Receptor
PDB id Resolution Class Description Source Keywords
5BXT 1.8 Å EC: 3.2.1.140 LNBASE IN COMPLEX WITH LNB-NHACAUS 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
4WS GAL A:704;
B:703;
Valid;
Valid;
none;
none;
Ki = 52 uM
396.437 n/a O(C1C...
SO4 A:702;
B:702;
A:703;
A:701;
B:701;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
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: 4WS GAL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 4WS GAL 1 1
2 GAL GC2 0.448276 0.865672
Similar Ligands (3D)
Ligand no: 1; Ligand: 4WS GAL; Similar ligands found: 17
No: Ligand Similarity coefficient
1 NOK GAL 0.9530
2 GAL NOK 0.9471
3 NGT GAL 0.9384
4 GAL NGT 0.9345
5 NAG GAL 0.9336
6 LOG GAL 0.9205
7 GLC GAL 0.9010
8 BGC GAL 0.9007
9 FRU GAL 0.8932
10 MGL GAL 0.8883
11 ABL 0.8813
12 NOY BGC 0.8715
13 NAG GCD 0.8714
14 GLC BGC 0.8688
15 BGC BGC 0.8669
16 MGL SGC 0.8620
17 NGA GAL 0.8600
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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