Receptor
PDB id Resolution Class Description Source Keywords
4FP2 2.05 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF THE NANB SIALIDASE FROM STREPTOCOCCUS P IN COMPLEX WITH 2[(CYCLOHEXYLMETHYL)AMMONIO]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
IJ6 A:701;
 Valid;
 none;
 submit data
221.317 C9 H19 N O3 S C1CCC...
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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 (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 2BF6 - SIA C11 H19 N O9 CC(=O)N[C@....
2 2YA8 Ki = 1.77 uM G39 C14 H24 N2 O4 CCC(CC)O[C....
3 2YA7 Ki = 0.72 mM ZMR C12 H20 N4 O7 [H]/N=C(N)....
4 2YA5 - SIA C11 H19 N O9 CC(=O)N[C@....
5 2YA6 Ki = 2 uM DAN C11 H17 N O8 CC(=O)N[C@....
6 7A5X - R7H C18 H30 N4 O8 S CCOCCn1cc(....
7 2VVZ - DAN C11 H17 N O8 CC(=O)N[C@....
8 3H73 - DAN C11 H17 N O8 CC(=O)N[C@....
9 3H72 - SIA C11 H19 N O9 CC(=O)N[C@....
10 4FP2 - IJ6 C9 H19 N O3 S C1CCC(CC1)....
11 2VW1 Ki = 0.3 mM DAN C11 H17 N O8 CC(=O)N[C@....
12 6QZH Kd = 3 nM JLW C22 H29 N5 O5 S Cc1ccc(c(c....
13 4X49 ic50 = 0.0296 mM G39 C14 H24 N2 O4 CCC(CC)O[C....
14 1SLI - DAN C11 H17 N O8 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IJ6; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 IJ6 1 1
2 NHE 0.422222 0.94
3 LUQ 0.414634 0.728814
Similar Ligands (3D)
Ligand no: 1; Ligand: IJ6; Similar ligands found: 169
No: Ligand Similarity coefficient
1 D53 0.9652
2 3CX 0.9531
3 BSA 0.9412
4 0V7 0.9409
5 IJ1 0.9402
6 JKK 0.9385
7 LPB 0.9356
8 0V8 0.9351
9 LPA 0.9341
10 5PV 0.9300
11 GHQ 0.9283
12 9J6 0.9207
13 0QA 0.9197
14 KPV 0.9174
15 7HV 0.9173
16 MFY 0.9164
17 IJ4 0.9161
18 OJD 0.9139
19 WA1 0.9138
20 M3L 0.9132
21 RB7 0.9098
22 6P3 0.9067
23 CT0 0.9065
24 D8I 0.9061
25 DAR 0.9054
26 72D 0.9046
27 HPK 0.9045
28 FHV 0.9044
29 EYJ 0.9043
30 HPZ 0.9040
31 HAR 0.9036
32 D4G 0.9025
33 T03 0.9019
34 HSA 0.9018
35 JX7 0.9015
36 ARG 0.9005
37 CIR 0.9004
38 S0A 0.9001
39 BSU 0.8998
40 5TO 0.8997
41 HRG 0.8996
42 PHQ DAL 0.8988
43 IAR 0.8983
44 ZE7 0.8982
45 NPI 0.8982
46 3KJ 0.8979
47 PA5 0.8960
48 MLY 0.8959
49 11X 0.8958
50 DA2 0.8953
51 0H9 0.8951
52 PMV 0.8949
53 XRS 0.8948
54 6C4 0.8947
55 6C8 0.8947
56 4FC 0.8942
57 4JK 0.8938
58 HL6 0.8937
59 BX4 0.8926
60 ALY 0.8924
61 D26 0.8917
62 API 0.8917
63 8V8 0.8915
64 N9M 0.8911
65 STV 0.8904
66 TPM 0.8901
67 EXY 0.8900
68 EPE 0.8895
69 GGB 0.8894
70 4BX 0.8894
71 OLU 0.8886
72 GVA 0.8884
73 D25 0.8878
74 KLS 0.8877
75 HPX 0.8874
76 WT2 0.8874
77 PQM 0.8866
78 PML 0.8862
79 S0B 0.8856
80 DNN 0.8855
81 PHQ ALA 0.8854
82 3GZ 0.8850
83 245 0.8844
84 GOE 0.8843
85 BC5 0.8841
86 TEG 0.8839
87 NFZ 0.8837
88 5SP 0.8835
89 VFJ 0.8833
90 8YH 0.8828
91 3D3 0.8823
92 RDV 0.8822
93 CLT 0.8817
94 K0G 0.8813
95 F6R 0.8812
96 RGP 0.8806
97 DHH 0.8805
98 KNA 0.8804
99 ILO 0.8802
100 1EB 0.8802
101 VUR 0.8802
102 26P 0.8797
103 27K 0.8792
104 KAP 0.8791
105 6PG 0.8788
106 MKN 0.8782
107 72E 0.8781
108 DG6 0.8779
109 GB5 0.8779
110 SNR 0.8778
111 C1E 0.8777
112 DTB 0.8776
113 M5P 0.8771
114 AHL 0.8770
115 6HN 0.8764
116 SX2 0.8764
117 ENV 0.8760
118 HNM 0.8760
119 4KJ 0.8754
120 3IB 0.8753
121 5RP 0.8745
122 MGB 0.8743
123 NOT 0.8742
124 WA2 0.8742
125 LJ1 0.8740
126 REG 0.8740
127 IPL 0.8734
128 YIH 0.8731
129 5O5 0.8731
130 NMM 0.8729
131 J4K 0.8729
132 3S9 0.8727
133 Q86 0.8723
134 Z3R 0.8723
135 NRG 0.8723
136 VFM 0.8718
137 4DI 0.8708
138 ZZU 0.8698
139 NNH 0.8678
140 LJ2 0.8676
141 19N 0.8670
142 VGS 0.8670
143 CIU 0.8664
144 1Q1 0.8664
145 BTN 0.8661
146 N8C 0.8657
147 EEK 0.8655
148 P4T 0.8654
149 LR8 0.8644
150 EYY 0.8644
151 IMI 0.8641
152 BCH 0.8638
153 STL 0.8633
154 L06 0.8632
155 4Z0 0.8630
156 ZEA 0.8630
157 G1L 0.8623
158 ENW 0.8623
159 5ER 0.8602
160 ESJ 0.8596
161 G3M 0.8592
162 FB6 0.8588
163 RHC 0.8572
164 397 0.8566
165 6CL 0.8556
166 AOY 0.8556
167 613 0.8553
168 NAL 0.8536
169 BTQ 0.8520
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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