Receptor
PDB id Resolution Class Description Source Keywords
3QRC 1.85 Å NON-ENZYME: OTHER THE CRYSTAL STRUCTURE OF AIL, THE ATTACHMENT INVASION LOCUS YERSINIA PESTIS, IN COMPLEX WITH THE HEPARIN ANALOGUE SUCROO CTASULFATE YERSINIA PESTIS BETA-BARREL PROTEIN ATTACHMENT AND INVASION VIRULENCE LAMIHEPARIN CELL INVASION
Ref.: STRUCTURAL INSIGHTS INTO AIL-MEDIATED ADHESION IN Y PESTIS. STRUCTURE V. 19 1672 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C8E A:183;
A:184;
B:1;
B:183;
B:184;
B:185;
B:186;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
306.438 C16 H34 O5 CCCCC...
SCR A:1;
B:187;
Valid;
Valid;
none;
none;
submit data
982.802 C12 H22 O35 S8 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QRC 1.85 Å NON-ENZYME: OTHER THE CRYSTAL STRUCTURE OF AIL, THE ATTACHMENT INVASION LOCUS YERSINIA PESTIS, IN COMPLEX WITH THE HEPARIN ANALOGUE SUCROO CTASULFATE YERSINIA PESTIS BETA-BARREL PROTEIN ATTACHMENT AND INVASION VIRULENCE LAMIHEPARIN CELL INVASION
Ref.: STRUCTURAL INSIGHTS INTO AIL-MEDIATED ADHESION IN Y PESTIS. STRUCTURE V. 19 1672 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3QRC - SCR C12 H22 O35 S8 C([C@@H]1[....
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 3QRC - SCR C12 H22 O35 S8 C([C@@H]1[....
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 3QRC - SCR C12 H22 O35 S8 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SCR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 SCR 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QRC; Ligand: SCR; Similar sites found: 181
This union binding pocket(no: 1) in the query (biounit: 3qrc.bio2) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5H9P TD2 0.0000003318 0.62869 None
2 3FW4 CAQ 0.0004239 0.49968 None
3 1N5S ADL 0.0001865 0.46929 None
4 1BGQ RDC 0.007055 0.44822 None
5 2X34 UQ8 0.01085 0.44643 None
6 3CBC DBS 0.002504 0.42505 None
7 5E89 TD2 0.0000003546 0.42436 None
8 1V3S ATP 0.004211 0.4234 None
9 1P0Z FLC 0.002509 0.41045 None
10 2X32 OTP 0.02387 0.40788 None
11 4NJS G08 0.02768 0.40032 None
12 1SWG BTN 0.03074 0.40014 None
13 5ML3 DL3 0.01731 0.40845 1.34228
14 2YMZ LAT 0.0006172 0.44717 1.53846
15 4TW7 37K 0.001193 0.50179 1.5625
16 5NFB 8VT 0.000003623 0.56291 1.91083
17 5L2J 6UL 0.004633 0.49321 1.91083
18 4B7P 9UN 0.02188 0.44445 1.91083
19 1WUB OTP 0.00669 0.44072 1.91083
20 5T7I LAT NAG GAL 0.0001417 0.41466 1.93548
21 3RDO BTN 0.01665 0.40985 1.96078
22 2ZHL NAG GAL GAL NAG 0.000000943 0.43639 2.02703
23 1Y2F WAI 0.001399 0.44243 2.15827
24 1A78 TDG 0.00002096 0.52651 2.23881
25 1OGZ EQU 0.002579 0.43646 2.4
26 5U98 1KX 0.00003591 0.59461 2.54777
27 5DQ8 FLF 0.001054 0.45909 2.54777
28 3ETH ATP 0.007361 0.42244 2.54777
29 4BXF AKG 0.007428 0.41736 2.54777
30 1GP6 SIN 0.000009845 0.57752 3.18471
31 1GP6 QUE 0.00001064 0.57752 3.18471
32 5H9Y BGC BGC BGC BGC 0.0003392 0.4686 3.18471
33 4N70 2HX 0.01386 0.4424 3.18471
34 2JIG PD2 0.001248 0.42882 3.18471
35 5IH9 6BF 0.01664 0.40979 3.18471
36 5TV6 PML 0.001981 0.40526 3.18471
37 5TPV TYD 0.002468 0.45306 3.26797
38 3FW9 SLX 0.00003677 0.58179 3.82166
39 3M3E GAL A2G NPO 0.00002058 0.51561 3.82166
40 1WW5 SGA BGC 0.00004435 0.51164 3.82166
41 1S4M LUM 0.0008667 0.49614 3.82166
42 2VFT SOR 0.0000782 0.48525 3.82166
43 5LRT ADP 0.001317 0.4848 3.82166
44 4YZC STU 0.0009796 0.48335 3.82166
45 1M15 ADP 0.001306 0.46556 3.82166
46 1M15 ARG 0.001306 0.46556 3.82166
47 4NG2 OHN 0.002345 0.44941 3.82166
48 3W8X FTK 0.001366 0.44453 3.82166
49 2IUW AKG 0.001705 0.43374 3.82166
50 2IO8 ADP 0.0134 0.42733 3.82166
51 3IX8 TX3 0.00529 0.42671 3.82166
52 3W8X FAD 0.03633 0.41183 3.82166
53 5W10 CMP 0.01261 0.41029 3.82166
54 1SU2 ATP 0.009705 0.40989 3.82166
55 1ZB6 DIN 0.00371 0.40904 3.82166
56 1ZB6 GST 0.003905 0.40904 3.82166
57 5I2E 67D 0.02149 0.42343 3.87597
58 4Y24 TD2 0.0000006045 0.45221 3.8961
59 4YLZ LAT NAG GAL 0.001274 0.41027 3.92157
60 2QO4 CHD 0.003023 0.44259 3.96825
61 2A4W BLM 0.007698 0.42459 4.34783
62 5GLT BGC GAL NAG GAL 0.00001266 0.50606 4.4586
63 1NYW DAU 0.001358 0.49307 4.4586
64 4RFR RHN 0.000471 0.48453 4.4586
65 4MOB ADP 0.0001936 0.48089 4.4586
66 3JQ3 ADP 0.0013 0.47674 4.4586
67 4W9N TCL 0.002837 0.44687 4.4586
68 2YAK OSV 0.006193 0.4392 4.4586
69 1U6R ADP 0.003218 0.4324 4.4586
70 5HV0 AKG 0.001417 0.43048 4.4586
71 4F4P 0SB 0.02834 0.42929 4.4586
72 1AJS PLA 0.003478 0.42464 4.4586
73 2ZYJ PGU 0.005252 0.41803 4.4586
74 4IMO PWZ 0.004504 0.41635 4.4586
75 5JSP DQY 0.007169 0.4002 4.4586
76 3OYW TDG 0.0000001821 0.62762 4.47761
77 2P7Q GG6 0.002157 0.44823 4.51128
78 1ULE GLA GAL NAG 0.000002192 0.51918 4.66667
79 3WG3 A2G GAL NAG FUC 0.000001832 0.5793 5.09554
80 3AGC RCC 0.00002365 0.56606 5.09554
81 2J3M PRI 0.00007983 0.54289 5.09554
82 2J3M ATP 0.0002571 0.50015 5.09554
83 1ZM1 BGC BGC BGC 0.0002405 0.46085 5.09554
84 4DE9 VTP 0.005965 0.44683 5.09554
85 4PFC 2QX 0.002288 0.44642 5.09554
86 1YKJ FAD 0.01318 0.44154 5.09554
87 1DY4 SNP 0.01124 0.42248 5.09554
88 4BG1 IVL 0.006216 0.41777 5.09554
89 2XK9 XK9 0.009377 0.4128 5.09554
90 3O2K DST 0.01186 0.41217 5.09554
91 3JU6 ANP 0.006047 0.40359 5.09554
92 2PA7 TYD 0.0036 0.43377 5.67376
93 2WT2 GAL NAG GAL NAG GAL NAG 0.000006396 0.5892 5.73248
94 4NPL AKG 0.00003775 0.537 5.73248
95 3WV6 GAL BGC 0.000002826 0.52612 5.73248
96 3G08 FEE 0.000916 0.50746 5.73248
97 5F3I 5UJ 0.001763 0.47512 5.73248
98 5EOB 5QQ 0.001112 0.46514 5.73248
99 3S7O LBV 0.006311 0.41416 5.73248
100 3PQB VGP 0.004221 0.41017 5.73248
101 4PL7 ATP 0.01929 0.4072 5.73248
102 4AXD ANP 0.03676 0.40578 5.73248
103 3WUC GLC GAL 0.00522 0.40259 5.83942
104 1KQW RTL 0.003212 0.41064 5.97015
105 4QYN RTL 0.00123 0.46397 6.01504
106 1KGI T4A 0.0000365 0.54653 6.29921
107 2HRL SIA GAL SIA BGC NGA CEQ 0.002105 0.4295 6.29921
108 1Y52 BTN 0.00199 0.48512 6.34921
109 4H2V AMP 0.00004741 0.55244 6.36364
110 1ODM ASV 0.0001579 0.51939 6.36943
111 4JJJ CE6 0.007335 0.43054 6.36943
112 4QXB OGA 0.001231 0.42745 6.36943
113 4QDF 30Q 0.007259 0.40484 6.36943
114 3NV3 GAL NAG MAN 0.000006643 0.51104 6.52174
115 2D6M LBT 0.000001531 0.56033 7.00637
116 2IPI AKY 0.002675 0.45278 7.00637
117 5XDT ZI7 0.003346 0.45192 7.00637
118 3A7R LAQ 0.00262 0.44457 7.00637
119 4ANW O92 0.004561 0.43871 7.00637
120 1I7E IBS 0.00215 0.41917 7.00637
121 3SXF BK5 0.00571 0.41028 7.00637
122 1NX4 AKG 0.002239 0.43546 7.64331
123 4Q0L V14 0.009652 0.40463 7.64331
124 3ZW2 NAG GAL FUC 0.0005003 0.46038 8.04598
125 3ZW2 GLA NAG GAL FUC 0.0009298 0.44494 8.04598
126 3ZW0 FUC 0.003237 0.41877 8.04598
127 2Y6Q I7T 0.000007772 0.65675 8.28025
128 3SAO NKN 0.001529 0.48506 8.28025
129 4MP8 NAD 0.001122 0.46973 8.28025
130 3HAV ATP 0.002018 0.46866 8.28025
131 1J3R 6PG 0.000517 0.46738 8.28025
132 3L8W XAN 0.004057 0.46346 8.28025
133 3SAO DBH 0.005396 0.43086 8.28025
134 1S20 NAD 0.009034 0.40792 8.28025
135 1T27 PCW 0.0001142 0.54352 8.9172
136 4CMF PXG 0.02279 0.44811 8.9172
137 3B00 16A 0.004204 0.43936 8.9172
138 2E5A LAQ 0.00532 0.41616 8.9172
139 2C49 ADN 0.01432 0.41577 8.9172
140 5VNF VAL THR SER VAL VAL 0.005969 0.40083 8.9172
141 2XMY CDK 0.002815 0.47957 9.55414
142 4L4J NAG NAG BMA MAN NAG 0.0007081 0.43905 9.55414
143 4OPC PGT 0.009094 0.43394 9.55414
144 4OPC FDA 0.008246 0.43394 9.55414
145 4BVA T3 0.005109 0.42985 9.55414
146 4HN1 TYD 0.008217 0.42325 9.55414
147 4CCK OGA 0.01016 0.40511 9.55414
148 1G9J BGC SGC BGC SGC BGC SGC BGC SGC 0.03982 0.40345 9.55414
149 2WZ5 MET 0.001798 0.41427 9.80392
150 2IFB PLM 0.003438 0.42856 9.92366
151 3SCM LGN 0.001439 0.50137 10.1911
152 4BJZ P3A 0.002328 0.48832 10.1911
153 1OPB RET 0.007039 0.42728 10.4478
154 1LSH PLD 0.002857 0.47758 10.828
155 1LN1 DLP 0.004666 0.42966 10.828
156 4WOE ADP 0.00006524 0.42727 10.828
157 5MY8 RXZ 0.02379 0.4052 10.828
158 2R5V HHH 0.01823 0.40166 10.828
159 4OCT AKG 0.00002851 0.52285 11.465
160 3STD MQ0 0.006953 0.4158 11.465
161 2GQS C2R 0.002594 0.45476 12.1019
162 3LVW GSH 0.002675 0.44757 12.1019
163 2RDQ AKG 0.00198 0.43522 12.1019
164 5H9Q TD2 0.000001005 0.55491 12.2581
165 2E56 MYR 0.0009743 0.48789 12.5
166 4WVW SLT 0.00002127 0.47069 12.5
167 1X0P FAD 0.002738 0.41713 12.5874
168 1IS3 LAT 0.000004373 0.54457 12.5926
169 1MJJ HAL 0.004056 0.43747 14.0127
170 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 0.01561 0.42507 14.0127
171 3ZXE PGZ 0.000000434 0.60155 14.2857
172 1OJK GLC BGC 0.0009872 0.41927 14.6497
173 4R38 RBF 0.004372 0.42799 15
174 2IXC TRH 0.0127 0.42259 15.2866
175 1C1L GAL BGC 0.000006347 0.48366 16.0584
176 1SLT NDG GAL 0.00006207 0.48877 16.4179
177 5A65 TPP 0.002257 0.4241 17.1975
178 1VYF OLA 0.003266 0.43947 20.7407
179 4DQ2 BTX 0.01081 0.42307 21.0191
180 3GD9 GLC BGC BGC BGC 0.001216 0.44042 21.6561
181 3VQ2 LP4 LP5 MYR DAO 0.002685 0.46398 24.3056
Pocket No.: 2; Query (leader) PDB : 3QRC; Ligand: SCR; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 3qrc.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4AZP A9M 0.002868 0.43276 None
2 1GU3 BGC BGC BGC BGC BGC 0.01098 0.40031 2.01342
3 1V9T SIN ALA PRO ALA NIT 0.006478 0.40564 4.4586
4 5IQD RIO 0.009639 0.44145 5.73248
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