Receptor
PDB id Resolution Class Description Source Keywords
4A45 1.75 Å EC: 3.2.1.50 CPGH89CBM32-5, FROM CLOSTRIDIUM PERFRINGENS, IN COMPLEX WITH BETA-1,3-GALACTOSE CLOSTRIDIUM PERFRINGENS HYDROLASE FAMILY 89 GLYCOSIDE HYDROLASE FAMILY 32 CARBOHYDBINDING MODULE
Ref.: CARBOHYDRATE RECOGNITION BY AN ARCHITECTURALLY COMP ALPHA-N-ACETYLGLUCOSAMINIDASE FROM CLOSTRIDIUM PERF PLOS ONE V. 7 33524 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:2496;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
NA A:2497;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
GAL NGA B:1;
 Valid;
 none;
 Kd = 294 uM
367.351 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AAX 1.9 Å EC: 3.2.1.50 CPGH89CBM32-5, FROM CLOSTRIDIUM PERFRINGENS, IN COMPLEX WITH ACETYLGALACTOSAMINE CLOSTRIDIUM PERFRINGENS HYDROLASE FAMILY 89 GLYCOSIDE HYDROLASE FAMILY 32 CARBOHYDBINDING MODULE GH89 CBM32.
Ref.: CARBOHYDRATE RECOGNITION BY AN ARCHITECTURALLY COMP ALPHA-N-ACETYLGLUCOSAMINIDASE FROM CLOSTRIDIUM PERF PLOS ONE V. 7 33524 2012
Members (4)
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
70% Homology Family (4)
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
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: GAL NGA; Similar ligands found: 106
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL NGA 1 1
2 MAN MAN NAG 0.830769 0.978723
3 A2G NAG 0.61194 0.88
4 MAN NAG 0.606061 0.93617
5 GAL NAG GAL FUC 0.6 0.958333
6 GDL NAG 0.588235 0.88
7 MBG NAG 0.588235 0.897959
8 GAL NGA A2G 0.583333 0.88
9 3QL 0.575342 0.814815
10 NAG NAG NAG 0.565789 0.867925
11 NAG NAG NAG NAG 0.565789 0.867925
12 NAG NAG NAG NAG NAG NAG NAG 0.565789 0.867925
13 MBG A2G 0.557143 0.897959
14 NAG NAG NAG NAG NAG 0.555556 0.862745
15 NAG NAG NAG NAG NAG NAG 0.555556 0.862745
16 NAG NAG NAG NAG NAG NAG NAG NAG 0.555556 0.862745
17 NDG NAG NAG NAG NAG 0.555556 0.862745
18 BMA MAN NAG 0.552632 0.93617
19 NDG NAG 0.549296 0.862745
20 BGC GAL NGA 0.533333 0.93617
21 GAL FUC A2G 0.532468 0.916667
22 MAG 0.532258 0.875
23 2F8 0.532258 0.875
24 AH0 NAG 0.531646 0.785714
25 NAG GAL NAG 0.525641 0.88
26 BGC GAL NAG 0.525641 0.93617
27 MMA MAN NAG 0.519481 0.897959
28 NAG NOJ NAG 0.518519 0.836364
29 NAG NOJ NAG NAG 0.518519 0.821429
30 Z4S NAG NAG 0.518519 0.8
31 NG1 0.5 0.706897
32 NAG AH0 0.5 0.785714
33 LEC NGA 0.5 0.666667
34 GN1 0.5 0.706897
35 MAN MAN MAN NAG NAG 0.494118 0.88
36 BGC GAL GLA NGA 0.493976 0.93617
37 AMU NAG 0.493827 0.846154
38 NAG NGO 0.493671 0.8
39 NM9 NAG 0.4875 0.830189
40 3YW 0.485714 0.934783
41 BGC FUC GAL NAG 0.482759 0.916667
42 6Y2 0.482353 0.666667
43 NGT NAG 0.481481 0.733333
44 BGC FUC GAL FUC A2G 0.477273 0.897959
45 NAG GAL GLC NAG GLC RAM 0.476744 0.88
46 Z3Q NGA 0.47561 0.721311
47 FHY 0.465909 0.8
48 GYU 0.465753 0.754386
49 SER A2G 0.465753 0.826923
50 BMA Z4Y NAG 0.465116 0.916667
51 GAL NAG GAL 0.4625 0.93617
52 NAG BDP NAG BDP NAG BDP NAG 0.460674 0.846154
53 NAG NAG BMA 0.457831 0.884615
54 BGC GAL FUC A2G 0.455556 0.916667
55 GAL NAG 0.453333 0.93617
56 SN5 SN5 0.453333 0.754717
57 NAG NAG BMA MAN NAG 0.450549 0.862745
58 GLA NAG FUC GAL 0.449438 0.9375
59 LEC 0.448718 0.646154
60 6ZC 0.448718 0.646154
61 NAG NGT NAG 0.448276 0.721311
62 MA8 0.447368 0.826923
63 TNR 0.445946 0.843137
64 NAG FUC GAL FUC A2G 0.445652 0.862745
65 NAG GAL FUC FUC A2G 0.445652 0.862745
66 HSH A2G FUC 0.444444 0.803571
67 GYP GZL NAG 0.444444 0.882353
68 A2G GAL NAG 0.440476 0.88
69 NAG BMA 0.44 0.958333
70 A2G GAL 0.438356 0.93617
71 ALA NAG AH0 DAL 0.4375 0.77193
72 GAL NAG GAL NAG GAL 0.435294 0.88
73 MMA MAN NAG MAN NAG NAG 0.433333 0.846154
74 AMV NAG AMU NAG 0.433333 0.830189
75 MAN NAG GAL 0.432099 0.93617
76 HD4 0.432099 0.728814
77 GAL SIA NGA 0.43 0.849057
78 A2G 0.428571 0.869565
79 NGA 0.428571 0.869565
80 NAG NAG BMA MAN 0.428571 0.884615
81 HSQ 0.428571 0.869565
82 BMA MAN MAN NAG GAL NAG 0.428571 0.88
83 GAL 2NA NAG 0.428571 0.830189
84 NAG 0.428571 0.869565
85 NDG 0.428571 0.869565
86 BM3 0.428571 0.869565
87 57S 0.426829 0.728814
88 GUM 0.425532 0.758621
89 YZ0 MAN MAN NAG MAN 0.425532 0.897959
90 MAN MAN BMA 0.421053 0.723404
91 GYT 0.419753 0.779661
92 AO3 0.419355 0.656716
93 NAA AMI NAA 0.419355 0.656716
94 NAG NAG BMA MAN MAN NAG NAG 0.419048 0.867925
95 MGC GAL 0.418919 0.897959
96 NAG GAL 0.418919 0.93617
97 NAG GAL NAG GAL 0.418605 0.88
98 NAG GAL NAG GAL NAG GAL 0.418605 0.862745
99 UMG 0.416667 0.758621
100 BMX BMX BMX BM3 0.416667 0.745763
101 NAG NAG BMA BMA 0.41573 0.851852
102 NAG NAG NAG TMX 0.411765 0.733333
103 GDL PHJ NAG 0.408163 0.698413
104 AMU ALA NAG DGL 0.401961 0.818182
105 TVD GAL 0.4 0.862745
106 BGC GAL NGA GAL 0.4 0.93617
Similar Ligands (3D)
Ligand no: 1; Ligand: GAL NGA; Similar ligands found: 6
No: Ligand Similarity coefficient
1 NGA NAG 0.8881
2 MBG GAL 0.8857
3 NAG NAG 0.8823
4 GAL GAL 0.8811
5 NAG GCD 0.8802
6 BGC BGC 0.8794
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AAX; Ligand: NGA; 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: 4aax.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
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