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 COMPLEX WITH 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
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 GCU NAG GCU NAG GCU 5AX A:1175;
Valid;
none;
submit data
1356.14 n/a O=C([...
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 199 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 GCU NAG GCU NAG GCU 5AX 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 65 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 GCU NAG GCU NAG GCU 5AX 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 43 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 GCU NAG GCU NAG GCU 5AX 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
Ligand no: 1; Ligand: NAG GCU NAG GCU NAG GCU 5AX; Similar ligands found: 127
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG BDP NAG BDP NAG BDP NAG 1 1
2 NAG GCU NAG GCU NAG GCU 5AX 1 1
3 NAG BDP NAG BDP NAG BDP 0.6875 0.961538
4 NAG A2G 0.684211 0.96
5 NAG NGA 0.684211 0.96
6 NAG BDP 0.6375 0.94
7 A2G GAL 0.582278 0.9
8 GAL NGA 0.582278 0.9
9 GAL A2G 0.582278 0.9
10 NAG BDP NAG BDP 0.58 0.943396
11 GAL NGA A2G 0.571429 0.941176
12 ASG IDR IDR ASG 0.555556 0.777778
13 FUC NAG 0.53012 0.9
14 NDG BDP BDP NPO NDG 0.527778 0.78125
15 ASG BDP GCD NG6 0.521739 0.78125
16 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.52 0.96
17 1GN ACY GAL ACY 1GN BGC GAL BGC 0.52 0.96
18 GC4 NAG 0.516854 0.901961
19 NAG GAL FUC 0.516484 0.92
20 DR3 0.516484 0.92
21 NAG MUB 0.516129 1
22 NAG AMU 0.516129 1
23 NGA GAL 0.511905 0.9
24 GAL NAG 0.511905 0.9
25 NAG GAL 0.511905 0.9
26 NGA GAL FUC 0.5 0.92
27 FUC GL0 A2G 0.5 0.92
28 FUC GAL A2G 0.5 0.92
29 MAN NAG 0.5 0.9
30 A2G GAL FUC 0.5 0.92
31 FUC GLA A2G 0.5 0.92
32 NGA GAL BGC 0.5 0.9
33 A2G GLA FUC 0.5 0.92
34 NAG NDG 0.488372 0.96
35 NAG GDL 0.488372 0.96
36 CBS 0.488372 0.96
37 CBS CBS 0.488372 0.96
38 NAG GAL FUC FUC A2G 0.485437 0.98
39 FUC GAL NAG A2G FUC 0.485437 0.98
40 NGA GLA GAL BGC 0.484536 0.9
41 ASG BDP ASG GCD 0.482456 0.738462
42 NAG GAL BGC 0.478723 0.9
43 NAG GAL NAG 0.478723 0.96
44 NAG GCU NAG GCD 0.477477 0.925926
45 NAG MBG 0.471264 0.901961
46 GAL MGC 0.470588 0.901961
47 BGC GAL NAG GAL 0.46875 0.9
48 GAL NAG GAL BGC 0.46875 0.9
49 LAT NAG GAL 0.46875 0.9
50 CTO 0.466667 0.98
51 NDG NAG NAG 0.466667 0.98
52 NDG NAG NAG NAG 0.466667 0.98
53 NDG NAG NAG NDG NAG 0.466667 0.98
54 NAG NAG NAG NDG 0.466667 0.98
55 NDG NAG NAG NDG 0.466667 0.98
56 NAG NAG NAG NAG NAG NAG NAG NAG 0.466667 0.98
57 NAG NAG NAG NAG NDG NAG 0.466667 0.98
58 NAG NAG NAG NAG NAG NAG 0.466667 0.98
59 NAG NAG NDG 0.466667 0.98
60 NAG NAG NAG 0.466667 0.98
61 NAG NAG NAG NAG NAG 0.466667 0.98
62 NAG NAG NAG NAG NDG 0.466667 0.98
63 NAG NAG NAG NAG 0.466667 0.98
64 MBG A2G 0.465909 0.901961
65 A2G MBG 0.465909 0.901961
66 GAL NGA GLA BGC GAL 0.464646 0.9
67 NDG NAG 0.460674 0.98
68 LEC NGA 0.46 0.78125
69 A2G GAL BGC FUC 0.451923 0.92
70 A2G GAL NAG FUC 0.451923 0.98
71 GLC GAL NAG GAL FUC A2G 0.451327 0.98
72 A2G GAL NAG FUC GAL GLC 0.451327 0.98
73 RAM GLC GAL NAG NAG GLC 0.448 0.924528
74 FUC BGC GAL NAG 0.446602 0.92
75 BDP ASG BDP ASG BDP ASG 0.443478 0.731343
76 BGC FUC GAL FUC A2G 0.442308 0.94
77 GLC FUC GAL FUC A2G 0.442308 0.94
78 GCD NGA 0.442105 0.903846
79 GAD NDG 0.442105 0.903846
80 NGA GCD 0.442105 0.903846
81 NAG GAD 0.442105 0.903846
82 NAG MAN MMA 0.442105 0.901961
83 3QL 0.43617 0.888889
84 NAG NAG 0.434783 0.87037
85 MAN MAN NAG 0.43299 0.865385
86 GAL A2G THR 0.43299 1
87 NGA SER GAL 0.431579 0.941176
88 GAL TNR 0.431579 0.941176
89 GAL SER A2G 0.431579 0.941176
90 UCD 0.431579 0.884615
91 A2G SER GAL 0.431579 0.941176
92 NAG MAN MAN 0.428571 0.9
93 NAG MAN BMA 0.428571 0.9
94 2F8 0.419753 0.843137
95 MAG 0.419753 0.843137
96 NAG AMU NAG AMV 0.419048 0.980392
97 NAG NM9 0.418367 0.942308
98 NAG AH0 0.417476 0.925926
99 NAG MU2 0.413793 0.909091
100 NAG MAN MAN MAN NAG 0.413462 0.96
101 AH0 NAG 0.41 0.890909
102 BGA 0.407407 0.810345
103 NAG AMU ALA DGL 0.40678 0.925926
104 NAG GAL GAL NAG GAL 0.405941 0.96
105 NAG GAL GAL NAG 0.405941 0.96
106 GAL NAG GAL NAG GAL NAG 0.405941 0.98
107 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.405405 0.960784
108 GAL NAG MAN 0.402062 0.9
109 FUC NDG GAL 0.402062 0.92
110 MAN NAG GAL 0.402062 0.9
111 FUC NAG GAL 0.402062 0.92
112 GAL NAG FUC 0.402062 0.92
113 GAL NDG FUC 0.402062 0.92
114 NAG NGO 0.402062 0.888889
115 GLC GAL NAG GAL 0.401961 0.9
116 BCW 0.4 0.94
117 BDZ 0.4 0.94
118 SIA GAL A2G 0.4 0.961538
119 FUC NAG GAL FUC 0.4 0.94
120 GAL NAG FUC FUC 0.4 0.94
121 FUC GAL NDG FUC 0.4 0.94
122 FUC NDG GAL FUC 0.4 0.94
123 NGA GAL SIA 0.4 0.961538
124 FUC GAL NAG FUC 0.4 0.94
125 GAL NDG FUC FUC 0.4 0.94
126 NAG NAG NAG NAG NAG NAG NAG 0.4 0.890909
127 FUC GAL NAG GAL BGC 0.4 0.92
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NP3; Ligand: 2L2; Similar sites found: 3
This union binding pocket(no: 1) in the query (biounit: 4np3.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2XG5 EC5 0.01097 0.41578 6
2 2XG5 EC2 0.01097 0.41578 6
3 4LO2 GAL BGC 0.01022 0.436 12.2449
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