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Receptor
PDB id Resolution Class Description Source Keywords
2W68 2.5 Å EC: 3.2.1.18 ENHANCING THE RECEPTOR AFFINITY OF THE SIALIC ACID-BINDING DOMAIN OF VIBRIO CHOLERAE SIALIDASE THROUGH MULTIVALENCY VIBRIO CHOLERAE CBM CALCIUM SECRETED HYDROLASE GLYCOSIDASE SIALIC ACID CARBOHYDRATE-BINDING-DOMAIN
Ref.: ENHANCING THE RECEPTOR AFFINITY OF THE SIALIC ACID-BINDING DOMAIN OF VIBRIO CHOLERAE SIALIDASE THROUGH MULTIVALENCY J.BIOL.CHEM. V. 284 7339 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1211;
Invalid;
none;
submit data
40.078 Ca [Ca+2...
SIA GAL BGC A:1217;
B:1217;
C:1216;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 18 uM
632.545 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2W68 2.5 Å EC: 3.2.1.18 ENHANCING THE RECEPTOR AFFINITY OF THE SIALIC ACID-BINDING DOMAIN OF VIBRIO CHOLERAE SIALIDASE THROUGH MULTIVALENCY VIBRIO CHOLERAE CBM CALCIUM SECRETED HYDROLASE GLYCOSIDASE SIALIC ACID CARBOHYDRATE-BINDING-DOMAIN
Ref.: ENHANCING THE RECEPTOR AFFINITY OF THE SIALIC ACID-BINDING DOMAIN OF VIBRIO CHOLERAE SIALIDASE THROUGH MULTIVALENCY J.BIOL.CHEM. V. 284 7339 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 2W68 Kd = 18 uM SIA GAL BGC n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 2W68 Kd = 18 uM SIA GAL BGC n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 2W68 Kd = 18 uM SIA GAL BGC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIA GAL BGC; Similar ligands found: 93
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC SIA GAL 1 1
2 GLA GLC SIA 1 1
3 SIA GAL BGC 1 1
4 SIA GAL GLC 1 1
5 BGC GAL SIA 1 1
6 GAL BGC SIA 1 1
7 SIA SIA GLA BGC 0.861386 0.943396
8 BGC SIA SIA GAL 0.861386 0.943396
9 MN0 GAL GLC 0.852632 0.960784
10 BGC GAL SIA NGA GAL SIA 0.836538 0.961538
11 BGC GAL SIA SIA GAL NGA 0.836538 0.961538
12 NAG SIA GAL 0.831579 0.961538
13 SLT 0.829787 0.98
14 SIA SIA GAL NGA GAL 0.781818 0.943396
15 SIA GAL A2G 0.765306 0.961538
16 NGA GAL SIA 0.765306 0.961538
17 GAL NGA GAL BGC SIA 0.761468 0.961538
18 SIA GAL BGC NGA GAL 0.761468 0.961538
19 GAL NGA SIA GAL BGC 0.761468 0.961538
20 BGC GAL SIA NGA GAL 0.761468 0.961538
21 NAG GAL NGC 0.757282 0.961538
22 SIA GAL NAG 0.752475 0.909091
23 GAL SIA NGA GAL SIA 0.75 0.961538
24 GAL BGC SIA NGA 0.747664 0.961538
25 BGC GAL SIA NGA 0.747664 0.961538
26 SIA GAL BGC NGA 0.747664 0.961538
27 SIA GAL NGS 0.719626 0.757576
28 GAL SIA 0.717391 1
29 SIA GAL NAG GAL 0.698113 0.943396
30 SIA GAL NAG SIA 0.694444 0.943396
31 SIA GAL NDG FUC 0.690909 0.961538
32 FUC NDG GAL SIA 0.690909 0.961538
33 NDG FUC SIA GAL 0.690909 0.961538
34 NAG FUC SIA GAL 0.690909 0.961538
35 SIA GLA NAG FUC 0.690909 0.961538
36 SIA GAL NAG FUC 0.690909 0.961538
37 4U2 0.686275 0.942308
38 SIA GAL NDG SIA 0.678899 0.909091
39 GAL SIA NGA GAL 0.669725 0.961538
40 SIA GAL NGA GAL 0.669725 0.961538
41 SIA SIA GAL NGA GAL SIA 0.666667 0.943396
42 SIA GAL SIA GLC NGA 0.661157 0.943396
43 SIA GAL SIA BGC NGA 0.661157 0.943396
44 SIA GAL MAG FUC 0.660714 0.924528
45 SIA GAL NAG GAL GLC 0.65812 0.943396
46 SIA GAL NAG GAL BGC 0.65812 0.943396
47 BGC GAL NAG SIA GAL 0.65812 0.943396
48 SIA 2FG 0.642857 0.925926
49 SIA GAL NGA 0.635514 0.961538
50 4U0 0.635514 0.960784
51 SIA SIA GAL 0.622642 0.943396
52 SIA GLA NGS FUC 0.619835 0.757576
53 SIA GAL 0.616162 0.960784
54 NGC MBG 0.613861 0.942308
55 GAL NGA GAL SIA 0.610619 0.943396
56 SIA 2FG NAG 0.609091 0.892857
57 NGC GAL NGA POL AZI 0.6 0.78125
58 SIA GAL BGC 16C 0.598485 0.806452
59 NAG GAL SIA 0.585586 0.943396
60 BGC 18C GAL SIA 0.577778 0.806452
61 BGC GAL CEQ SLB NGA GAL SIA SIA 0.569343 0.806452
62 SIA NAG GAL 0.552632 0.909091
63 GAL NAG SIA GAL 0.55 0.943396
64 SIA NAG GAL GAL 0.542373 0.943396
65 4U1 0.530435 0.924528
66 GAL TNR SIA 0.512397 0.909091
67 SIA GAL SIA BGC NGA CEQ 0.496504 0.769231
68 BGC 18C GAL NGA SIA GAL 0.483871 0.806452
69 NAG GAL BGC 0.466019 0.9
70 LAT NAG GAL 0.462264 0.9
71 GLC GAL NAG GAL 0.462264 0.9
72 GAL NAG GAL GLC 0.457143 0.9
73 BGC GAL NAG GAL 0.457143 0.9
74 MNA 0.447917 0.849057
75 NGA GLA GAL BGC 0.444444 0.9
76 SIA SIA 0.440367 0.924528
77 GAL NGA GLA BGC GAL 0.440367 0.9
78 SLB SIA 0.440367 0.924528
79 SIA NAG 0.4375 0.875
80 SIA SIA SIA SIA SIA SIA SIA 0.436364 0.924528
81 SLB SIA SIA 0.436364 0.924528
82 SIA SIA SIA 0.429825 0.924528
83 NGA GAL BGC 0.413462 0.9
84 SIA WIA 0.412281 0.892857
85 FUC GAL NAG GAL BGC 0.40678 0.882353
86 GAL GLC NAG GAL FUC 0.40678 0.882353
87 GLC NAG GAL GAL FUC 0.40678 0.882353
88 GLC GAL NAG GAL FUC FUC 0.404959 0.901961
89 BGC GAL NAG GAL FUC FUC 0.404959 0.901961
90 MUS 0.403361 0.793103
91 GLA GAL GAL 0.402062 0.66
92 SLB 0.402062 0.86
93 SIA 0.402062 0.86
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2W68; Ligand: SIA GAL BGC; Similar sites found with APoc: 124
This union binding pocket(no: 1) in the query (biounit: 2w68.bio3) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 4YHQ G10 None
2 4USI ATP None
3 1H8P PC None
4 1GSA GSH 1.53846
5 4WJT NAG 1.79641
6 4Q5M ROC 2.05128
7 5M42 FMN 2.05128
8 3R1Z ALA GLU 2.05128
9 3H7U NAP 2.05128
10 2G37 FAD 2.05128
11 4IF4 BEF 2.05128
12 1UP7 NAD 2.05128
13 3FSM 2NC 2.5641
14 3KA2 2NC 2.5641
15 1RE8 BD2 2.5641
16 4EI7 GDP 2.5641
17 6AD9 KK4 2.5641
18 2FY3 CHT 2.5641
19 2PTR 2SA 2.5641
20 1ICP FMN 2.5641
21 1S7G NAD 2.5641
22 4OAG ADP 2.5641
23 4OR7 NAP 3.0303
24 3MWS 017 3.0303
25 6HLY G9Z 3.07692
26 1I2B USQ 3.07692
27 1I2B NAD 3.07692
28 1I2B UPG 3.07692
29 6DND PLP 3.07692
30 1VL0 NAI 3.07692
31 3SMA ACO 3.07692
32 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 3.58974
33 1AJS PLA 3.58974
34 3R7F CP 3.58974
35 1V25 ANP 3.58974
36 3FV3 IVA VAL VAL STA ALA STA 3.58974
37 5MST AMP 3.58974
38 4M7V RAR 4
39 3NWQ 2NC 4.0404
40 2P3B 3TL 4.0404
41 4NJS G08 4.0404
42 6C8X BVR 4.0404
43 2O4N TPV 4.0404
44 2P3C 3TL 4.0404
45 2FXD DR7 4.0404
46 3S43 478 4.0404
47 4M8X KGQ 4.0404
48 3U7S 017 4.0404
49 5XWV NDP 4.10256
50 1CZA G6P 4.10256
51 5EPO NAP 4.10256
52 1FQ5 0GM 4.10256
53 5NDF UDP 4.10256
54 3JQ8 NAP 4.10256
55 3JQ9 NAP 4.10256
56 4CLO NAP 4.10256
57 6G3F FUM 4.10256
58 4ELG 52I 4.21687
59 1RVX SIA GAL NAG 4.375
60 5FPE 3TR 4.61538
61 5FI4 5XV 4.61538
62 5WGR PM7 4.61538
63 5K2M ADP 4.61538
64 1IY8 NAD 4.61538
65 3A5Z KAA 4.71204
66 4KM2 TOP 5.02793
67 4KM2 ATR 5.02793
68 3UBQ SIA GAL 5.12821
69 1K3A ACP 5.12821
70 2D1S SLU 5.12821
71 1U8X NAD 5.12821
72 4EIL NDP 5.12821
73 1G79 PLP 5.12821
74 1G79 FMN 5.12821
75 2Y4O DLL 5.64103
76 4GID 0GH 5.64103
77 1EZ0 NAP 5.64103
78 3IES M24 5.64103
79 5YIC 8VO 5.64103
80 5YBL AKG 5.64103
81 2FOJ GLY ALA ARG ALA HIS SER SER 5.80645
82 5T2Z 017 6.06061
83 3D3X ARG ILE MET GLU NH2 6.66667
84 4H6Q FAD 6.66667
85 5KUT GDP 6.87831
86 1SIV PSI 7.07071
87 5XL4 SIA 7.69231
88 3KJS NAP 7.69231
89 3KJS DQ1 7.69231
90 1YSL COA 7.69231
91 1GZF NAD 8.20513
92 1T7Q 152 8.20513
93 1T7Q COA 8.20513
94 2VUT NAD 8.20513
95 5L4L 7OX 8.71795
96 5DXV NAP 8.97436
97 3EMY IVA VAL VAL STA ALA STA 9.23077
98 3CW9 AMP 9.74359
99 5CC2 CKA 9.74359
100 4BH1 SIA GAL NAG 9.74359
101 4L1A AB1 10.101
102 1IDA 0PO 10.101
103 1ITW ICT 10.7692
104 3O9L LPN 10.8434
105 3PD6 PMP 11.2821
106 3PDB PMP 11.2821
107 1SB8 NAD 11.7949
108 1SB8 UD2 11.7949
109 5BUK FAD 11.7949
110 1QF9 ALF 12.3711
111 1QF9 ADP 12.3711
112 1QF9 C5P 12.3711
113 5JH2 A2P 13.8462
114 4LKK SIA GAL 13.8462
115 1YC5 NCA 14.359
116 3NOJ PYR 14.359
117 5HPZ 68G 14.5251
118 1YQZ FAD 14.8718
119 3CXO 1N5 14.8718
120 5XKT GNP 15.8974
121 3GGU 017 18.1818
122 3FGZ BEF 18.75
123 3P2E SAH 18.9744
124 3A8T ATP 21.5385
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