Receptor
PDB id Resolution Class Description Source Keywords
2WW2 1.9 Å EC: 3.-.-.- STRUCTURE OF THE FAMILY GH92 INVERTING MANNOSIDASE BT2199 FROM BACTEROIDES THETAIOTAOMICRON VPI-5482 BACTEROIDES THETAIOTAOMICRON HYDROLASE GLYCOSIDE HYDROLASE FAMILY 92 BT2199
Ref.: MECHANISTIC INSIGHTS INTO A CA2+-DEPENDENT FAMILY O A-MANNOSIDASES IN A HUMAN GUT SYMBIONT. NAT.CHEM.BIOL. V. 6 125 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:801;
A:802;
A:803;
A:804;
A:805;
A:806;
A:807;
B:801;
B:802;
B:803;
B:804;
C:801;
C:802;
C:803;
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;
submit data
92.094 C3 H8 O3 C(C(C...
MPD A:759;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
NA A:799;
A:800;
B:800;
C:800;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
SWA B:900;
Valid;
none;
Ki = 14 uM
173.21 C8 H15 N O3 C1C[C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WW2 1.9 Å EC: 3.-.-.- STRUCTURE OF THE FAMILY GH92 INVERTING MANNOSIDASE BT2199 FROM BACTEROIDES THETAIOTAOMICRON VPI-5482 BACTEROIDES THETAIOTAOMICRON HYDROLASE GLYCOSIDE HYDROLASE FAMILY 92 BT2199
Ref.: MECHANISTIC INSIGHTS INTO A CA2+-DEPENDENT FAMILY O A-MANNOSIDASES IN A HUMAN GUT SYMBIONT. NAT.CHEM.BIOL. V. 6 125 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 2WW2 Ki = 14 uM SWA C8 H15 N O3 C1C[C@H]([....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 2WW2 Ki = 14 uM SWA C8 H15 N O3 C1C[C@H]([....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 143 families.
1 2WW3 - SMD C13 H24 O10 S CO[C@@H]1[....
2 2WZS Ki = 140 uM MVL C8 H12 N2 O4 c1cn2c(n1)....
3 2WW1 - SMD C13 H24 O10 S CO[C@@H]1[....
4 2WVZ Ki = 96 uM KIF C8 H12 N2 O6 C([C@@H]1[....
5 2WW2 Ki = 14 uM SWA C8 H15 N O3 C1C[C@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SWA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 SWA 1 1
2 CTS 0.487179 0.977778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WW2; Ligand: SWA; Similar sites found: 65
This union binding pocket(no: 1) in the query (biounit: 2ww2.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5ERM 210 0.01456 0.40307 1.37741
2 1K3T BRZ 0.01053 0.43396 1.39276
3 5BSR AMP 0.03163 0.42009 1.66052
4 3NIP 16D 0.008591 0.417 2.14724
5 5M67 ADE 0.01265 0.43779 2.29645
6 2VOT NHV 0.006939 0.416 2.30665
7 2Q1W NAD 0.03108 0.40635 2.4024
8 5DXT 5H5 0.01797 0.41007 2.44233
9 2NXW TPP 0.04377 0.40936 2.47788
10 2YHW BM3 0.02033 0.41942 2.62391
11 1DLJ NAI 0.02319 0.41745 2.73632
12 4INB 1F6 0.03169 0.40103 2.73973
13 3RK1 ATP 0.01806 0.40736 2.95359
14 5UN9 NHT 0.013 0.40939 2.97619
15 1OLM VTQ 0.02841 0.41222 2.97767
16 3W68 VIV 0.02654 0.40257 3.00752
17 2BIW 3ON 0.03392 0.40826 3.26531
18 2CJP VPR 0.01083 0.40044 3.35366
19 2VYN NAD 0.01272 0.42844 3.59281
20 4OMJ 2TX 0.02555 0.42532 3.59712
21 4IAE 1DX 0.02134 0.42084 3.7037
22 5IXH OTP 0.01165 0.42957 3.72671
23 2XVF FAD 0.02568 0.41706 3.87931
24 3NJ4 AFX 0.01623 0.45858 3.90805
25 1X1Z BMP 0.04852 0.41163 3.96825
26 2XVE FAD 0.03809 0.42016 4.09483
27 5DJH AMP 0.004128 0.43492 4.51389
28 1W4R TTP 0.01273 0.41578 4.61538
29 4H4D 10E 0.008556 0.40488 4.64396
30 2X6T NAP 0.04911 0.40563 4.7619
31 4M82 NGB 0.01731 0.405 4.7619
32 3JRS A8S 0.01157 0.40883 4.80769
33 2IVD FAD 0.01371 0.43254 4.81172
34 3HNC TTP 0.01517 0.41285 4.88467
35 2D3N GLC GLC GLC GLC GLC GLC 0.02324 0.4139 5.15464
36 2D3N GLC GLC GLC GLC 0.025 0.4139 5.15464
37 2D3N GLC 0.02149 0.4139 5.15464
38 3A4V NAD 0.02999 0.4079 5.67823
39 3JQM GTP 0.009473 0.41076 5.73248
40 1E3Z ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.005475 0.45701 5.7971
41 1QSM ACO 0.02097 0.41246 5.92105
42 1EKO NAP 0.0156 0.43317 6.03175
43 1EKO I84 0.01611 0.43317 6.03175
44 2O4N TPV 0.005159 0.43682 6.06061
45 5MEX PAP 0.02877 0.40598 6.21118
46 3FQ8 PMP 0.01386 0.40816 6.32318
47 1PUA COA 0.002753 0.43555 6.74847
48 1QSN COA 0.005738 0.42412 6.79012
49 1Q2D COA 0.011 0.41396 6.79012
50 3RHC GSH 0.01234 0.40019 7.07965
51 4RPO T6C 0.04962 0.40211 7.17489
52 2NTK IMP 0.007274 0.4165 7.20721
53 2ISJ FMN 0.03063 0.41321 7.82609
54 3KPB SAM 0.01726 0.41159 8.19672
55 2GBP BGC 0.02836 0.40482 8.73786
56 3B20 NAD 0.02475 0.40273 9.73451
57 5DQ8 FLF 0.0231 0.41318 10.4167
58 3AD8 NAD 0.03754 0.40966 11.1111
59 1PK8 ATP 0.01092 0.42529 11.1374
60 2C49 ADN 0.01634 0.40207 13.5762
61 1EYE PMM 0.009586 0.4151 14.2857
62 1WN3 HXC 0.01177 0.42218 16.1765
63 4GGZ BTN 0.01775 0.40359 20.8696
64 1Q2C COA 0.008955 0.42295 21.0526
65 2FYU FDN 0.03615 0.40238 25.8065
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