Receptor
PDB id Resolution Class Description Source Keywords
2WBK 2.1 Å EC: 3.2.1.25 STRUCTURE OF THE MICHAELIS COMPLEX OF BETA-MANNOSIDASE, MAN2 PROVIDES INSIGHT INTO THE CONFORMATIONAL ITINERARY OF MANNOH YDROLYSIS BACTEROIDES THETAIOTAOMICRON GLYCOSIDE HYDROLASE CONFORMATIONAL ITINERARY HYDROLASE MANNOSIDASE BETA-MANNOSIDE MICHAELIS COMPLEX
Ref.: STRUCTURE OF THE MICHAELIS COMPLEX OF BETA-MANNOSID MAN2A, PROVIDES INSIGHT INTO THE CONFORMATIONAL ITI MANNOSIDE HYDROLYSIS. CELL(CAMBRIDGE,MASS.) V. 18 2484 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BR A:1881;
A:1882;
A:1883;
A:1884;
A:1885;
A:1890;
B:1881;
B:1882;
B:1883;
B:1884;
B:1888;
B:1890;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
79.904 Br [Br-]
CL A:1867;
A:1880;
A:1893;
A:1894;
B:1885;
B:1886;
B:1893;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
EDO A:1865;
A:1866;
A:1868;
A:1870;
A:1871;
A:1872;
A:1873;
A:1874;
A:1875;
A:1876;
A:1877;
A:1878;
A:1879;
A:1886;
A:1887;
A:1888;
A:1889;
A:1891;
A:1892;
B:1867;
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:1887;
B:1889;
B:1891;
B:1892;
B:1894;
B:1895;
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;
submit data
62.068 C2 H6 O2 C(CO)...
M2F A:1869;
B:1868;
Valid;
Valid;
none;
none;
submit data
348.238 C12 H13 F N2 O9 c1cc(...
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 (2D)
Ligand no: 1; Ligand: M2F; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 NFG 1 1
2 M2F 1 1
3 DCB 0.702703 0.983871
4 MBF NIN BMA BMA 0.658228 0.983871
5 NFG BGC BGC XYS BGC XYS 0.536082 0.953125
6 NFG BGC BGC XYS BGC XYS XYS 0.515152 0.953125
7 FEQ 0.480519 0.875
8 KHP 0.463768 0.777778
9 145 0.44 0.868852
10 PNW 0.424658 0.836066
11 MBE 0.424658 0.836066
12 147 0.424658 0.836066
13 PNG 0.424658 0.836066
14 PNA 0.424658 0.836066
15 GLA NPO 0.424658 0.836066
16 NBZ GLA 0.424658 0.836066
17 PNJ 0.407895 0.828125
Similar Ligands (3D)
Ligand no: 1; Ligand: M2F; Similar ligands found: 3
No: Ligand Similarity coefficient
1 6GR 0.8797
2 188 0.8664
3 8OX 0.8566
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2vot.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2VOT; Ligand: NHV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2vot.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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