Receptor
PDB id Resolution Class Description Source Keywords
2VDF 1.95 Å NON-ENZYME: OTHER STRUCTURE OF THE OPCA ADHESION FROM NEISSERIA MENINGITIDIS DETERMINED BY CRYSTALLIZATION FROM THE CUBIC MESOPHASE NEISSERIA MENINGITIDIS INVASIN ADHESIN BETA BARREL OUTER MEMBRANE MEMBRANE PROTEIN
Ref.: IN MESO CRYSTAL STRUCTURE AND DOCKING SIMULATIONS SUGGEST AN ALTERNATIVE PROTEOGLYCAN BINDING SITE IN THE OPCA OUTER MEMBRANE ADHESIN. PROTEINS V. 71 24 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OCT A:1254;
Valid;
none;
submit data
114.229 C8 H18 CCCCC...
SO4 A:1255;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2VDF 1.95 Å NON-ENZYME: OTHER STRUCTURE OF THE OPCA ADHESION FROM NEISSERIA MENINGITIDIS DETERMINED BY CRYSTALLIZATION FROM THE CUBIC MESOPHASE NEISSERIA MENINGITIDIS INVASIN ADHESIN BETA BARREL OUTER MEMBRANE MEMBRANE PROTEIN
Ref.: IN MESO CRYSTAL STRUCTURE AND DOCKING SIMULATIONS SUGGEST AN ALTERNATIVE PROTEOGLYCAN BINDING SITE IN THE OPCA OUTER MEMBRANE ADHESIN. PROTEINS V. 71 24 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 2VDF - OCT C8 H18 CCCCCCCC
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 2VDF - OCT C8 H18 CCCCCCCC
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 2VDF - OCT C8 H18 CCCCCCCC
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OCT; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 OCT 1 1
2 TWT 0.909091 1
3 UND 0.909091 1
4 LFA 0.909091 1
5 D10 0.909091 1
6 R16 0.909091 1
7 8K6 0.909091 1
8 TRD 0.909091 1
9 C14 0.909091 1
10 MYS 0.909091 1
11 D12 0.909091 1
12 DD9 0.909091 1
13 HP6 0.818182 0.916667
14 HEX 0.7 0.833333
15 IHD 0.555556 0.733333
16 LNK 0.545455 0.666667
17 UPL 0.47619 0.923077
18 OYA 0.47619 0.733333
19 8YP 0.454545 0.733333
20 OCD 0.454545 0.733333
21 UNA 0.454545 0.733333
22 5BR 0.4375 0.6
23 7CL 0.4375 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VDF; Ligand: OCT; Similar sites found: 266
This union binding pocket(no: 1) in the query (biounit: 2vdf.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4DSU BZI 0.00006725 0.47599 None
2 4NPT 017 0.002952 0.4478 None
3 1CLU DBG 0.001073 0.44558 None
4 1RZX ACE VAL LYS GLU SER LEU VAL 0.01074 0.4308 None
5 4HEQ FMN 0.008209 0.41297 None
6 2JIG PD2 0.0135 0.41774 0.892857
7 1PN4 HDC 0.000176 0.49083 1.18577
8 2BKA NDP 0.03247 0.41063 1.23967
9 1XK9 P34 0.003228 0.4315 1.39535
10 1M5B BN1 0.01738 0.43264 1.58103
11 4NOS ITU 0.0006186 0.43047 1.58103
12 4MOB ADP 0.00002298 0.53492 1.97628
13 4WUP 3UF 0.0002534 0.52902 1.97628
14 3IES M24 0.0008254 0.48461 1.97628
15 1Z48 FMN 0.007633 0.42065 1.97628
16 1KNR FAD 0.02122 0.42018 1.97628
17 4GV4 MEJ 0.004002 0.41059 1.97628
18 3F6R FMN 0.02033 0.40493 2.02703
19 2AIQ BEN 0.0002791 0.48847 2.1645
20 4YEF 4CQ 0.001421 0.47778 2.24719
21 5LDQ NAP 0.02283 0.41932 2.25989
22 4AGQ P96 0.006428 0.42631 2.28311
23 2XVD AS6 0.0001592 0.51118 2.37154
24 1ED4 IPU 0.001868 0.49937 2.37154
25 2D1S SLU 0.0006777 0.49147 2.37154
26 5T8U LPA 0.0004482 0.472 2.37154
27 1M15 ARG 0.004453 0.45086 2.37154
28 1M15 ADP 0.004453 0.45086 2.37154
29 2QPU QPS 0.001145 0.4473 2.37154
30 1VJY 460 0.00138 0.43971 2.37154
31 2QPU QPU 0.001401 0.43754 2.37154
32 3A16 PXO 0.0004577 0.42501 2.37154
33 1EK6 UPG 0.04487 0.41691 2.37154
34 1RYD GLC 0.00009172 0.41491 2.37154
35 4F4P 0SB 0.01001 0.41431 2.37154
36 2ZD8 MER 0.01361 0.41331 2.37154
37 1RE8 BD2 0.03828 0.41103 2.37154
38 4CSV STI 0.005195 0.40292 2.37154
39 5MM0 GDD 0.008003 0.40208 2.37154
40 2BTM PGA 0.003708 0.45751 2.38095
41 4YMZ 13P 0.006832 0.42552 2.39044
42 5TV6 PML 0.0001934 0.46497 2.5
43 4UTU LRY 0.004382 0.41174 2.62009
44 1JJE BYS 0.001293 0.46487 2.7027
45 3TEG DAH 0.000004279 0.64357 2.7668
46 1LSH PLD 0.00005042 0.54537 2.7668
47 1VCE SAH 0.0001465 0.54108 2.7668
48 1WNG SAH 0.0002412 0.51716 2.7668
49 3JQ3 ADP 0.001388 0.46077 2.7668
50 2YBQ UP2 0.001637 0.44888 2.7668
51 2YBQ SAH 0.0007269 0.44888 2.7668
52 3A7R LAQ 0.002581 0.44409 2.7668
53 1C3X 8IG 0.0006698 0.44351 2.7668
54 3SXF BK5 0.001373 0.42754 2.7668
55 4LOO SB4 0.000851 0.42177 2.7668
56 5DX0 SFG 0.02092 0.42175 2.7668
57 1XPK HMG 0.01975 0.41961 2.7668
58 1XPK CAA 0.009323 0.41603 2.7668
59 2AMV BIN 0.01236 0.41106 2.7668
60 3KRR DQX 0.01881 0.4046 2.7668
61 5UR1 YY9 0.01029 0.40327 2.7668
62 1PJ6 FOL 0.001659 0.40271 2.7668
63 2GQS C2R 0.0002476 0.46774 2.95359
64 5UWA 8ND 0.009636 0.40898 2.95567
65 1IDA 0PO 0.005905 0.41816 3.0303
66 3ESS 18N 0.001036 0.43909 3.04348
67 4ITH RCM 0.0001548 0.50779 3.16206
68 2PNC CLU 0.0003961 0.49461 3.16206
69 5MW4 5JU 0.01171 0.42143 3.16206
70 3JU6 ANP 0.001956 0.42055 3.16206
71 4HY1 19X 0.003022 0.41416 3.16206
72 3V8S 0HD 0.01459 0.40819 3.16206
73 4HWT 1B2 0.03519 0.40397 3.16206
74 4PFC 2QX 0.001044 0.40371 3.16206
75 1VMK GUN 0.003628 0.4035 3.16206
76 1ZIN AP5 0.04695 0.40155 3.22581
77 4NG2 OHN 0.00005588 0.52271 3.26087
78 1LNM DTX 0.003475 0.41912 3.26087
79 5F7Y GLC GAL NAG GAL FUC A2G 0.00004122 0.5422 3.33333
80 5F7N NAG GAL FUC FUC A2G 0.0001066 0.53033 3.33333
81 1WUB OTP 0.01167 0.4103 3.37079
82 3IX8 TX3 0.00001372 0.5987 3.46821
83 4MZQ 1VU 0.009403 0.43117 3.47222
84 3A5Y KAA 0.00001313 0.60004 3.55731
85 3A5Z KAA 0.00001252 0.57703 3.55731
86 1X54 4AD 0.0002302 0.51981 3.55731
87 1G51 AMO 0.0008934 0.50935 3.55731
88 1CBF SAH 0.0003905 0.49009 3.55731
89 1BC5 ACE ASN TRP GLU THR PHE 0.0002307 0.45411 3.55731
90 4UWJ 7L5 0.003883 0.45068 3.55731
91 4UWJ MYA 0.003883 0.45068 3.55731
92 4FE2 AIR 0.0007184 0.4413 3.55731
93 1HXD BTN 0.002648 0.43663 3.55731
94 5FM0 WAQ 0.001418 0.43242 3.55731
95 1X7D ORN 0.006299 0.42607 3.55731
96 2HK5 1BM 0.002815 0.42595 3.55731
97 1YSL COA 0.009331 0.42547 3.55731
98 5C5H 4YB 0.004865 0.42484 3.55731
99 4L9I 8PR 0.008847 0.41973 3.55731
100 1EM6 CP4 0.03088 0.41426 3.55731
101 4AZT LY2 0.01993 0.40832 3.55731
102 2HGS GSH 0.02302 0.40103 3.55731
103 1Q3P GLU ALA GLN THR ARG LEU 0.009809 0.45508 3.66972
104 5LJB RTL 0.004578 0.4292 3.7037
105 1V9A SAH 0.00007693 0.51559 3.76569
106 5A89 FMN 0.0002841 0.54068 3.84615
107 5A89 ADP 0.0002841 0.54068 3.84615
108 1KZN CBN 0.000625 0.45831 3.90244
109 4B2Z P5S 0.0001326 0.52517 3.95257
110 2YNE NHW 0.004255 0.47471 3.95257
111 2YNE YNE 0.004255 0.47471 3.95257
112 3KJD 78P 0.001294 0.4638 3.95257
113 4WNK 453 0.02093 0.42022 3.95257
114 4USF 6UI 0.003773 0.4129 3.95257
115 2C49 ADN 0.04309 0.40263 3.95257
116 5LYH 7B8 0.0003976 0.46798 4.14508
117 4MSG 2C6 0.003519 0.43048 4.14747
118 1K0E TRP 0.0000002782 0.67402 4.34783
119 1ZNY GDP 0.0001038 0.54509 4.34783
120 2F3R G5P 0.002293 0.47593 4.34783
121 4CJN QNZ 0.002011 0.42791 4.34783
122 4WHZ 3NL 0.002044 0.42698 4.34783
123 3HDY FAD 0.01816 0.40785 4.34783
124 3HDY FDA 0.02872 0.40201 4.34783
125 5X1M DHB 0.000171 0.51992 4.74308
126 5X1M THG 0.0001141 0.51173 4.74308
127 3LVW GSH 0.0005603 0.47118 4.74308
128 1IF7 SBR 0.005345 0.44989 4.74308
129 2E0N SAH 0.002691 0.43354 4.74308
130 2OO8 RAJ 0.004437 0.42494 4.74308
131 4QRH 0O2 0.001145 0.4823 4.7619
132 2QZ3 XYP XYP XYP 0.0009866 0.49955 4.86486
133 3SAO DBH 0.00003527 0.48731 5
134 4BUY F37 0.006517 0.42148 5
135 2QHS OCA 0.001728 0.47163 5.06329
136 2YKL NLD 0.00009557 0.46344 5.09259
137 5H9Y BGC BGC BGC BGC 0.000002911 0.627 5.13834
138 5H2U 1N1 0.0002644 0.47882 5.13834
139 2E5A LAQ 0.001022 0.45663 5.13834
140 1PJS SAH 0.0005121 0.45265 5.13834
141 4PJT 2YQ 0.002561 0.4435 5.13834
142 3Q9O NAD 0.003155 0.43565 5.13834
143 2IV3 UDP 0.03599 0.41339 5.13834
144 2A3Z ATP 0.007661 0.41082 5.13834
145 2Q97 ATP 0.01015 0.40769 5.13834
146 5FAG PPI 0.01065 0.40736 5.13834
147 3KEE 30B 0.02411 0.40174 5.26316
148 1VPM COA 0.02472 0.41066 5.32544
149 4TW7 37K 0.003547 0.41658 5.46875
150 4IEN GDP 0.0002216 0.45311 5.52147
151 4CS4 ANP 0.0004597 0.52927 5.5336
152 4CS4 AXZ 0.0005794 0.52927 5.5336
153 4P5Z Q7M 0.0009812 0.44797 5.5336
154 5X8G S0N 0.005888 0.43198 5.5336
155 1BUC FAD 0.01402 0.42707 5.5336
156 1REO FAD 0.02406 0.41258 5.5336
157 1LVG 5GP 0.004808 0.46076 5.55556
158 1XPM HMG 0.007081 0.4361 5.55556
159 4X6F 3XU 0.002235 0.45857 5.71429
160 4YBN FAD 0.007317 0.41802 5.80357
161 4Y24 TD2 0.00005075 0.55403 5.84416
162 1EX7 5GP 0.001882 0.46555 5.91398
163 4OHU NAD 0.0443 0.44256 5.92885
164 4OHU 2TK 0.0443 0.44256 5.92885
165 4BVA T3 0.009002 0.43132 5.92885
166 5LRT ADP 0.002154 0.42962 5.92885
167 4OYA 1VE 0.002316 0.42957 5.92885
168 5E5U 1PS 0.0001572 0.40161 5.92885
169 5U98 1KX 0.02844 0.42948 6.06061
170 5L2J 6UL 0.00017 0.54408 6.12245
171 5L2J 70E 0.000179 0.54408 6.12245
172 4Z9D NAD 0.00427 0.43126 6.28571
173 1GT4 UNA 0.0002063 0.43938 6.28931
174 1KGI T4A 0.00006315 0.54222 6.29921
175 2Y6Q I7T 0.0001726 0.56268 6.32411
176 4WOE ADP 0.0003971 0.48347 6.32411
177 1NCQ W11 0.0003328 0.46532 6.32411
178 1I1E DM2 0.0001546 0.45224 6.32411
179 1WOR RED 0.000588 0.44632 6.32411
180 4ANW O92 0.001041 0.43565 6.32411
181 2C78 PUL 0.005004 0.42638 6.32411
182 3UCL NAP 0.006051 0.42503 6.32411
183 4XLI 1N1 0.002386 0.41934 6.32411
184 2J7T 274 0.01683 0.40855 6.32411
185 2WSA 646 0.03674 0.40632 6.32411
186 2WSA MYA 0.03674 0.40632 6.32411
187 3HAZ FAD 0.03604 0.40566 6.32411
188 2GC0 PAN 0.003504 0.43704 6.38298
189 3E9I XAH 0.0005682 0.46839 6.71937
190 2O3Z AI7 0.02188 0.43883 6.71937
191 5W4W 9WG 0.001097 0.43859 6.71937
192 2XIQ MLC 0.02351 0.42989 6.71937
193 3NZK C90 0.02182 0.42733 6.71937
194 1YKF NAP 0.02346 0.42406 6.71937
195 4TWP AXI 0.002938 0.40919 6.71937
196 1TED MYR 0.0461 0.40172 6.71937
197 1AKV FMN 0.003973 0.4321 6.80272
198 1MDC PLM 0.005692 0.40948 6.81818
199 5F3I 5UJ 0.004231 0.4471 7.11462
200 2GJP BGC GLC DAF GLC GLC GLC DAF 0.0222 0.44596 7.11462
201 1U6R ADP 0.00106 0.44416 7.11462
202 1VRP ADP 0.004493 0.43773 7.11462
203 2YAK OSV 0.00586 0.42848 7.11462
204 1J0D 5PA 0.02096 0.4126 7.11462
205 1XNK XS2 0.002151 0.42895 7.14286
206 3NEM AMO 0.0003257 0.48631 7.50988
207 3LXK MI1 0.008308 0.44498 7.50988
208 5VFC 9BA 0.001732 0.42372 7.50988
209 3B82 NAD 0.004947 0.4204 7.50988
210 2J3M ATP 0.002318 0.4061 7.50988
211 2J3M PRI 0.002405 0.40532 7.50988
212 4PAB THG 0.0005196 0.483 7.90514
213 3JWT JI5 0.00305 0.4663 7.90514
214 3JWT H4B 0.00305 0.4663 7.90514
215 5VAD 91Y 0.0009289 0.48927 8.3004
216 5VAD PRO 0.000361 0.48927 8.3004
217 1S4M LUM 0.005253 0.46684 8.3004
218 3GD9 GLC BGC BGC BGC 0.0004362 0.43387 8.3004
219 5DQ8 FLF 0.0003554 0.47093 8.33333
220 5LX6 78P 0.0006153 0.45077 8.37696
221 2IXC TRH 0.0009387 0.43124 8.41584
222 3ZO7 K6H 0.003789 0.40062 8.51064
223 1NYW DAU 0.002758 0.40716 8.62944
224 4GID 0GH 0.0008008 0.46291 8.69565
225 1SL3 170 0.01211 0.42059 8.69565
226 2J73 GLC GLC GLC GLC 0.004817 0.43741 8.73786
227 2D7I UDP 0.007376 0.41135 9.09091
228 2RCU BUJ 0.0005108 0.46186 9.48617
229 2OFV 242 0.004919 0.42743 9.48617
230 1GQG DCD 0.004429 0.40555 9.48617
231 1ZY5 ANP 0.008643 0.40532 9.48617
232 4N1T 2GD 0.005441 0.43449 10.0629
233 5H9P TD2 0.00004683 0.50831 10.1266
234 1O44 852 0.03086 0.42259 10.1852
235 3H0L ADP 0.00132 0.4222 10.2767
236 3OZ2 FAD 0.03339 0.405 10.2767
237 5XLY C2E 0.007681 0.40306 10.5263
238 3CBC DBS 0.00001526 0.50985 10.6061
239 1REQ DCA 0.02729 0.44929 10.6719
240 5HWV MBN 0.001329 0.42205 10.7692
241 4WNB 4BN 0.004718 0.42143 10.8527
242 3HCH RSM 0.002151 0.4036 10.9589
243 4V15 PLP 0.0006979 0.44741 11.0672
244 1OPB RET 0.00136 0.46604 11.194
245 1RYA GDP 0.002279 0.4662 11.25
246 4QYN RTL 0.002372 0.4556 11.2782
247 2BYS LOB 0.009302 0.47107 11.4537
248 1OUK 084 0.004889 0.43182 11.4625
249 43CA NPO 0.0215 0.41031 11.5044
250 3EM0 CHD 0.003664 0.46565 11.5942
251 5EYW PGA 0.006136 0.42389 11.6466
252 3FW4 CAQ 0.0001176 0.49107 11.7978
253 5D48 L96 0.0001925 0.49634 11.8577
254 1S16 ANP 0.02856 0.42175 11.8577
255 4IPH 1FJ 0.00514 0.45873 12.1951
256 4U0I 0LI 0.006855 0.40602 12.253
257 1YEJ PNF 0.01303 0.4232 12.7854
258 2AZ5 307 0.0001233 0.46865 13.5135
259 1W96 S1A 0.001392 0.43487 13.834
260 1EYQ NAR 0.02113 0.40639 15.7658
261 5XDT ZI7 0.0005564 0.41066 15.9091
262 4PL8 ATP 0.009412 0.40779 16.4384
263 3B96 FAD 0.02301 0.40282 20.1581
264 2A40 ATP 0.01128 0.40232 25
265 1NB9 ADP 0.00756 0.46728 29.2517
266 1NB9 RBF 0.00756 0.46728 29.2517
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