Receptor
PDB id Resolution Class Description Source Keywords
5BXS 2.2 Å EC: 3.2.1.140 LNBASE IN COMPLEX WITH LNB-NHACCAS BIFIDOBACTERIUM BIFIDUM JCM 1254 TIM BARREL HYDROLASE DISTAL GUT HUMAN MILK OLIGOSACCHARIDINHIBITOR
Ref.: GAINING INSIGHT INTO THE CATALYSIS BY GH20 LACTO-N-USING SMALL MOLECULE INHIBITORS AND STRUCTURAL ANAL CHEM.COMMUN.(CAMB.) V. 51 15008 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GAL GC2 B:701;
A:701;
 Valid;
Valid;
 none;
none;
 Ki = 0.52 uM
393.413 n/a O=C(N...
SO4 A:703;
B:703;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JAW 1.8 Å EC: 3.2.1.140 CRYSTAL STRUCTURE OF LACTO-N-BIOSIDASE FROM BIFIDOBACTERIUM COMPLEXED WITH LNB-THIAZOLINE BIFIDOBACTERIUM BIFIDUM ALPHA/BETA-DOMAIN TIM BARREL BETA-TREFOIL HYDROLASE MEMBANCHORED EXTRACELLULAR
Ref.: CRYSTAL STRUCTURES OF A GLYCOSIDE HYDROLASE FAMILY LACTO-N-BIOSIDASE FROM BIFIDOBACTERIUM BIFIDUM J.BIOL.CHEM. V. 288 11795 2013
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5BXT Ki = 52 uM 4WS GAL n/a n/a
2 5BXR Ki = 0.88 uM NOK GAL n/a n/a
3 5BXS Ki = 0.52 uM GAL GC2 n/a n/a
4 4JAW Ki = 125 nM GAL NGT n/a n/a
5 5BXP Ki = 7.7 uM LOG GAL n/a n/a
6 4H04 - NAG GAL n/a n/a
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5BXT Ki = 52 uM 4WS GAL n/a n/a
2 5BXR Ki = 0.88 uM NOK GAL n/a n/a
3 5BXS Ki = 0.52 uM GAL GC2 n/a n/a
4 4JAW Ki = 125 nM GAL NGT n/a n/a
5 5BXP Ki = 7.7 uM LOG GAL n/a n/a
6 4H04 - NAG GAL n/a n/a
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5BXT Ki = 52 uM 4WS GAL n/a n/a
2 5BXR Ki = 0.88 uM NOK GAL n/a n/a
3 5BXS Ki = 0.52 uM GAL GC2 n/a n/a
4 4JAW Ki = 125 nM GAL NGT n/a n/a
5 5BXP Ki = 7.7 uM LOG GAL n/a n/a
6 4H04 - NAG GAL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GAL GC2; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL GC2 1 1
2 NOK GAL 0.493827 0.828125
3 NAG BMA 0.481013 0.761905
4 MGC GAL 0.461538 0.666667
5 4WS GAL 0.448276 0.865672
6 NAG GAL 0.443038 0.6875
7 TVD GAL 0.443038 0.69697
8 A2G GAL 0.443038 0.6875
9 GAL NAG GAL 0.41573 0.6875
10 NAG NAG BMA 0.413043 0.742424
11 LOG GAL 0.411765 0.630137
12 A2G SER GAL 0.411111 0.727273
13 GAL NAG FUC GAL 0.410526 0.676923
14 GLA NAG FUC GAL 0.408163 0.692308
15 BGC GAL NGA GAL 0.406593 0.6875
16 NAG FUC GAL 0.404494 0.676923
17 MAN NAG GAL 0.404494 0.6875
18 A2G MBN GAL 0.402174 0.666667
19 NAG GAL BGC GAL 0.402174 0.6875
20 GAL A2G MBN 0.402174 0.681818
Similar Ligands (3D)
Ligand no: 1; Ligand: GAL GC2; Similar ligands found: 20
No: Ligand Similarity coefficient
1 GAL NOK 0.9536
2 GAL NGT 0.9501
3 NGT GAL 0.9460
4 GLC GAL 0.9214
5 ABL 0.9074
6 BGC GAL 0.9063
7 MGL GAL 0.8997
8 FRU GAL 0.8929
9 BGC BGC 0.8909
10 NAG GCD 0.8875
11 NDG GAL 0.8862
12 NOY BGC 0.8847
13 SHG BGC 0.8812
14 BMA GAL 0.8804
15 NAG GC4 0.8757
16 GCS GCS 0.8735
17 MGL SGC 0.8722
18 NAG BDP 0.8713
19 BGC Z9D 0.8684
20 BMA BMA 0.8552
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JAW; Ligand: GAL NGT; 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: 4jaw.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4JAW; Ligand: NGT GAL; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 4jaw.bio3) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4AZC NGW 32.1267
2 4AZC NGW 32.1267
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