Receptor
PDB id Resolution Class Description Source Keywords
2JCQ 1.25 Å NON-ENZYME: IMMUNE THE HYALURONAN BINDING DOMAIN OF MURINE CD44 IN A TYPE A COM AN HA 8-MER MUS MUSCULUS SUGAR-BINDING PROTEIN HYAURONAN LINK-DOMAIN PROTEOGLYCANGROUP ANTIGEN LECTIN ANTIGEN MEMBRANE RECEPTOR SULFATIGLYCOPROTEIN C-TYPE LECTIN CELL ADHESION EXTRACELLULAR MPYRROLIDONE CARBOXYLIC ACID TRANSMEMBRANE SUGAR- BINDINGPHOSPHORYLATION SUGAR BINDING PROTEIN
Ref.: STRUCTURES OF THE CD44-HYALURONAN COMPLEX PROVIDE I INTO A FUNDAMENTAL CARBOHYDRATE-PROTEIN INTERACTION NAT.STRUCT.MOL.BIOL. V. 14 234 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1174;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
NAG BDP NAG BDP NAG BDP NAG B:1;
 Valid;
 none;
 submit data
1356.14 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NP3 1.61 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF THE MURINE CD44 HYALURONAN BINDING DOMA WITH A SMALL MOLECULE MUS MUSCULUS LINK MODULE CELL SURFACE RECEPTOR HYALURONAN NON-GLYCOSYLCELL SURFACE CELL ADHESION-INHIBITOR COMPLEX
Ref.: FRAGMENT-BASED IDENTIFICATION OF AN INDUCIBLE BINDI ON CELL SURFACE RECEPTOR CD44 FOR THE DESIGN OF PROTEIN-CARBOHYDRATE INTERACTION INHIBITORS. J.MED.CHEM. V. 57 2714 2014
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 4NP3 Kd = 0.5 mM 2L2 C14 H18 N4 Cc1c([nH]c....
2 4MRE Kd = 6.4 mM 2C9 C7 H10 N2 Cc1cccc(c1....
3 4MRG Kd = 1.1 mM 24W C9 H12 N2 c1cc2c(c(c....
4 4MRF Kd = 11.2 mM 2CK C9 H11 N c1ccc2c(c1....
5 4NP2 Kd = 5.5 mM 2L1 C14 H17 N3 Cc1c([nH]c....
6 2JCQ - NAG BDP NAG BDP NAG BDP NAG n/a n/a
7 2JCR - NAG BDP NAG BDP NAG BDP NAG n/a n/a
8 4MRH Kd = 12.6 mM 2CQ C7 H9 Cl N2 Cc1cc(c(cc....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 4NP3 Kd = 0.5 mM 2L2 C14 H18 N4 Cc1c([nH]c....
2 4MRE Kd = 6.4 mM 2C9 C7 H10 N2 Cc1cccc(c1....
3 4MRG Kd = 1.1 mM 24W C9 H12 N2 c1cc2c(c(c....
4 4MRF Kd = 11.2 mM 2CK C9 H11 N c1ccc2c(c1....
5 4NP2 Kd = 5.5 mM 2L1 C14 H17 N3 Cc1c([nH]c....
6 2JCQ - NAG BDP NAG BDP NAG BDP NAG n/a n/a
7 2JCR - NAG BDP NAG BDP NAG BDP NAG n/a n/a
8 4MRH Kd = 12.6 mM 2CQ C7 H9 Cl N2 Cc1cc(c(cc....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 4NP3 Kd = 0.5 mM 2L2 C14 H18 N4 Cc1c([nH]c....
2 4MRE Kd = 6.4 mM 2C9 C7 H10 N2 Cc1cccc(c1....
3 4MRG Kd = 1.1 mM 24W C9 H12 N2 c1cc2c(c(c....
4 4MRF Kd = 11.2 mM 2CK C9 H11 N c1ccc2c(c1....
5 4NP2 Kd = 5.5 mM 2L1 C14 H17 N3 Cc1c([nH]c....
6 2JCQ - NAG BDP NAG BDP NAG BDP NAG n/a n/a
7 2JCR - NAG BDP NAG BDP NAG BDP NAG n/a n/a
8 4MRH Kd = 12.6 mM 2CQ C7 H9 Cl N2 Cc1cc(c(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NAG BDP NAG BDP NAG BDP NAG; Similar ligands found: 92
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG BDP NAG BDP NAG BDP NAG 1 1
2 NAG BDP NAG BDP NAG BDP 0.6875 0.961538
3 A2G NAG 0.684211 0.96
4 NAG BDP 0.6375 0.94
5 A2G GAL 0.582278 0.9
6 NAG GAL GLC NAG GLC RAM 0.580645 0.96
7 NAG BDP NAG BDP 0.58 0.943396
8 GAL NGA A2G 0.576471 0.96
9 ASG IDR ASG IDR 0.534653 0.753846
10 NAG FUC 0.53012 0.9
11 BDP NPO NDG BDP NDG 0.527778 0.78125
12 1GN ACY GAL 1GN BGC ACY GAL BGC 0.52 0.96
13 NAG GC4 0.516854 0.901961
14 BMA MAN NAG 0.516484 0.9
15 NAG GAL FUC 0.516484 0.92
16 A2G GAL NAG 0.516129 0.96
17 AMU NAG 0.516129 1
18 NDG GLA NAG GLC RAM 0.513761 0.98
19 NDG NAG GLA NAG GLC RAM 0.513761 0.98
20 NG6 BDP ASG GCD 0.513043 0.757576
21 MAN NAG 0.5 0.9
22 BGC GAL NGA 0.5 0.9
23 GAL FUC A2G 0.5 0.92
24 BGC GAL NGA GAL 0.494624 0.9
25 GDL NAG 0.488372 0.96
26 NAG GAL FUC FUC A2G 0.485437 0.98
27 NAG FUC GAL FUC A2G 0.485437 0.98
28 BGC GAL GLA NGA 0.484536 0.9
29 BGC GAL NAG 0.478723 0.9
30 NAG GAL NAG 0.478723 0.96
31 NAG GCU NAG GCD 0.477477 0.925926
32 MBG NAG 0.471264 0.901961
33 MGC GAL 0.470588 0.901961
34 ASG BDP ASG GCD 0.469565 0.716418
35 BGC GAL NAG GAL 0.46875 0.9
36 NAG NAG NAG NAG NAG 0.466667 0.98
37 NDG NAG NAG NAG NAG 0.466667 0.98
38 NAG NAG NAG NAG NAG NAG 0.466667 0.98
39 NAG NAG NAG NAG NAG NAG NAG NAG 0.466667 0.98
40 MBG A2G 0.465909 0.901961
41 BGC GAL GLA NGA GAL 0.464646 0.9
42 NDG GLA GLC NAG GLC RAM 0.46087 0.98
43 NDG NAG 0.460674 0.98
44 GAL NGA 0.460674 0.846154
45 LEC NGA 0.46 0.78125
46 BGC GAL FUC A2G 0.451923 0.92
47 GLC GAL NAG GAL FUC A2G 0.451327 0.98
48 GLA NAG GAL FUC 0.45 0.92
49 BGC FUC GAL NAG 0.446602 0.92
50 BGC FUC GAL FUC A2G 0.442308 0.94
51 MMA MAN NAG 0.442105 0.901961
52 NAG GAD 0.442105 0.903846
53 A2G SER GAL 0.4375 0.90566
54 3QL 0.43617 0.888889
55 NAG NAG BMA MAN NAG 0.433962 0.98
56 GNS IDR GNS IDR GNS IDR GNS IDR 0.433962 0.661765
57 MAN MAN NAG 0.43299 0.865385
58 A2G THR GAL 0.43299 0.980392
59 BDP ASG BDP ASG BDP ASG 0.42735 0.710145
60 2F8 0.419753 0.843137
61 MAG 0.419753 0.843137
62 AMV NAG AMU NAG 0.419048 0.980392
63 NM9 NAG 0.418367 0.942308
64 NAG AH0 0.417476 0.925926
65 AMU ALA NAG DGL 0.417391 0.925926
66 HSH A2G FUC 0.415094 0.810345
67 MUB ALA NAG ZGL 0.413793 0.909091
68 MAN MAN MAN NAG NAG 0.413462 0.96
69 A2G THR GAL NAG 0.412844 0.980392
70 GAL NAG GAL 0.412371 0.9
71 MAN NAG PO4 NGA PO4 0.411765 0.877193
72 BDP GNS BDP GNS BDP GNS BDP 0.411215 0.661765
73 AH0 NAG 0.41 0.890909
74 GAL NAG GAL FUC 0.409524 0.884615
75 NGA THR GAL NAG 0.409091 0.980392
76 NAG GAL NAG GAL NAG GAL 0.405941 0.98
77 NAG GAL NAG GAL 0.405941 0.96
78 GAL NAG GAL NAG GAL 0.405941 0.96
79 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.405405 0.960784
80 NAG NAG NAG NAG 0.40404 0.907407
81 NAG NAG NAG 0.40404 0.907407
82 NAG NAG NAG NAG NAG NAG NAG 0.40404 0.907407
83 BMA Z4Y NAG 0.403846 0.882353
84 MAN NAG GAL 0.402062 0.9
85 NAG FUC GAL 0.402062 0.92
86 Z4S NAG NAG 0.401961 0.907407
87 A2G MBN GAL 0.4 0.901961
88 BGC GAL NAG GAL FUC 0.4 0.92
89 DJB DJB DJE 0.4 0.86
90 A2G GAL SIA 0.4 0.961538
91 NAG GAL FUC FUC 0.4 0.94
92 NDG FUC GAL FUC 0.4 0.94
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG BDP NAG BDP NAG BDP NAG; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NP3; Ligand: 2L2; 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: 4np3.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback