Receptor
PDB id Resolution Class Description Source Keywords
4FOW 2.1 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF THE NANB SIALIDASE FROM STREPTOCOCCUS P IN COMPLEX WITH 3-AMMONIOPROPANE-1-SULFONATE STREPTOCOCCUS PNEUMONIAE HYDROLASE INTRAMOLECULAR TRANS-SIALIDASE GLYCOSIDASE DRUGNEURAMINIDASE HYDROLASE-INHIBITOR COMPLEX
Ref.: SYNTHESIS AND STRUCTURAL CHARACTERISATION OF SELECT NON-CARBOHYDRATE-BASED INHIBITORS OF BACTERIAL SIAL CHEMBIOCHEM V. 13 2374 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A20 A:701;
Valid;
none;
submit data
139.173 C3 H9 N O3 S C(CN)...
DMS A:702;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2VW1 2.39 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF THE NANB SIALIDASE FROM STREPTOCOCCUS P STREPTOCOCCUS PNEUMONIAE HYDROLASE SIALIDASE NEURAMINIDASE VIRULENCE FACTOR DRUG
Ref.: CRYSTAL STRUCTURE OF THE NANB SIALIDASE FROM STREPT PNEUMONIAE J.MOL.BIOL. V. 384 436 2008
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 4FPE - 0H9 C10 H15 N O4 S COc1ccc(cc....
2 4FPH - 0V7 C9 H12 F N O3 S c1cc(cc(c1....
3 2JKB - SKD C11 H17 N O8 CC(=O)N[C@....
4 4FPF ic50 = 38.9 uM JKK C9 H12 Cl N O3 S c1cc(cc(c1....
5 4FOQ - TAU C2 H7 N O3 S C(CS(=O)(=....
6 4FPC - MFY C9 H12 Cl N O3 S c1cc(ccc1C....
7 4FOY - D53 C9 H13 N O3 S c1ccc(cc1)....
8 4FPL - 7HV C9 H11 Cl2 N O3 S c1cc(c(cc1....
9 4FOW - A20 C3 H9 N O3 S C(CN)CS(=O....
10 4FPJ - D8I C10 H15 N O4 S COc1cccc(c....
11 4FPK ic50 = 57.4 uM IJ1 C10 H15 N O3 S Cc1cccc(c1....
12 4FQ4 - IJ4 C10 H14 F N O3 S Cc1cc(ccc1....
13 4FPY - 0V8 C9 H12 Br N O3 S c1cc(cc(c1....
14 4FP2 - IJ6 C9 H19 N O3 S C1CCC(CC1)....
15 2VW1 Ki = 0.3 mM DAN C11 H17 N O8 CC(=O)N[C@....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 4FPE - 0H9 C10 H15 N O4 S COc1ccc(cc....
2 4FPH - 0V7 C9 H12 F N O3 S c1cc(cc(c1....
3 2JKB - SKD C11 H17 N O8 CC(=O)N[C@....
4 4FPF ic50 = 38.9 uM JKK C9 H12 Cl N O3 S c1cc(cc(c1....
5 4FOQ - TAU C2 H7 N O3 S C(CS(=O)(=....
6 4FPC - MFY C9 H12 Cl N O3 S c1cc(ccc1C....
7 4FOY - D53 C9 H13 N O3 S c1ccc(cc1)....
8 4FPL - 7HV C9 H11 Cl2 N O3 S c1cc(c(cc1....
9 4FOW - A20 C3 H9 N O3 S C(CN)CS(=O....
10 4FPJ - D8I C10 H15 N O4 S COc1cccc(c....
11 4FPK ic50 = 57.4 uM IJ1 C10 H15 N O3 S Cc1cccc(c1....
12 4FQ4 - IJ4 C10 H14 F N O3 S Cc1cc(ccc1....
13 4FPY - 0V8 C9 H12 Br N O3 S c1cc(cc(c1....
14 4FP2 - IJ6 C9 H19 N O3 S C1CCC(CC1)....
15 2VW1 Ki = 0.3 mM DAN C11 H17 N O8 CC(=O)N[C@....
50% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 2VK6 - DAN C11 H17 N O8 CC(=O)N[C@....
2 2JKB - SKD C11 H17 N O8 CC(=O)N[C@....
3 4FPF ic50 = 38.9 uM JKK C9 H12 Cl N O3 S c1cc(cc(c1....
4 4FOQ - TAU C2 H7 N O3 S C(CS(=O)(=....
5 4FPC - MFY C9 H12 Cl N O3 S c1cc(ccc1C....
6 4FOY - D53 C9 H13 N O3 S c1ccc(cc1)....
7 4FPL - 7HV C9 H11 Cl2 N O3 S c1cc(c(cc1....
8 4FOW - A20 C3 H9 N O3 S C(CN)CS(=O....
9 4FPJ - D8I C10 H15 N O4 S COc1cccc(c....
10 4FPK ic50 = 57.4 uM IJ1 C10 H15 N O3 S Cc1cccc(c1....
11 4FQ4 - IJ4 C10 H14 F N O3 S Cc1cc(ccc1....
12 4FPY - 0V8 C9 H12 Br N O3 S c1cc(cc(c1....
13 4X6K ic50 = 0.00487 mM 3XR C8 H15 N2 O5 CC(=O)N[C@....
14 4X47 ic50 = 1.41 mM DAN C11 H17 N O8 CC(=O)N[C@....
15 4X4A Ki = 2.37 mM SKD C11 H17 N O8 CC(=O)N[C@....
16 4YW5 - G39 C14 H24 N2 O4 CCC(CC)O[C....
17 4YW2 Kd = 1.6 mM GAL SIA n/a n/a
18 5F9T - SFJ C11 H17 F2 N O8 CC(=O)N[C@....
19 4YW3 - DAN C11 H17 N O8 CC(=O)N[C@....
20 4YW1 - SIA C11 H19 N O9 CC(=O)N[C@....
21 4YZ4 - SIA C11 H19 N O9 CC(=O)N[C@....
22 4YZ5 Kd = 1.48 mM GLC GAL SIA n/a n/a
23 4SLI - CNP C14 H23 N O8 CC(=O)N[C@....
24 3SLI - SKD C11 H17 N O8 CC(=O)N[C@....
25 2SLI - SKD C11 H17 N O8 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: A20; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 A20 1 1
2 TAU 0.631579 0.883721
3 8X3 0.428571 0.711111
4 COM 0.409091 0.780488
5 9SB 0.409091 0.714286
Similar Ligands (3D)
Ligand no: 1; Ligand: A20; Similar ligands found: 215
No: Ligand Similarity coefficient
1 OPE 1.0000
2 PGA 0.9828
3 CHT 0.9742
4 P7I 0.9672
5 X1S 0.9655
6 2HE 0.9651
7 ETM 0.9585
8 TB6 0.9527
9 PAE 0.9526
10 SAT 0.9512
11 G3P 0.9509
12 7VD 0.9486
13 LEA 0.9472
14 1SH 0.9472
15 S0H 0.9471
16 ODV 0.9457
17 MPD 0.9449
18 EFS 0.9442
19 3PP 0.9421
20 POA 0.9414
21 VX 0.9413
22 1GP 0.9411
23 CP 0.9367
24 ABU 0.9347
25 SIN 0.9342
26 LLQ 0.9336
27 SSN 0.9320
28 HX2 0.9318
29 PCT 0.9307
30 BAE 0.9307
31 H95 0.9306
32 PAH 0.9303
33 FJO 0.9289
34 FUM 0.9264
35 XPO 0.9230
36 SPV 0.9229
37 IVA 0.9227
38 PEP 0.9221
39 13P 0.9221
40 BUB 0.9193
41 BTL 0.9188
42 MLI 0.9183
43 MAE 0.9175
44 ORN 0.9169
45 0V5 0.9164
46 MLA 0.9160
47 1SP 0.9156
48 MDN 0.9149
49 PPV 0.9141
50 PSE 0.9138
51 G3H 0.9123
52 A8C 0.9121
53 HSM 0.9106
54 POP 0.9106
55 PGH 0.9102
56 PPR 0.9096
57 ILE 0.9091
58 3SL 0.9088
59 DSS 0.9084
60 HDA 0.9078
61 3HL 0.9076
62 GP9 0.9070
63 PLU 0.9068
64 4MV 0.9062
65 BUA 0.9057
66 BMD 0.9055
67 GZ3 0.9051
68 ACH 0.9049
69 9X7 0.9045
70 9YL 0.9044
71 LTL 0.9034
72 98J 0.9031
73 PIS 0.9030
74 3OM 0.9019
75 GG6 0.9018
76 DQY 0.9018
77 HTX 0.9015
78 DMG 0.9014
79 ITU 0.9013
80 2PN 0.9009
81 LMR 0.9006
82 SGL 0.9005
83 IXW 0.9005
84 1DU 0.9005
85 2EH 0.8999
86 ASN 0.8990
87 1DQ 0.8989
88 PEQ 0.8988
89 6NA 0.8987
90 1SA 0.8985
91 MET 0.8984
92 NVA 0.8978
93 PRO 0.8977
94 HSE 0.8976
95 HCS 0.8975
96 SHO 0.8970
97 CCD 0.8969
98 GPJ 0.8966
99 PUT 0.8965
100 3HR 0.8964
101 AAE 0.8964
102 VKC 0.8964
103 BAL 0.8960
104 IPU 0.8957
105 ICF 0.8955
106 ASP 0.8954
107 LEU 0.8953
108 PMB 0.8947
109 CMS 0.8944
110 IHG 0.8940
111 TAR 0.8935
112 1DV 0.8930
113 2RH 0.8928
114 DAV 0.8921
115 CYX 0.8918
116 4LR 0.8917
117 NMG 0.8911
118 3SS 0.8910
119 MLT 0.8909
120 KVV 0.8906
121 MSF 0.8905
122 BU4 0.8898
123 SHF 0.8897
124 IP8 0.8897
125 1KA 0.8896
126 SLP 0.8892
127 MED 0.8882
128 OAA 0.8877
129 CHH 0.8867
130 HE2 0.8862
131 GLU 0.8862
132 HYP 0.8858
133 RTK 0.8853
134 O8Y 0.8851
135 GPF 0.8848
136 PE9 0.8845
137 CSS 0.8844
138 BXO 0.8842
139 NM3 0.8840
140 8K2 0.8840
141 GLN 0.8839
142 9X6 0.8832
143 P2D 0.8829
144 MTG 0.8827
145 NLE 0.8814
146 OKG 0.8809
147 MLM 0.8808
148 FB2 0.8806
149 XUL 0.8794
150 DGL 0.8791
151 MZ0 0.8789
152 69O 0.8787
153 TEO 0.8786
154 PYC 0.8786
155 SRT 0.8785
156 GLY ALA 0.8785
157 AT3 0.8781
158 GUA 0.8781
159 MPH 0.8780
160 49F 0.8779
161 9ON 0.8770
162 COI 0.8768
163 CRN 0.8767
164 CCE 0.8766
165 ETX 0.8759
166 SAR 0.8758
167 JYD 0.8753
168 129 0.8750
169 2CO 0.8749
170 PG0 0.8746
171 XAP 0.8744
172 7WG 0.8736
173 AML 0.8731
174 GLY GLY 0.8727
175 MSE 0.8725
176 DTL 0.8724
177 OEG 0.8716
178 273 0.8716
179 4HA 0.8712
180 DAB 0.8710
181 ONL 0.8707
182 FQI 0.8705
183 UGC 0.8703
184 DAS 0.8696
185 XLS 0.8696
186 3S5 0.8682
187 RBL 0.8676
188 AKG 0.8676
189 0VT 0.8671
190 C21 0.8670
191 AL0 0.8666
192 XBT 0.8660
193 ZBT 0.8658
194 TZL 0.8658
195 ITN 0.8656
196 BHH 0.8646
197 HVQ 0.8640
198 CIZ 0.8636
199 IOM 0.8633
200 5XA 0.8624
201 VAH 0.8606
202 XYL 0.8605
203 FW5 0.8605
204 FBJ 0.8597
205 KVP 0.8588
206 G2H 0.8584
207 0OC 0.8577
208 40E 0.8565
209 2FT 0.8546
210 CXF 0.8541
211 152 0.8540
212 JZ7 0.8540
213 ROR 0.8523
214 A09 0.8519
215 MD0 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VW1; Ligand: DAN; 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: 2vw1.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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