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Receptor
PDB id Resolution Class Description Source Keywords
3R9V 1.9 Å NON-ENZYME: OTHER COCRYSTAL STRUCTURE OF PROTEOLYTICALLY TRUNCATED FORM OF IPA SHIGELLA FLEXNERI BOUND TO DEOXYCHOLATE SHIGELLA FLEXNERI TYPE III SECRETION SYSTEM TIP PROTEIN DEOXYCHOLATE CELL I
Ref.: IDENTIFICATION OF THE BILE SALT BINDING SITE ON IPA SHIGELLA FLEXNERI AND THE INFLUENCE OF LIGAND BINDI IPAD STRUCTURE. PROTEINS V. 80 935 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DXC B:1;
B:323;
Valid;
Valid;
none;
none;
submit data
392.572 C24 H40 O4 C[C@H...
GOL A:323;
A:324;
A:3968;
Invalid;
Invalid;
Invalid;
none;
none;
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
3R9V 1.9 Å NON-ENZYME: OTHER COCRYSTAL STRUCTURE OF PROTEOLYTICALLY TRUNCATED FORM OF IPA SHIGELLA FLEXNERI BOUND TO DEOXYCHOLATE SHIGELLA FLEXNERI TYPE III SECRETION SYSTEM TIP PROTEIN DEOXYCHOLATE CELL I
Ref.: IDENTIFICATION OF THE BILE SALT BINDING SITE ON IPA SHIGELLA FLEXNERI AND THE INFLUENCE OF LIGAND BINDI IPAD STRUCTURE. PROTEINS V. 80 935 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3R9V - DXC C24 H40 O4 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 1205 families.
1 3R9V - DXC C24 H40 O4 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 1039 families.
1 3R9V - DXC C24 H40 O4 C[C@H](CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DXC; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 DXC 1 1
2 4OA 0.619048 0.972222
3 CHD 0.609195 1
4 GCH 0.485149 0.714286
5 JN3 0.478261 1
6 82R 0.425743 0.767442
7 LOA 0.424242 0.868421
8 LHP 0.415842 0.846154
9 3KL 0.408163 0.891892
10 AOM 0.404762 0.857143
11 AON 0.404762 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3R9V; Ligand: DXC; Similar sites found with APoc: 11
This union binding pocket(no: 1) in the query (biounit: 3r9v.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 2EW5 Y12 1.10497
2 4DR9 BB2 1.5625
3 4U0I 0LI 2.44755
4 2P4Y C03 3.2491
5 1XK9 P34 3.25581
6 2Q2V NAD 4.70588
7 2JJK R15 6.21302
8 4G31 0WH 7.34266
9 1S17 GNR 8.88889
10 4HBM 0Y7 10
11 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 17
Pocket No.: 2; Query (leader) PDB : 3R9V; Ligand: DXC; Similar sites found with APoc: 117
This union binding pocket(no: 2) in the query (biounit: 3r9v.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
2 1UO5 PIH None
3 1Q3P GLU ALA GLN THR ARG LEU None
4 5UAV NDP 1.04895
5 5UAV TFB 1.04895
6 4ZVV NAD 1.74825
7 4ZVV GN0 1.74825
8 5L4L 7OX 1.74825
9 1YY5 FAD 2.0979
10 5UR1 YY9 2.0979
11 4TWP AXI 2.21402
12 2UXI G50 2.38095
13 1LVK MNT BEF 2.44755
14 2RH1 CLR 2.44755
15 6BMS PLM 2.44755
16 3SFI 3SF 2.54237
17 4XB4 45D 2.63158
18 5YLT SFG 2.6616
19 6EWZ GTP 2.95359
20 1IID NHM 3.14685
21 5JY6 NAD 3.14685
22 3G58 988 3.14685
23 2QYK NPV 3.14685
24 3B1M KRC 3.18021
25 3G9E RO7 3.32103
26 5UV1 0FV 3.4965
27 2D5Z L35 3.5461
28 4R38 RBF 3.57143
29 3U1T MLI 3.84615
30 3VC1 GST 3.84615
31 2BCG GER 3.8835
32 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 3.94737
33 3G08 FEE 4.0404
34 4WQ2 3SU 4.04624
35 3RDE OYP 4.1958
36 3EE4 MYR 4.1958
37 2HJR APR 4.1958
38 3RS8 ALA TRP LEU PHE GLU ALA 4.1958
39 4IAE 1DX 4.2328
40 3MBG FAD 4.31655
41 3COW 52H 4.31894
42 3G5K BB2 4.37158
43 5UC9 MYR 4.42478
44 1ML6 GBX 4.52489
45 1LDN NAD 4.54545
46 1ZDT PEF 4.56432
47 5AAV GW5 4.7619
48 1OQC FAD 4.8
49 2QE4 JJ3 4.83871
50 1CS4 101 4.88889
51 1CS4 FOK 4.88889
52 3RMK BML 4.8951
53 5X80 SAL 5
54 1XMU ROF 5.24476
55 1XMY ROL 5.24476
56 1XM4 PIL 5.24476
57 2XSU PIE 5.24476
58 4PLT OXM 5.43807
59 4PLT NAI 5.43807
60 5AZC PGT 5.59441
61 5LOF 70R 5.59441
62 1SO2 666 5.59441
63 1RL4 BL5 5.85106
64 1YUC EPH 5.88235
65 5ZBK AMP 5.91133
66 3WCA FPS 5.94406
67 1YQZ FAD 5.94406
68 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 6.12245
69 5IKH 6BW 6.29371
70 1N83 CLR 6.2963
71 2BIF BOG 6.64336
72 1HG4 LPP 6.81004
73 1XVB BHL 7.05882
74 6BVJ EAS 7.18563
75 6C1R EFD 7.34266
76 5KJU 6TO 7.34266
77 4CRL C1I 7.36842
78 5LX9 OLB 7.39437
79 4OKZ 3E9 7.69231
80 5K7H IVC 7.79221
81 2VHW NAI 8.04196
82 5LD5 NAD 8.04196
83 2PR5 FMN 9.09091
84 1NE7 16G 9.44056
85 3G4G D71 9.44056
86 2YJD YJD 9.58333
87 3E3U NVC 9.64467
88 1RSG FAD 9.79021
89 4IN9 SER TRP PHE PRO 10.241
90 3LN0 52B 10.4895
91 5Z84 PGV 10.8392
92 2DYR PEK 10.8392
93 2DYS PEK 10.8392
94 5ZCO TGL 10.8392
95 2DYR PGV 10.8392
96 5Z84 PEK 10.8392
97 2DYS PGV 10.8392
98 5ZCO PEK 10.8392
99 5Z84 TGL 10.8392
100 5ZCO PGV 10.8392
101 5F1R 42O 10.9705
102 5OHJ 9VE 11.1888
103 6D56 FVM 11.976
104 6D59 FVJ 11.976
105 6BVM EBV 11.976
106 6BVK EAV 11.976
107 6BVL EBY 11.976
108 6BVI EC4 11.976
109 1L6O SER LEU LYS LEU MET THR THR VAL 13.6842
110 1EZV UQ6 14.3357
111 2IBZ UQ6 14.3357
112 1JR8 FAD 14.5299
113 1MFG GLU TYR LEU GLY LEU ASP VAL PRO VAL 14.7368
114 1MJH ATP 14.8148
115 2HJ3 FAD 16.8
116 3V2Q PLM 17.7778
117 1RDT L79 32
118 3ET1 ET1 50
Pocket No.: 3; Query (leader) PDB : 3R9V; Ligand: DXC; Similar sites found with APoc: 193
This union binding pocket(no: 3) in the query (biounit: 3r9v.bio3) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1UVC STE None
2 5MT9 ARG None
3 1FK5 OLA None
4 5CYV WCA None
5 3RET PYR None
6 3RET SAL None
7 2GTE VA None
8 4WG0 CHD None
9 5N7O 69Y 0.904977
10 4B1V LAB 1.3986
11 1DB1 VDX 1.5444
12 1LQY BB2 1.63043
13 5NI5 8YB 1.74825
14 5N87 N66 1.74825
15 4F06 PHB 1.74825
16 1BGQ RDC 1.77778
17 6ESN BWE 1.87266
18 3KMZ EQO 1.8797
19 5X8Q 82R 1.93798
20 5NTW 98N 1.94553
21 4EOX 0S5 1.97044
22 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.0979
23 4QWT ACD 2.0979
24 4ZW3 4S9 2.0979
25 3ZOK NAD 2.0979
26 1N20 3AG 2.0979
27 5G5W R8C 2.14286
28 5IXK 6EW 2.19298
29 2LBD REA 2.24719
30 4RC8 STE 2.25225
31 5NM7 GLY 2.25564
32 1SR7 MOF 2.3166
33 4P6X HCY 2.35294
34 1R6N 434 2.36967
35 5B4B LP5 2.41935
36 2C3Q GTX 2.42915
37 1N1G BCP 2.44755
38 2PX6 DH9 2.44755
39 4H6Q TFB 2.44755
40 4D86 ADP 2.44755
41 4BXK 1IU 2.7972
42 3Q2H QHF 2.7972
43 5EK3 5PK 2.7972
44 1VLJ NAP 2.7972
45 3DST GRG 2.7972
46 1TV5 N8E 2.7972
47 3W5N RAM 2.7972
48 3GWT 066 2.7972
49 2F2H XTG 2.7972
50 4KIB SAH 2.7972
51 1W96 S1A 2.7972
52 1GHE ACO 2.82486
53 2E2R 2OH 2.86885
54 1XZ3 ICF 2.87356
55 4XVX P33 FDA 3.14685
56 4MRP GSH 3.14685
57 3T03 3T0 3.16901
58 3OJI PYV 3.1746
59 3QLM PLM 3.22581
60 3I51 6PL 3.33333
61 3D78 NBB 3.36134
62 5CUQ NSC 3.37079
63 5K53 STE 3.43511
64 5NWI TYR PHE SER SEP ASN 3.43511
65 3H2B SAH 3.44828
66 3W54 RNB 3.4965
67 5G57 6M5 3.4965
68 3JRX S1A 3.4965
69 2P1C GG3 3.4965
70 4JE7 BB2 3.5533
71 1ECM TSA 3.66972
72 2ZFU SAH 3.72093
73 2FV5 541 3.83142
74 2XCG XCG 3.84615
75 1WS1 BB2 3.84615
76 5J6A P46 3.84615
77 1FCH TYR GLN SER LYS LEU 3.84615
78 1C7O PPG 3.84615
79 4EUU BX7 3.84615
80 3KDU NKS 3.97112
81 5GK9 ACO 4
82 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 4.0404
83 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 4.1958
84 5V13 JH3 4.1958
85 3GZ9 D32 4.46097
86 1YMT DR9 4.47154
87 2QZO KN1 4.65116
88 4MGD 27N 4.70588
89 2BJ4 OHT 4.7619
90 4RW3 PLM 4.8951
91 4RW3 TDA 4.8951
92 5E7V M7E 4.8951
93 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 5
94 2OZ5 7XY 5.06757
95 6CB2 OLC 5.24476
96 4DOO DAO 5.36585
97 4GFD 0YB 5.36585
98 3FAL LO2 5.3719
99 4YUS FMN 5.49738
100 5G3N X28 5.51181
101 3OKI OKI 5.5794
102 2GMH UQ5 5.59441
103 5EEH SAH 5.59441
104 5EEH P9P 5.59441
105 5EUD 5S6 5.59441
106 2GWH PCI 5.59441
107 2FHK MFN 5.59441
108 4M8E 29V 5.62771
109 4POJ 2VP 5.62771
110 3H0A D30 5.70175
111 6A0S NDP 5.72289
112 4OIV XX9 5.75221
113 1YOK P6L 5.85938
114 5UWA 8ND 5.91133
115 4OGQ 7PH 5.94406
116 4OGQ UMQ 5.94406
117 4OGQ 1O2 5.94406
118 3IIS PID 5.96026
119 5OCA 9QZ 5.99078
120 6AYI C3G 6.03015
121 4WUJ FMN 6.12245
122 5UNJ RJW 6.12245
123 4P3H 25G 6.21762
124 3WYJ H78 6.32411
125 3ND6 ATP 6.43275
126 4H07 IPH 6.49351
127 5LWY OLB 6.54206
128 4S15 4D8 6.64062
129 4OYA 1VE 6.64336
130 3TDC 0EU 6.64336
131 3P5P A3C 6.64336
132 5MWY YNU 6.99301
133 4ZM4 P3B 6.99301
134 1JGS SAL 7.24638
135 6B3A SAM 7.34266
136 1RQJ RIS 7.34266
137 5W8Q BU4 7.34266
138 4UDB CV7 7.35294
139 5Z1N PEF 7.7381
140 5HCV 60R 7.7821
141 2A3I C0R 7.90514
142 5C1M OLC 8
143 5V03 658 8.05369
144 2OKL BB2 8.10811
145 1NU4 MLA 8.24742
146 5JF2 SF7 8.33333
147 2GU8 796 8.39161
148 1VR0 3SL 8.50202
149 1YKD CMP 8.74126
150 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 8.92857
151 1G27 BB1 8.92857
152 3V49 PK0 9.02256
153 5THQ NDP 9.09091
154 3ZPG 5GP 9.44056
155 5OLK DTP 9.44056
156 3NMV PYV 9.55056
157 3OLL EST 9.58333
158 6C28 WCA 9.67742
159 4O4K 2PK 10.1399
160 3KP6 SAL 10.596
161 3HP9 CF1 10.8392
162 2DYR TGL 10.8392
163 2DYS TGL 10.8392
164 2Y69 CHD 10.8392
165 5ZCO PSC 10.8392
166 5Z84 CHD 10.8392
167 5ZCO CHD 10.8392
168 5Z84 PSC 10.8392
169 2DYR PSC 10.8392
170 3CLH NAD 11.5385
171 5HCN DAO 11.8774
172 4DK7 0KS 12.1457
173 5CHR 4NC 12.4088
174 3I6I NDP 12.5874
175 3KRO IPE 12.5874
176 3KRO DST 12.5874
177 1N4H REA 13.1274
178 1PZL MYR 13.9241
179 1EZV SMA 14.3357
180 5TPR NAD 15.3846
181 4COL DTP 16.0839
182 4X6F 3XU 16.1905
183 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 17
184 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 17.1717
185 5ISZ GLY ILE LEU GLY PHE VAL PHE THR LEU 17.3469
186 2FYU FDN 17.9487
187 2YFB SIN 20.5426
188 3GST GPR 22.5806
189 3D04 SAK 24.5283
190 3R1V AZB 29.1339
191 1NRL SRL 32
192 4DM8 REA 32
193 4C2V YJA 34.0909
194 3ET3 ET1 50
Pocket No.: 4; Query (leader) PDB : 3R9V; Ligand: DXC; Similar sites found with APoc: 48
This union binding pocket(no: 4) in the query (biounit: 3r9v.bio3) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 3T50 FMN None
2 5ETJ IM5 1.74825
3 5B0I BOG 2.0979
4 4B9Z ACR 2.0979
5 4UWJ 7L5 2.44755
6 4UWJ MYA 2.44755
7 2NXW TPP 2.44755
8 5K52 OCD 2.64151
9 2WSA 646 2.7972
10 2WSA MYA 2.7972
11 4XDA RIB 2.7972
12 3ICS COA 2.7972
13 3V66 D3A 3.14685
14 4J36 FAD 3.14685
15 2R40 EPH 3.42205
16 3EBL GA4 3.4965
17 4YDQ HFG 3.4965
18 4YDQ ANP 3.4965
19 4GCZ FMN 3.4965
20 3ABA FLI 3.4965
21 5U9J GER 3.5503
22 3VC1 SAH 3.84615
23 4A2B AGS 3.84615
24 3VPH NAD 4.1958
25 3VPH OXM 4.1958
26 4BFW ZVW 5.24476
27 5Z21 NAI 5.24476
28 5LP1 71H 6.29371
29 3NT6 COA 6.29371
30 2YNE NHW 6.99301
31 2YNE YNE 6.99301
32 3OZ2 OZ2 7.34266
33 4BNU 9KQ 7.43494
34 1OE0 TTP 8.26087
35 3P7N FMN 8.91473
36 1IYK MYA 9.09091
37 4JGX PLM 9.30233
38 4IGH 1EA 9.79021
39 4IGH ORO 9.79021
40 4IGH FMN 9.79021
41 2DYS PSC 10.8392
42 6D55 FWA 11.976
43 4LY9 S6P 14.6853
44 2A06 SMA 17.9487
45 1O9J NAD 18.5315
46 2CB8 MYA 21.8391
47 2ZSH GA3 22.7273
48 1K7L 544 38.0952
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