Receptor
PDB id Resolution Class Description Source Keywords
2vqt 2.1 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 TRANSITION STATE MIMIC HYDROLASE 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
15A A:1865;
B:1867;
Valid;
Valid;
none;
none;
Ki = 1 uM
219.238 C8 H17 N3 O4 C(C/N...
BR A:1882;
A:1883;
A:1884;
A:1885;
A:1894;
A:1896;
B:1885;
B:1886;
B:1887;
B:1894;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
79.904 Br [Br-]
CL A:1886;
A:1887;
A:1888;
A:1889;
A:1892;
A:1895;
A:1897;
A:1898;
B:1888;
B:1889;
B:1890;
B:1897;
B:1898;
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;
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:1890;
A:1891;
A:1893;
B:1868;
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:1891;
B:1892;
B:1893;
B:1895;
B:1896;
B:1899;
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;
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)...
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: 15A; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 15A 1 1
2 17B 0.733333 0.9375
3 GOX 0.534884 0.788462
4 GTL 0.534884 0.788462
Similar Ligands (3D)
Ligand no: 1; Ligand: 15A; Similar ligands found: 80
No: Ligand Similarity coefficient
1 KG1 0.9342
2 NBG 0.9288
3 9GP 0.9223
4 CR1 0.9174
5 NQH 0.9126
6 IPT 0.9111
7 NBV 0.9092
8 AC2 0.9060
9 9FQ 0.9047
10 MIG 0.9044
11 GP1 0.9037
12 F52 0.9031
13 SBK 0.9029
14 6HP 0.9001
15 H7Y 0.8989
16 MBG 0.8986
17 9F8 0.8978
18 EOL 0.8968
19 EMZ 0.8966
20 CBF 0.8964
21 57O 0.8964
22 3RI 0.8962
23 JAA 0.8957
24 GLC 0.8923
25 YO5 0.8922
26 GFP 0.8918
27 IBM 0.8909
28 MA3 0.8895
29 F5C 0.8892
30 BGC 0.8879
31 CIP 0.8876
32 55D 0.8867
33 BK9 0.8866
34 HPT 0.8860
35 NLA 0.8842
36 MVL 0.8838
37 BB4 0.8815
38 CKX 0.8801
39 ASE 0.8800
40 8S0 0.8793
41 TSS 0.8792
42 C9E 0.8777
43 S3P 0.8777
44 4MX 0.8754
45 FWD 0.8752
46 2CZ 0.8752
47 CWD 0.8751
48 8XL 0.8750
49 IOP 0.8747
50 94E 0.8739
51 BWD 0.8738
52 NPL 0.8734
53 327 0.8734
54 MFU 0.8729
55 MIF 0.8722
56 GPM 0.8720
57 STT 0.8714
58 IWD 0.8714
59 VYM 0.8710
60 F34 0.8698
61 GRX 0.8696
62 AEH 0.8695
63 ICT 0.8683
64 4XY 0.8680
65 ET0 0.8676
66 GL1 0.8663
67 HMQ 0.8661
68 JF1 0.8652
69 CLU 0.8652
70 ZIP 0.8650
71 AH8 0.8646
72 289 0.8641
73 JY2 0.8638
74 OSB 0.8633
75 1SS 0.8617
76 HWH 0.8606
77 JXT 0.8574
78 TFU 0.8571
79 L21 0.8569
80 56N 0.8567
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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