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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 253 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 209 families.
1 2WW2 Ki = 14 uM SWA C8 H15 N O3 C1C[C@H]([....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 173 families.
1 6F90 - MVL C8 H12 N2 O4 c1cn2c(n1)....
2 2WW3 - SMD C13 H24 O10 S CO[C@@H]1[....
3 2WZS Ki = 140 uM MVL C8 H12 N2 O4 c1cn2c(n1)....
4 2WW1 - SMD C13 H24 O10 S CO[C@@H]1[....
5 2WVZ Ki = 96 uM KIF C8 H12 N2 O6 C([C@@H]1[....
6 6F92 - MVL C8 H12 N2 O4 c1cn2c(n1)....
7 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 with APoc: 120
This union binding pocket(no: 1) in the query (biounit: 2ww2.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 4MOP 2H5 0.789889
2 5ERM 210 1.37741
3 1K3T BRZ 1.39276
4 1GZ4 ATP 1.63339
5 5BSR AMP 1.66052
6 3HAZ NAD 1.76391
7 5LNQ CAA 1.76391
8 4Y9J FAD 1.85497
9 5L13 6ZE 1.93424
10 3CIF G3H 1.94986
11 2YFO GLA 2.08333
12 2YFO GAL 2.08333
13 3NIP 16D 2.14724
14 5GOP FRU 2.1692
15 5GOO FRU 2.1692
16 2GJP BGC GLC DAF GLC GLC GLC DAF 2.26804
17 5M67 NAD 2.29645
18 5M67 ADE 2.29645
19 2VOT NHV 2.30665
20 2XN2 GLA 2.3224
21 2Q1W NAD 2.4024
22 1GAD NAD 2.42424
23 5DXT 5H5 2.44233
24 2NXW TPP 2.47788
25 5WIU AQD 2.60664
26 2ZJ1 ARJ 2.62626
27 2ZJ1 NAD 2.62626
28 6B3V 7DQ 2.63158
29 4O1Z MXM 2.6362
30 5M7S NHT 2.7137
31 1DLJ NAI 2.73632
32 4INB 1F6 2.73973
33 4UHF BUA 2.83688
34 5G10 6DK 2.90237
35 3RK1 ATP 2.95359
36 5UN9 NHT 2.97619
37 1OLM VTQ 2.97767
38 3W68 VIV 3.00752
39 6IIU A8X 3.09917
40 4YBN FAD 3.125
41 4L8V NAP 3.2641
42 2BIW 3ON 3.26531
43 2CJP VPR 3.35366
44 2VYN NAD 3.59281
45 4OMJ 2TX 3.59712
46 4IAE 1DX 3.7037
47 5IXH OTP 3.72671
48 2DC1 NAD 3.81356
49 6G33 5ID 3.83481
50 2XVF FAD 3.87931
51 3NJ4 AFX 3.90805
52 4PZ2 NAD 3.93258
53 1X1Z BMP 3.96825
54 2XVE FAD 4.09483
55 1J0X NAD 4.21687
56 5DJH AMP 4.51389
57 5O5Y GLC 4.52586
58 1M3U KPL 4.54545
59 1W4R TTP 4.61538
60 4H4D 10E 4.64396
61 3L4S 3PG 4.7619
62 3L4S NAD 4.7619
63 2X6T NAP 4.7619
64 4M82 NGB 4.7619
65 3JRS A8S 4.80769
66 2IVD FAD 4.81172
67 5DM1 SAH 4.86891
68 3HNC TTP 4.88467
69 1CBF SAH 4.91228
70 3GM5 CIT 5.03145
71 3LN0 52B 5.11073
72 6F9Q NAD 5.14706
73 2D3N GLC GLC GLC GLC GLC GLC 5.15464
74 2D3N GLC 5.15464
75 2D3N GLC GLC GLC GLC 5.15464
76 2GDV BGC 5.15873
77 5XXS COA 5.30303
78 1EQ2 NAP 5.48387
79 3A4V NAD 5.67823
80 3A4V PYR 5.67823
81 3JQM GTP 5.73248
82 4I71 AGV 5.75758
83 1TUF AZ1 5.76037
84 1E3Z ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 5.7971
85 1QSM ACO 5.92105
86 1EKO NAP 6.03175
87 1EKO I84 6.03175
88 2O4N TPV 6.06061
89 5MEX PAP 6.21118
90 3EPW JMQ 6.21302
91 3FQ8 PMP 6.32318
92 1PUA COA 6.74847
93 1QSN COA 6.79012
94 1Q2D COA 6.79012
95 5Y79 3PG 6.99088
96 4YHQ G10 7.07071
97 3RHC GSH 7.07965
98 4RPO T6C 7.17489
99 2NTK IMP 7.20721
100 2FHK MFN 7.43243
101 6CLV 6MB 7.56014
102 5GUD NDP 7.64331
103 5GUD 2IT 7.64331
104 2ISJ FMN 7.82609
105 3KPB SAM 8.19672
106 2GBP BGC 8.73786
107 3B20 NAD 9.73451
108 5DLY 5D7 10.1504
109 5DLY SAH 10.1504
110 5XK9 GST 10.3448
111 5DQ8 FLF 10.4167
112 3AD8 NAD 11.1111
113 1PK8 ATP 11.1374
114 2C49 ADN 13.5762
115 1EYE PMM 14.2857
116 5TZJ UD1 14.9457
117 1WN3 HXC 16.1765
118 4GGZ BTN 20.8696
119 1Q2C COA 21.0526
120 2FYU FDN 25.8065
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