Receptor
PDB id Resolution Class Description Source Keywords
2VDF 1.95 Å NON-ENZYME: OTHER STRUCTURE OF THE OPCA ADHESION FROM NEISSERIA MENINGITIDIS D BY CRYSTALLIZATION FROM THE CUBIC MESOPHASE NEISSERIA MENINGITIDIS INVASIN ADHESIN BETA BARREL OUTER MEMBRANE MEMBRANE PROT
Ref.: IN MESO CRYSTAL STRUCTURE AND DOCKING SIMULATIONS S ALTERNATIVE PROTEOGLYCAN BINDING SITE IN THE OPCA O 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 D BY CRYSTALLIZATION FROM THE CUBIC MESOPHASE NEISSERIA MENINGITIDIS INVASIN ADHESIN BETA BARREL OUTER MEMBRANE MEMBRANE PROT
Ref.: IN MESO CRYSTAL STRUCTURE AND DOCKING SIMULATIONS S ALTERNATIVE PROTEOGLYCAN BINDING SITE IN THE OPCA O 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 1610 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 1331 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 1144 families.
1 2VDF - OCT C8 H18 CCCCCCCC
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OCT; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 OCT 1 1
2 D10 0.909091 1
3 LFA 0.909091 1
4 R16 0.909091 1
5 TWT 0.909091 1
6 MYS 0.909091 1
7 C14 0.909091 1
8 UND 0.909091 1
9 8K6 0.909091 1
10 D12 0.909091 1
11 DD9 0.909091 1
12 TRD 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 UNA 0.454545 0.733333
21 OCD 0.454545 0.733333
22 7CL 0.4375 0.6
23 5BR 0.4375 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: OCT; Similar ligands found: 197
No: Ligand Similarity coefficient
1 HE4 1.0000
2 BHL 1.0000
3 BHL BHL 1.0000
4 PG0 1.0000
5 16D 0.9967
6 AE3 0.9879
7 HE2 0.9779
8 266 0.9721
9 AG2 0.9650
10 OC9 0.9627
11 NSD 0.9617
12 3OL 0.9612
13 3OM 0.9612
14 1KA 0.9593
15 5XA 0.9554
16 MHN 0.9519
17 O8Y 0.9501
18 HPN 0.9474
19 YIV 0.9469
20 ACA 0.9466
21 KQY 0.9462
22 BHH 0.9450
23 N6C 0.9446
24 NTU 0.9429
25 SHV 0.9425
26 HTX 0.9392
27 ODI 0.9346
28 4SD 0.9345
29 ORN 0.9340
30 PG3 0.9325
31 6NA 0.9318
32 DIA 0.9310
33 SPD 0.9295
34 SHO 0.9294
35 MET 0.9289
36 SIN 0.9284
37 IXW 0.9280
38 NBN 0.9275
39 DAV 0.9275
40 NMH 0.9256
41 LYS 0.9242
42 VKC 0.9241
43 SSB 0.9221
44 011 0.9219
45 0VT 0.9218
46 AJ3 0.9200
47 HX2 0.9200
48 HPL 0.9195
49 PUT 0.9188
50 OCA 0.9187
51 7BC 0.9172
52 4HA 0.9170
53 1SP 0.9169
54 49F 0.9166
55 0L1 0.9166
56 9J3 0.9152
57 NWH 0.9150
58 MED 0.9136
59 XRG 0.9131
60 NLE 0.9130
61 OEG 0.9125
62 GLU 0.9118
63 AKG 0.9113
64 6XA 0.9109
65 S8V 0.9096
66 NF3 0.9091
67 GUA 0.9091
68 B3M 0.9090
69 PE9 0.9087
70 AML 0.9086
71 GLY GLY 0.9080
72 OGA 0.9078
73 LEA 0.9077
74 M1T 0.9073
75 GLN 0.9071
76 K6V 0.9066
77 98J 0.9057
78 DQY 0.9042
79 URP 0.9036
80 ONH 0.9026
81 650 0.9024
82 ONL 0.9021
83 2CO 0.8998
84 MEQ 0.8985
85 DLY 0.8980
86 DGL 0.8976
87 OKG 0.8974
88 ENW 0.8970
89 ABU 0.8965
90 AL0 0.8959
91 MSE 0.8955
92 SSN 0.8953
93 7C3 0.8950
94 MPJ 0.8948
95 LYN 0.8943
96 G3P 0.8922
97 ENV 0.8914
98 EOU 0.8910
99 CCU 0.8907
100 64Z 0.8906
101 MLZ 0.8906
102 PGH 0.8899
103 X1R 0.8890
104 TEG 0.8888
105 MHO 0.8888
106 BUB 0.8885
107 3HG 0.8883
108 GPJ 0.8880
109 GOJ 0.8877
110 UN1 0.8874
111 13P 0.8868
112 3SS 0.8863
113 IP8 0.8862
114 SLZ 0.8860
115 ZGL 0.8860
116 GLY ALA 0.8858
117 Q9Z 0.8857
118 1SH 0.8847
119 1H1 0.8845
120 1GP 0.8842
121 DE5 0.8841
122 XYL 0.8838
123 DPF 0.8829
124 XLS 0.8829
125 ETX 0.8828
126 KMT 0.8827
127 3YP 0.8825
128 KMH 0.8824
129 G3H 0.8819
130 R9M 0.8791
131 DGN 0.8791
132 FW5 0.8790
133 OOG 0.8780
134 SKJ 0.8776
135 GP9 0.8776
136 DPJ 0.8773
137 CUW 0.8771
138 GRQ 0.8766
139 GVA 0.8761
140 LTL 0.8760
141 BNF 0.8758
142 HGA 0.8755
143 H95 0.8750
144 2HG 0.8750
145 AT3 0.8748
146 9ON 0.8748
147 SGL 0.8747
148 CCE 0.8745
149 2IT 0.8744
150 URO 0.8744
151 11C 0.8737
152 CLT 0.8735
153 RBL 0.8733
154 DZA 0.8728
155 TCA 0.8725
156 8SZ 0.8717
157 3S5 0.8714
158 ARG 0.8710
159 CCD 0.8710
160 7UC 0.8708
161 CYX 0.8705
162 PSE 0.8705
163 RB5 0.8703
164 LUQ 0.8700
165 129 0.8697
166 2FM 0.8694
167 XAP 0.8691
168 GPF 0.8689
169 DIR 0.8689
170 OHJ 0.8687
171 PML 0.8683
172 CHH 0.8679
173 PKU 0.8677
174 KNA 0.8675
175 4TB 0.8674
176 O45 0.8668
177 7XA 0.8657
178 S2G 0.8655
179 MEV 0.8653
180 GGL 0.8645
181 258 0.8644
182 HNE 0.8625
183 NM2 0.8616
184 NM3 0.8616
185 4LR 0.8616
186 DAR 0.8609
187 YRL 0.8608
188 SME 0.8608
189 268 0.8602
190 I38 0.8591
191 DHM 0.8587
192 HL5 0.8586
193 AHN 0.8584
194 HC4 0.8570
195 ACH 0.8562
196 PRA 0.8555
197 9GB 0.8548
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VDF; Ligand: OCT; 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: 2vdf.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
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