Receptor
PDB id Resolution Class Description Source Keywords
2JCR 2 Å NON-ENZYME: IMMUNE THE HYALURONAN BINDING DOMAIN OF MURINE CD44 IN A TYPE B COM AN HA 8-MER MUS MUSCULUS SUGAR-BINDING PROTEIN HYAURONAN LINK-DOMAIN PROTEOGLYCANPOLYMORPHISM BLOOD GROUP ANTIGEN ALTERNATIVE SPLICING LEANTIGEN MEMBRANE RECEPTOR SULFATION GLYCOPROTEIN C-TYPCELL ADHESION EXTRACELLULAR MATRIX PYRROLIDONE CARBOXYLICTRANSMEMBRANE SUGAR-BINDING PHOSPHORYLATION SUGAR BINDIN
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 A:1175;
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 208 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 62 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 42 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 BDP NAG BDP NAG BDP NAG; Similar ligands found: 124
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 NAG A2G 0.684211 0.96
4 NAG NGA 0.684211 0.96
5 NAG BDP 0.6375 0.94
6 GAL A2G 0.582278 0.9
7 GAL NGA 0.582278 0.9
8 A2G GAL 0.582278 0.9
9 NAG BDP NAG BDP 0.58 0.943396
10 GAL NGA A2G 0.576471 0.96
11 ASG IDR IDR ASG 0.534653 0.753846
12 NDG BDP BDP NPO NDG 0.527778 0.78125
13 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.52 0.96
14 1GN ACY GAL ACY 1GN BGC GAL BGC 0.52 0.96
15 GC4 NAG 0.516854 0.901961
16 DR3 0.516484 0.92
17 NAG A2G GAL 0.516129 0.96
18 NAG AMU 0.516129 1
19 NAG MUB 0.516129 1
20 ASG BDP GCD NG6 0.513043 0.757576
21 GAL NAG 0.511905 0.9
22 NAG GAL 0.511905 0.9
23 A2G GAL FUC 0.5 0.92
24 A2G GLA FUC 0.5 0.92
25 NGA GAL BGC 0.5 0.9
26 NGA GAL FUC 0.5 0.92
27 FUC GAL A2G 0.5 0.92
28 FUC GLA A2G 0.5 0.92
29 CBS CBS 0.488372 0.96
30 NAG GDL 0.488372 0.96
31 CBS 0.488372 0.96
32 NDG NAG 0.488372 0.96
33 FUC GAL NAG A2G FUC 0.485437 0.98
34 NAG GAL FUC FUC A2G 0.485437 0.98
35 NGA GLA GAL BGC 0.484536 0.9
36 NAG GAL BGC 0.478723 0.9
37 NAG GAL NAG 0.478723 0.96
38 NAG MAN BMA 0.478261 0.9
39 NAG GCU NAG GCD 0.477477 0.925926
40 NAG MBG 0.471264 0.901961
41 GAL MGC 0.470588 0.901961
42 ASG BDP ASG GCD 0.469565 0.716418
43 GAL NAG GAL GLC 0.46875 0.9
44 BGC GAL NAG GAL 0.46875 0.9
45 NAG NAG NAG NAG NAG NAG 0.466667 0.98
46 NAG NAG NAG NDG 0.466667 0.98
47 NAG NAG NAG NAG NAG 0.466667 0.98
48 NDG NAG NAG 0.466667 0.98
49 NAG NAG NDG NAG 0.466667 0.98
50 CTO 0.466667 0.98
51 NAG NAG NAG NAG NDG 0.466667 0.98
52 NDG NAG NAG NDG 0.466667 0.98
53 NDG NAG NAG NAG 0.466667 0.98
54 NAG NAG NDG 0.466667 0.98
55 NAG NAG NAG NAG NAG NAG NAG NAG 0.466667 0.98
56 MBG A2G 0.465909 0.901961
57 A2G MBG 0.465909 0.901961
58 GAL NGA GLA BGC GAL 0.464646 0.9
59 NGA GAL 0.460674 0.846154
60 LEC NGA 0.46 0.78125
61 FUC GAL NAG A2G 0.451923 0.98
62 A2G GAL BGC FUC 0.451923 0.92
63 A2G GAL NAG FUC 0.451923 0.98
64 A2G GAL NAG FUC GAL GLC 0.451327 0.98
65 GLC GAL NAG GAL FUC A2G 0.451327 0.98
66 FUC BGC GAL NAG 0.446602 0.92
67 BGC FUC GAL FUC A2G 0.442308 0.94
68 GLC FUC GAL FUC A2G 0.442308 0.94
69 GCD NGA 0.442105 0.903846
70 NGA GCD 0.442105 0.903846
71 GAD NDG 0.442105 0.903846
72 NAG MAN MMA 0.442105 0.901961
73 NAG GAD 0.442105 0.903846
74 3QL 0.43617 0.888889
75 NAG NAG 0.434783 0.87037
76 NAG NDG 0.434783 0.87037
77 MAN MAN NAG 0.43299 0.865385
78 GAL A2G THR 0.43299 0.980392
79 UCD 0.431579 0.884615
80 NAG MAN MAN 0.428571 0.9
81 NGA SER GAL 0.427083 0.90566
82 A2G SER GAL 0.427083 0.90566
83 GAL SER A2G 0.427083 0.90566
84 GAL TNR 0.427083 0.90566
85 MAG 0.419753 0.843137
86 2F8 0.419753 0.843137
87 NAG AMU NAG AMV 0.419048 0.980392
88 NAG NM9 0.418367 0.942308
89 NAG AH0 0.417476 0.925926
90 NAG AMU ALA DGL 0.417391 0.925926
91 NAG MU2 0.413793 0.909091
92 NAG MAN MAN MAN NAG 0.413462 0.96
93 NAG MAN 0.413043 0.94
94 THR NGA GAL NAG 0.412844 0.980392
95 AH0 NAG 0.41 0.890909
96 BGA 0.407407 0.810345
97 NAG GAL GAL NAG GAL 0.405941 0.96
98 NAG GAL GAL NAG 0.405941 0.96
99 GAL NAG GAL NAG GAL NAG 0.405941 0.98
100 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.405405 0.960784
101 NAG NAG NAG 0.40404 0.907407
102 NAG NAG NAG NAG 0.40404 0.907407
103 BMA Z4Y NAG 0.403846 0.882353
104 FUC NDG GAL 0.402062 0.92
105 GAL NDG FUC 0.402062 0.92
106 GAL NAG MAN 0.402062 0.9
107 Z4S NAG NAG 0.401961 0.907407
108 GLC GAL NAG GAL 0.401961 0.9
109 LAT NAG GAL 0.401961 0.9
110 SIA GAL A2G 0.4 0.961538
111 NGA GAL SIA 0.4 0.961538
112 FUC GAL NAG GAL BGC 0.4 0.92
113 BCW 0.4 0.94
114 GAL A2G MBN 0.4 0.901961
115 GAL GLC NAG GAL FUC 0.4 0.92
116 GLC NAG GAL GAL FUC 0.4 0.92
117 FUC GAL NAG FUC 0.4 0.94
118 GAL NAG FUC FUC 0.4 0.94
119 FUC NAG GAL FUC 0.4 0.94
120 DJB DJB DJE 0.4 0.86
121 GAL NDG FUC FUC 0.4 0.94
122 BDZ 0.4 0.94
123 FUC GAL NDG FUC 0.4 0.94
124 FUC NDG GAL FUC 0.4 0.94
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
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