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Receptor
PDB id Resolution Class Description Source Keywords
2VOT 1.95 Å EC: 3.2.1.25 STRUCTURAL AND BIOCHEMICAL EVIDENCE FOR A BOAT-LIKE TRANSITION STATE IN BETA-MANNOSIDASES BACTEROIDES THETAIOTAOMICRON LINEAR FREE ENERGY RELATIONSHIP HYDROLASE TRANSITION STATE MIMIC MANNOSIDASE GLYCOSIDE HYDROLASE
Ref.: STRUCTURAL AND BIOCHEMICAL EVIDENCE FOR A BOAT-LIKE TRANSITION STATE IN BETA-MANNOSIDASES. NAT.CHEM.BIOL. V. 4 306 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BR A:1886;
A:1887;
A:1888;
A:1889;
A:1900;
B:1890;
B:1891;
B:1892;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
79.904 Br [Br-]
CL B:1893;
B:1894;
B:1896;
B:1899;
B:1903;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
EDO A:1866;
A:1867;
A:1868;
A:1869;
A:1870;
A:1871;
A:1872;
A:1873;
A:1874;
A:1875;
A:1876;
A:1877;
A:1878;
A:1879;
A:1880;
A:1881;
A:1882;
A:1883;
A:1884;
A:1885;
A:1890;
A:1891;
A:1892;
A:1893;
A:1894;
B:1869;
B:1870;
B:1871;
B:1872;
B:1873;
B:1874;
B:1875;
B:1876;
B:1877;
B:1878;
B:1879;
B:1880;
B:1881;
B:1882;
B:1883;
B:1884;
B:1885;
B:1886;
B:1887;
B:1888;
B:1889;
B:1895;
B:1897;
B:1898;
B:1900;
B:1901;
B:1902;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
NHV A:1865;
B:1868;
Valid;
Valid;
none;
none;
Ki = 72 nM
306.337 C15 H20 N3 O4 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2VOT 1.95 Å EC: 3.2.1.25 STRUCTURAL AND BIOCHEMICAL EVIDENCE FOR A BOAT-LIKE TRANSITION STATE IN BETA-MANNOSIDASES BACTEROIDES THETAIOTAOMICRON LINEAR FREE ENERGY RELATIONSHIP HYDROLASE TRANSITION STATE MIMIC MANNOSIDASE GLYCOSIDE HYDROLASE
Ref.: STRUCTURAL AND BIOCHEMICAL EVIDENCE FOR A BOAT-LIKE TRANSITION STATE IN BETA-MANNOSIDASES. NAT.CHEM.BIOL. V. 4 306 2008
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2VQU Ki = 975 nM NOY C6 H13 N O4 C1[C@@H]([....
2 2VR4 Ki = 2.1 uM 17B C10 H21 N3 O4 C(CC/N=C1/....
3 2VO5 Ki = 13 uM VBZ C15 H21 N O4 c1ccc(cc1)....
4 2VOT Ki = 72 nM NHV C15 H20 N3 O4 c1ccc(cc1)....
5 2WBK - M2F C12 H13 F N2 O9 c1cc(c(cc1....
6 2VJX Ki = 11 uM IFL C6 H11 N O4 C1[C@@H]([....
7 2VQT Ki = 1 uM 15A C8 H17 N3 O4 C(C/N=C1/[....
8 2VL4 Ki = 975 nM MNM C6 H13 N O4 C1[C@@H]([....
9 2VMF Ki = 1400 nM MVL C8 H12 N2 O4 c1cn2c(n1)....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2VQU Ki = 975 nM NOY C6 H13 N O4 C1[C@@H]([....
2 2VR4 Ki = 2.1 uM 17B C10 H21 N3 O4 C(CC/N=C1/....
3 2VO5 Ki = 13 uM VBZ C15 H21 N O4 c1ccc(cc1)....
4 2VOT Ki = 72 nM NHV C15 H20 N3 O4 c1ccc(cc1)....
5 2WBK - M2F C12 H13 F N2 O9 c1cc(c(cc1....
6 2VJX Ki = 11 uM IFL C6 H11 N O4 C1[C@@H]([....
7 2VQT Ki = 1 uM 15A C8 H17 N3 O4 C(C/N=C1/[....
8 2VL4 Ki = 975 nM MNM C6 H13 N O4 C1[C@@H]([....
9 2VMF Ki = 1400 nM MVL C8 H12 N2 O4 c1cn2c(n1)....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2VQU Ki = 975 nM NOY C6 H13 N O4 C1[C@@H]([....
2 2VR4 Ki = 2.1 uM 17B C10 H21 N3 O4 C(CC/N=C1/....
3 2VO5 Ki = 13 uM VBZ C15 H21 N O4 c1ccc(cc1)....
4 2VOT Ki = 72 nM NHV C15 H20 N3 O4 c1ccc(cc1)....
5 2WBK - M2F C12 H13 F N2 O9 c1cc(c(cc1....
6 2VJX Ki = 11 uM IFL C6 H11 N O4 C1[C@@H]([....
7 2VQT Ki = 1 uM 15A C8 H17 N3 O4 C(C/N=C1/[....
8 2VL4 Ki = 975 nM MNM C6 H13 N O4 C1[C@@H]([....
9 2VMF Ki = 1400 nM MVL C8 H12 N2 O4 c1cn2c(n1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NHV; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 NHV 1 1
2 PGI 0.552239 0.898305
3 GI4 0.477612 0.822581
4 GI2 0.464789 0.787879
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VOT; Ligand: NHV; Similar sites found with APoc: 65
This union binding pocket(no: 1) in the query (biounit: 2vot.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1V97 MTE 0.945626
2 4BQ4 AAL GAL AAL GAL 1.2
3 2E9L BGC 1.49254
4 6GL0 GLC BGC BGC 1.51057
5 4UOZ GLA 1.58273
6 3AI0 PNW 1.64271
7 2OYL IDC 1.6632
8 4D1J DGJ 1.66667
9 2CET PGI 1.7094
10 2CER PGI 1.84049
11 2E40 LGC 1.93548
12 3CMJ SRT 1.93548
13 1V08 NTZ 1.95312
14 3PTQ NFG 1.9802
15 4PBG BGP 2.13675
16 2WVZ KIF 2.15054
17 1KWK GAL 2.17054
18 3ZQ9 NOY BGC 2.29008
19 2WW2 SWA 2.30665
20 2JBM SRT 2.34114
21 2WXD E18 2.39521
22 4IPN 1FT 2.46407
23 5AYI BGC 2.62582
24 3TTY GLA 2.66667
25 3F5K CE5 2.7027
26 5GNX BGC 2.99786
27 2O9R TCB 3.09735
28 5YIF 8VR 3.15789
29 3AXX CBI 3.27511
30 3UG4 AHR 3.37302
31 1CEN BGC BGC 3.49854
32 3II1 BGC 3.5514
33 4CD6 IFM BMA 3.75
34 5H4R CTT 3.78788
35 3GNP SOG 3.89344
36 2NSX IFM 4.02414
37 4YKI GLY 4.6875
38 2JEQ GAL BGC BGC BGC XYS BGC XYS 5.08274
39 4YHG CT3 5.14139
40 4M82 NGB 5.26316
41 5BXA MAN 5.28846
42 2VRQ XYP XYP AHR 5.44355
43 5Z4T BMA BMA 5.50162
44 5DGR GCS 5.6314
45 4YZT BGC BGC BGC BGC 5.78358
46 1UZ4 IFL 5.90909
47 4PTX BGC 5.97345
48 5OKG BG6 5.97938
49 5OKG XYT 5.97938
50 1YUC EPH 6.27451
51 4B7P 9UN 6.52174
52 1PX8 XYP 6.6
53 3T3Z 9PL 6.72269
54 5MGD GLC GAL GAL 6.974
55 1WHT BZS 7.18954
56 5A95 BGC BGC BGC 9.58904
57 3AYS CT3 10.3723
58 2GWH PCI 11.4094
59 6D50 GCB 12.0567
60 3LPF Z77 13.2231
61 3RJY GLC 13.4375
62 3VDB 149 17.9669
63 4CU7 GIF 18.3215
64 6D6W GCU 24.2123
65 2X05 X05 34.1608
Pocket No.: 2; Query (leader) PDB : 2VOT; Ligand: NHV; Similar sites found with APoc: 21
This union binding pocket(no: 2) in the query (biounit: 2vot.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2E9L OLA 1.49254
2 2E9L PLM 1.49254
3 4UCF GLA 1.59652
4 1QM5 GLC GLC GLC PO4 SGC GLC 1.63317
5 4S00 AKR 1.78971
6 5OA6 9PT 2.34234
7 2Y24 XYP XYP GCV XYP 2.34987
8 3PQB VGP 2.59481
9 5W0N UPU 3.47395
10 3QDV NDG 4.1958
11 1MAI I3P 4.58015
12 2I56 RNS 5.02283
13 2WL9 MBD 5.90164
14 2GJ5 VD3 6.17284
15 5JNN 6LM 6.31579
16 1QW9 KHP 6.77291
17 1V0C ACO 7.42574
18 3KDJ A8S 7.91139
19 3E8T UQ8 10.9091
20 1Q23 FUA 11.4155
21 4L9Z OXL 14.4543
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