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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 GIF 1 1
2 IFM 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 with APoc: 80
This union binding pocket(no: 1) in the query (biounit: 4cu7.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2NSX IFM 1.00604
2 4BQ4 AAL GAL AAL GAL 1.06667
3 2WXD E18 1.59681
4 8CGT TM6 1.90058
5 5OA6 9PT 1.98198
6 5AYI BGC 2.18818
7 1H70 CIR 2.35294
8 3II1 BGC 2.42991
9 3F5K CE5 2.4948
10 1V08 NTZ 2.53906
11 1UNB AKG 2.57235
12 1UNB PN1 2.57235
13 3AYI FAD 2.63523
14 3AYI HCI 2.63523
15 3AI0 PNW 2.6694
16 4PTX BGC 2.87611
17 2VK2 GZL 3.26797
18 5OKG XYT 3.29897
19 5OKG BG6 3.29897
20 4GID 0GH 3.35052
21 2J62 GSZ 3.367
22 1RM0 NAI 3.56473
23 2CET PGI 3.63248
24 2V73 SIA 3.66492
25 4UFH GIF 3.66972
26 5YIF 8VR 3.78947
27 2E9L BGC 3.83795
28 2E9L OLA 3.83795
29 2E9L PLM 3.83795
30 5A7V MAN 3.86598
31 4PBG BGP 4.05983
32 5Z6T NAP 4.37318
33 3UG4 AHR 4.56349
34 2CI5 HCS 4.57746
35 4GVF NDG 4.58453
36 4GVF NAG 4.58453
37 4FAJ LEU VAL THR LEU VAL PHE VAL 4.60993
38 5LYR MAN MNM 4.67532
39 5M1T C2E 4.98221
40 1UR1 XYS XYP AHR 5.02645
41 5MF5 C2E 5.07812
42 2O9R TCB 5.0885
43 5JWP AKG 5.11364
44 2Y0I AKG 5.11364
45 3GNP SOG 5.12295
46 3P3N AKG 5.15759
47 1H2K OGA 5.15759
48 2WA4 069 5.15759
49 4B7E OGA 5.15759
50 5KD6 6C7 5.2506
51 5KD6 LBU 5.2506
52 1PX8 XYP 5.4
53 3STD MQ0 5.45455
54 4EK7 BGC 5.45809
55 4CD5 BMA MVL 5.72792
56 1H2M OGA 5.76923
57 3F8D FAD 5.88235
58 1UZ4 IFL 6.13636
59 4LYQ MAN BMA BMA 6.23608
60 6GL0 GLC BGC BGC 6.34441
61 4JIE BMA 6.36183
62 1VBR XYS XYP 6.70732
63 5GNX BGC 6.85225
64 1MI3 NAD 7.14286
65 2EV9 NAP 7.22433
66 2EV9 SKM 7.22433
67 3ZQ6 ADP ALF 7.40741
68 2E40 LGC 7.74194
69 3PTQ NFG 8.31683
70 3N0Y APC 9.49721
71 3CMJ SRT 11.1828
72 1ERB ETR 11.4754
73 6FE1 V14 11.6732
74 2X05 X05 16.2544
75 1OFU GDP 16.8067
76 2VOT NHV 18.3215
77 2XUM OGA 20
78 6D6W GCU 27.8607
79 6D50 GCB 32.8622
80 3LPF Z77 35.5372
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