008654 0.42186 12.766
118 2QZ3 XYP XYP XYP 0.02973 0.4006 12.766
119 4OYA 1VE 0.01333 0.45742 13.1944
120 2XMY CDK 0.04393 0.42557 13.1944
121 3JRS A8S 0.009246 0.42866 13.4615
122 1TT8 PHB 0.001515 0.4757 13.8298
123 5H9P TD2 0.0009548 0.4583 13.8298
124 5LJB RTL 0.02094 0.40665 13.8298
125 5NFB 8VT 0.003387 0.40543 13.8298
126 3KDJ A8S 0.0165 0.41207 13.8889
127 3E7O 35F 0.001601 0.48267 14.5833
128 3THR C2F 0.0007055 0.47854 14.5833
129 5C8W PCG 0.005718 0.42259 14.5833
130 4NFN 2KC 0.000831 0.47597 14.8936
131 2GJ5 VD3 0.009012 0.44687 14.8936
132 5TVM PUT 0.01151 0.40009 15.2778
133 5BVE 4VG 0.01214 0.45721 15.9574
134 1GP6 QUE 0.004323 0.45324 15.9574
135 1GP6 DH2 0.004076 0.45293 15.9574
136 1GP6 SIN 0.004076 0.45293 15.9574
137 1PN0 IPH 0.02679 0.43376 15.9574
138 1QFT HSM 0.02112 0.40378 15.9574
139 1QY1 PRZ 0.001688 0.46751 16.6667
140 1NYW DAU 0.00922 0.42492 16.6667
141 3AMN CBK 0.02444 0.40811 16.6667
142 3AMN CBI 0.02444 0.40811 16.6667
143 1OUK 084 0.01489 0.46906 17.0213
144 2QL9 CIT 0.004036 0.40401 17.0213
145 1WW5 SGA BGC 0.003914 0.42556 17.3611
146 1ERB ETR 0.007478 0.44022 18.0556
147 4HN1 TYD 0.02097 0.40187 18.0556
148 2Z6D FMN 0.02557 0.40148 18.0851
149 5EKO N17 0.002538 0.46089 18.75
150 4Q0L V14 0.001864 0.47015 19.1489
151 1ZHX HC3 0.002489 0.46485 19.1489
152 3WG3 A2G GAL NAG FUC 0.003865 0.43027 19.1489
153 4DE9 VTP 0.006706 0.44698 19.4444
154 4X6F 3XU 0.03354 0.41697 20
155 4F4P 0SB 0.008685 0.46414 20.1389
156 3SRV S19 0.01471 0.41019 20.1389
157 4DSU BZI 0.01155 0.4057 20.2128
158 2XIQ MLC 0.04608 0.40005 20.2128
159 5U98 1KX 0.01833 0.44661 21.2121
160 4PFC 2QX 0.03929 0.40151 21.5278
161 1KGI T4A 0.02021 0.41295 22.0472
162 2Y6Q I7T 0.0333 0.42366 22.3404
163 1Y0G 8PP 0.01151 0.44643 23.4043
164 5DQ8 FLF 0.006503 0.43911 23.4043
165 3MWS 017 0.02738 0.4148 25.2525
166 5G3U ITW 0.01797 0.43805 26.5957
167 1X7D ORN 0.03669 0.41527 26.5957
168 5VZ0 ADP 0.01267 0.41315 27.6596
169 2Y6O 1N1 0.00344 0.45076 28.7234
170 5KJZ PCG 0.01652 0.4078 29.1667
171 2FB3 GTP 0.04389 0.40146 31.25
172 4USF 6UI 0.001365 0.47556 31.9149
173 5VNF VAL THR SER VAL VAL 0.002168 0.44323 31.9149
174 5KBF CMP 0.01063 0.41609 31.9149
Pocket No.: 2; Query (leader) PDB : 5KEW; Ligand: 6SB; Similar sites found: 16
This union binding pocket(no: 2) in the query (biounit: 5kew.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1OGX EQU 0.001259 0.41076 2.29008
2 4QDC ASD 0.04317 0.42374 4.16667
3 3VRV YSD 0.02941 0.4263 4.25532
4 3OTX AP5 0.04844 0.40265 6.25
5 1C9H RAP 0.007573 0.41088 6.54206
6 1IG0 VIB 0.006203 0.41509 6.94444
7 3G08 FEE 0.002156 0.49384 7.44681
8 3QUZ QUV 0.04294 0.41922 7.44681
9 4F7E 0SH 0.003854 0.46774 7.63889
10 1MGP PLM 0.02201 0.41273 8.51064
11 1VPV PLM 0.02864 0.40668 8.51064
12 3ZOK NAD 0.047 0.40123 11.1111
13 5F3I 5UJ 0.0179 0.41457 14.8936
14 4D4U FUC NDG GAL FUC 0.01342 0.40156 15.2778
15 4F9C 0SX 0.02051 0.40121 15.9574
16 3G4G D71 0.02355 0.40187 20.2128
Pocket No.: 3; Query (leader) PDB : 5KEW; Ligand: 6SB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5kew.bio1) has 3 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5KEW; Ligand: 6SB; Similar sites found: 28
This union binding pocket(no: 4) in the query (biounit: 5kew.bio3) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3OYW TDG 0.005366 0.42096 None
2 2ZHL NAG GAL GAL NAG 0.002459 0.4121 3.47222
3 5HV0 AKG 0.0041 0.42905 4.25532
4 4RFR RHN 0.01099 0.4142 6.38298
5 4FHD 0TT 0.02824 0.40916 6.38298
6 4FHD EEM 0.02824 0.40916 6.38298
7 2AG4 OLA 0.02393 0.4323 6.94444
8 2AG4 LP3 0.02785 0.43189 6.94444
9 3AJH BL3 0.009534 0.41726 7.44681
10 3AGC RCC 0.02603 0.40611 7.44681
11 1Q23 FUA 0.01813 0.40513 7.63889
12 4OCT AKG 0.002256 0.42389 8.51064
13 3BXO UPP 0.008627 0.41546 9.02778
14 3AVR OGA 0.002192 0.44369 9.57447
15 4L4J NAG NAG BMA MAN NAG 0.0002604 0.40178 10.4167
16 2NNQ T4B 0.02577 0.41758 10.6383
17 2AG5 NAD 0.01854 0.41756 10.6383
18 3IU9 T07 0.02632 0.41709 11.8056
19 2P7Q GG6 0.003007 0.4279 12.0301
20 5EOB 5QQ 0.03334 0.42222 13.1944
21 1FEC FAD 0.03255 0.41984 14.5833
22 5G5G MCN 0.04382 0.40424 14.5833
23 1REQ DCA 0.04952 0.40666 15.9574
24 1JIF CU BLM 0.02747 0.4049 17.0213
25 1XVB BHL 0.01653 0.42887 19.1489
26 2ZPT A3P 0.03365 0.4227 24.4681
27 4DM8 REA 0.02186 0.4043 28
28 5OO5 UUA 0.01505 0.40359 33.871
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