Receptor
PDB id Resolution Class Description Source Keywords
2J1E 2.4 Å EC: 3.-.-.- HIGH RESOLUTION CRYSTAL STRUCTURE OF CBM32 FROM A N-ACETYL-B HEXOSAMINIDASE IN COMPLEX WITH LACNAC CLOSTRIDIUM PERFRINGENS PROTEIN-CARBOHYDRATE INTERACTIONS GLYCOSIDE HYDROLASE CARBBINDING MODULE HYDROLASE CBM
Ref.: THE INTERACTION OF A CARBOHYDRATE-BINDING MODULE FR CLOSTRIDIUM PERFRINGENS N-ACETYL-BETA-HEXOSAMINIDAS ITS CARBOHYDRATE RECEPTOR J.BIOL.CHEM. V. 281 37748 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1770;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
NDG GAL B:1;
 Valid;
 none;
 Ka = 111 M^-1
383.35 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2J1E 2.4 Å EC: 3.-.-.- HIGH RESOLUTION CRYSTAL STRUCTURE OF CBM32 FROM A N-ACETYL-B HEXOSAMINIDASE IN COMPLEX WITH LACNAC CLOSTRIDIUM PERFRINGENS PROTEIN-CARBOHYDRATE INTERACTIONS GLYCOSIDE HYDROLASE CARBBINDING MODULE HYDROLASE CBM
Ref.: THE INTERACTION OF A CARBOHYDRATE-BINDING MODULE FR CLOSTRIDIUM PERFRINGENS N-ACETYL-BETA-HEXOSAMINIDAS ITS CARBOHYDRATE RECEPTOR J.BIOL.CHEM. V. 281 37748 2006
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 2J7M Ka = 1200 M^-1 NDG GAL FUC n/a n/a
2 2J1A Kd = 980 uM GAL C6 H12 O6 C([C@@H]1[....
3 2J1E Ka = 111 M^-1 NDG GAL n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 2J7M Ka = 1200 M^-1 NDG GAL FUC n/a n/a
2 2J1A Kd = 980 uM GAL C6 H12 O6 C([C@@H]1[....
3 2J1E Ka = 111 M^-1 NDG GAL n/a n/a
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4A45 Kd = 294 uM GAL NGA n/a n/a
2 4AAX Kd = 199 uM NGA C8 H15 N O6 CC(=O)N[C@....
3 4A41 Kd = 591 uM GAL C6 H12 O6 C([C@@H]1[....
4 4A44 - SER A2G n/a n/a
5 2J7M Ka = 1200 M^-1 NDG GAL FUC n/a n/a
6 2J1A Kd = 980 uM GAL C6 H12 O6 C([C@@H]1[....
7 2J1E Ka = 111 M^-1 NDG GAL n/a n/a
8 2V72 Ka = 1360 M^-1 GAL C6 H12 O6 C([C@@H]1[....
9 4P5Y Kd = 0.9 mM NGA C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NDG GAL; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 NDG GAL 1 1
2 NAG GAL 0.507463 0.741379
3 GLC BGC FUC GAL 0.464789 0.607143
4 BGC FUC GAL 0.464789 0.607143
5 BGC GAL FUC GLA 0.461538 0.607143
6 BGC GAL FUC 0.452055 0.607143
7 GLC GAL BGC FUC 0.452055 0.607143
8 NAG GAL GAL 0.447368 0.741379
9 TVD GAL 0.442857 0.693548
10 BGC GAL NGA GAL 0.4375 0.741379
11 NGT GAL 0.432432 0.606061
12 NAG GAL BGC GAL 0.432099 0.741379
13 GAL FUC GAL 0.430556 0.607143
14 GAL NAG GAL 0.43038 0.741379
15 BGC GAL NAG GAL 0.426829 0.741379
16 GLC BGC G6D ACI 0.425287 0.655738
17 NAG BMA 0.424658 0.677419
18 BGC GLC AGL GLC GLC GLC 0.423529 0.728814
19 A2G GAL 0.422535 0.741379
20 MAN NAG GAL 0.417722 0.741379
21 ABL 0.414286 0.688525
22 NAG G6S 0.4125 0.638889
23 BGC GAL GLA NGA GAL 0.406977 0.741379
24 GLC GLC GLC G6D ACI GLC GLC 0.406593 0.655738
25 GLC GLC G6D ACI 0.406593 0.634921
26 BGC GAL NGA 0.405063 0.741379
27 NAG GAL NAG GAL 0.404762 0.704918
28 GAL NAG GAL NAG GAL 0.404762 0.704918
29 NAG GAL NAG GAL NAG GAL 0.404762 0.693548
30 NAG GAL FUC GLA 0.402299 0.728814
31 NAG FUC GAL 0.4 0.728814
32 NOY BGC 0.4 0.688525
33 NOJ GLC 0.4 0.603175
Similar Ligands (3D)
Ligand no: 1; Ligand: NDG GAL; Similar ligands found: 27
No: Ligand Similarity coefficient
1 NDG GCD 0.9497
2 GLC GAL 0.9259
3 BGC GAL 0.9207
4 GAL NOK 0.9131
5 NOK GAL 0.9131
6 GAL NGT 0.9117
7 MGC GAL 0.9038
8 LOG GAL 0.8947
9 GAL GAL 0.8924
10 NAG GC4 0.8909
11 BGC BGC 0.8893
12 NAG NAG 0.8890
13 GLC BGC 0.8879
14 SN5 SN5 0.8878
15 NDG NAG 0.8863
16 GAL GC2 0.8862
17 FRU GAL 0.8851
18 PA1 GCS 0.8850
19 NGA GCD 0.8812
20 NGA GAL 0.8805
21 BGC Z9D 0.8793
22 GAL NAG 0.8780
23 BGC SGA 0.8726
24 SHG BGC 0.8705
25 WAN 0.8660
26 BMA GAL 0.8658
27 GAL SO4 GAL 0.8604
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2J1E; Ligand: NDG GAL; 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: 2j1e.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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