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: 38
This union binding pocket(no: 1) in the query (biounit: 2vot.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2E9L BGC 0.002188 0.45978 1.49254
2 2E9L OLA 0.0162 0.41675 1.49254
3 2E9L PLM 0.01614 0.41582 1.49254
4 3AI0 PNW 0.001455 0.43562 1.64271
5 4D1J DGJ 0.0006989 0.40266 1.66667
6 2E40 LGC 0.0001907 0.50427 1.93548
7 3CMJ SRT 0.0004486 0.4035 1.93548
8 1V08 NTZ 0.002332 0.43091 1.95312
9 3PTQ NFG 0.0007572 0.44076 1.9802
10 4PBG BGP 0.000397 0.44106 2.13675
11 2WVZ KIF 0.01051 0.40073 2.15054
12 1KWK GAL 0.002919 0.4416 2.17054
13 2WW2 SWA 0.006939 0.416 2.30665
14 1W9D SEH 0.001096 0.40043 2.39521
15 5AYI BGC 0.0002426 0.49551 2.62582
16 3TTY GLA 0.01318 0.40434 2.66667
17 1L1Y BGC BGC 0.01401 0.40788 2.80236
18 3S7O LBV 0.01898 0.40688 2.91545
19 5GNX BGC 0.0001565 0.50825 2.99786
20 2O9R TCB 0.002508 0.42728 3.09735
21 4CD6 IFM BMA 0.01039 0.41402 3.75
22 5H4R CTT 0.003677 0.42644 3.78788
23 3GNP SOG 0.0007913 0.44754 3.89344
24 2NSX IFM 0.004395 0.4093 4.02414
25 2JEQ GAL BGC BGC BGC XYS BGC XYS 0.00434 0.40707 5.08274
26 4YHG CT3 0.003947 0.41609 5.14139
27 4M82 NGB 0.004481 0.42187 5.26316
28 2VRQ XYP XYP AHR 0.003348 0.42158 5.44355
29 5DGR GCS 0.01587 0.4048 5.6314
30 4YZT BGC BGC BGC BGC 0.004208 0.42366 5.78358
31 1UZ4 IFL 0.0003602 0.48948 5.90909
32 4PTX BGC 0.0004627 0.45803 5.97345
33 4B7P 9UN 0.04185 0.40216 6.52174
34 1PX8 XYP 0.0000642 0.45353 6.6
35 1WHT BZS 0.02049 0.40007 7.18954
36 3AYS CT3 0.004023 0.40127 10.3723
37 4CU7 GIF 0.001941 0.42292 18.3215
38 2X05 X05 0.002602 0.42098 34.1608
Pocket No.: 2; Query (leader) PDB : 2VOT; Ligand: NHV; Similar sites found: 11
This union binding pocket(no: 2) in the query (biounit: 2vot.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4UCF GLA 0.01226 0.40162 1.59652
2 1QM5 GLC GLC GLC PO4 SGC GLC 0.01007 0.42264 1.63317
3 3PQB VGP 0.01362 0.4012 2.59481
4 3UG4 AHR 0.0007313 0.40015 3.37302
5 5W0N UPU 0.01253 0.40995 3.47395
6 1MAI I3P 0.01593 0.40235 4.58015
7 2WL9 MBD 0.0174 0.40473 5.90164
8 5JNN 6LM 0.01254 0.40611 6.31579
9 1QW9 KHP 0.005096 0.41109 6.77291
10 3E8T UQ8 0.03998 0.40903 10.9091
11 1Q23 FUA 0.008505 0.40899 11.4155
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