Receptor
PDB id Resolution Class Description Source Keywords
4CU7 2.2 Å EC: 3.2.1.23 UNRAVELLING THE MULTIPLE FUNCTIONS OF THE ARCHITECTURALLY INTRICATE STREPTOCOCCUS PNEUMONIAE BETA-GALACTOSIDASE, BGAA STREPTOCOCCUS PNEUMONIAE TIGR4 HYDROLASE
Ref.: UNRAVELLING THE MULTIPLE FUNCTIONS OF THE ARCHITECT INTRICATE STREPTOCOCCUS PNEUMONIAE BETA-GALACTOSIDA PLOS PATHOG. V. 10 04364 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:2008;
A:2013;
A:2006;
A:1994;
A:2002;
A:2007;
A:2015;
A:1995;
A:1997;
A:2005;
A:2009;
A:2017;
A:2000;
A:2004;
A:2001;
A:1996;
A:2014;
A:1999;
A:2003;
A:1998;
A:2016;
A:2012;
A:2018;
A:2010;
A:2011;
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;
submit data
62.068 C2 H6 O2 C(CO)...
SO4 A:1988;
A:1992;
A:1987;
A:1989;
A:1993;
A:1986;
A:1991;
A:1990;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
GIF A:1985;
Valid;
none;
Kd = 26 nM
147.172 C6 H13 N O3 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CU7 2.2 Å EC: 3.2.1.23 UNRAVELLING THE MULTIPLE FUNCTIONS OF THE ARCHITECTURALLY INTRICATE STREPTOCOCCUS PNEUMONIAE BETA-GALACTOSIDASE, BGAA STREPTOCOCCUS PNEUMONIAE TIGR4 HYDROLASE
Ref.: UNRAVELLING THE MULTIPLE FUNCTIONS OF THE ARCHITECT INTRICATE STREPTOCOCCUS PNEUMONIAE BETA-GALACTOSIDA PLOS PATHOG. V. 10 04364 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4CU8 Ki = 33.9 uM DGJ C6 H13 N O4 C1[C@@H]([....
2 4CU7 Kd = 26 nM GIF C6 H13 N O3 C1[C@@H]([....
3 4CUC - GAL NAG n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4CU8 Ki = 33.9 uM DGJ C6 H13 N O4 C1[C@@H]([....
2 4CU7 Kd = 26 nM GIF C6 H13 N O3 C1[C@@H]([....
3 4CUC - GAL NAG n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4CU8 Ki = 33.9 uM DGJ C6 H13 N O4 C1[C@@H]([....
2 4CU7 Kd = 26 nM GIF C6 H13 N O3 C1[C@@H]([....
3 4CUC - GAL NAG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GIF; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 IFM 1 1
2 GIF 1 1
3 3RK 0.464286 0.815789
4 7K2 0.403846 0.837209
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CU7; Ligand: GIF; Similar sites found: 41
This union binding pocket(no: 1) in the query (biounit: 4cu7.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2NSX IFM 0.005623 0.40659 1.00604
2 8CGT TM6 0.02082 0.40141 1.90058
3 2W62 BGC BGC BGC BGC BGC 0.03687 0.40159 1.98198
4 5AYI BGC 0.0003067 0.48479 2.18818
5 1H70 CIR 0.007762 0.4014 2.35294
6 3II1 BGC 0.005106 0.4105 2.42991
7 1V08 NTZ 0.000586 0.46907 2.53906
8 3AI0 PNW 0.0005107 0.44304 2.6694
9 4PTX BGC 0.002981 0.43076 2.87611
10 2J62 GSZ 0.006375 0.42994 3.367
11 2V73 SIA 0.01235 0.40475 3.66492
12 4UFH GIF 0.00008216 0.49851 3.66972
13 2E9L BGC 0.002617 0.46523 3.83795
14 2E9L PLM 0.01629 0.4231 3.83795
15 2E9L OLA 0.01704 0.4231 3.83795
16 5A7V MAN 0.006215 0.42308 3.86598
17 4PBG BGP 0.001013 0.45325 4.05983
18 2CI5 HCS 0.002969 0.43768 4.57746
19 4GVF NAG 0.009482 0.40229 4.58453
20 4GVF NDG 0.009482 0.40229 4.58453
21 2O9R TCB 0.009331 0.40939 5.0885
22 2Y0I AKG 0.008058 0.41636 5.11364
23 3GNP SOG 0.001536 0.44439 5.12295
24 3P3N AKG 0.004836 0.42733 5.15759
25 1H2K OGA 0.005649 0.42242 5.15759
26 4B7E OGA 0.009912 0.41198 5.15759
27 1PX8 XYP 0.0006688 0.43539 5.4
28 4CD5 BMA MVL 0.018 0.40292 5.72792
29 1H2M OGA 0.004801 0.42577 5.76923
30 1UZ4 IFL 0.002004 0.44594 6.13636
31 4LYQ MAN BMA BMA 0.01056 0.40011 6.23608
32 1VBR XYS XYP 0.01137 0.40289 6.70732
33 5GNX BGC 0.003132 0.43791 6.85225
34 2EV9 NAP 0.02149 0.41259 7.22433
35 3ZQ6 ADP ALF 0.02869 0.40013 7.40741
36 2E40 LGC 0.001962 0.44777 7.74194
37 3PTQ NFG 0.0003191 0.43963 8.31683
38 1ERB ETR 0.0193 0.40882 11.4754
39 2X05 X05 0.002913 0.42881 16.2544
40 1OFU GDP 0.01587 0.40391 16.8067
41 2VOT NHV 0.001941 0.42292 18.3215
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