Receptor
PDB id Resolution Class Description Source Keywords
4D72 2.11 Å EC: 3.2.1.102 CRYSTAL STRUCTURE OF A FAMILY 98 GLYCOSIDE HYDROLASE CATALYT (SP3GH98) IN COMPLEX WITH THE TYPE 2 BLOOD GROUP A-TETRASAC( E558A L19 MUTANT) STREPTOCOCCUS PNEUMONIAE HYDROLASE BLOOD GROUP ANTIGEN
Ref.: TOWARDS EFFICIENT ENZYMES FOR THE GENERATION OF UNI BLOOD THROUGH STRUCTURE-GUIDED DIRECTED EVOLUTION. J.AM.CHEM.SOC. V. 137 5695 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:2012;
A:2011;
 Invalid;
Invalid;
 none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
NAG GAL FUC A2G B:1;
 Valid;
 none;
 submit data
734.702 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4D71 1.77 Å EC: 3.2.1.102 CRYSTAL STRUCTURE OF A FAMILY 98 GLYCOSIDE HYDROLASE CATALYT (SP3GH98) IN COMPLEX WITH THE TYPE 2 BLOOD GROUP A-TETRASAC( E558A X02 MUTANT) STREPTOCOCCUS PNEUMONIAE HYDROLASE BLOOD GROUP ANTIGEN
Ref.: TOWARDS EFFICIENT ENZYMES FOR THE GENERATION OF UNI BLOOD THROUGH STRUCTURE-GUIDED DIRECTED EVOLUTION. J.AM.CHEM.SOC. V. 137 5695 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4D71 - NAG GAL FUC A2G n/a n/a
2 2WMK - NAG FUC GAL FUC A2G n/a n/a
3 4D72 - NAG GAL FUC A2G n/a n/a
4 2WMJ - GAL FUC GLA 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 1 families.
1 4D71 - NAG GAL FUC A2G n/a n/a
2 2WMK - NAG FUC GAL FUC A2G n/a n/a
3 4D72 - NAG GAL FUC A2G n/a n/a
4 2WMJ - GAL FUC GLA n/a n/a
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2WMH - GAL FUC n/a n/a
2 2WMG - NAG FUC GAL FUC n/a n/a
3 4D71 - NAG GAL FUC A2G n/a n/a
4 2WMK - NAG FUC GAL FUC A2G n/a n/a
5 4D72 - NAG GAL FUC A2G n/a n/a
6 2WMJ - GAL FUC GLA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NAG GAL FUC A2G; Similar ligands found: 115
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG GAL FUC A2G 1 1
2 NAG GAL FUC GLA 0.75 1
3 NDG FUC GAL FUC 0.739726 0.978723
4 NAG GAL FUC FUC 0.739726 0.978723
5 NAG GAL FUC 0.712329 1
6 GLC GAL BGC FUC 0.695652 0.73913
7 BGC GAL FUC 0.695652 0.73913
8 NAG GAL 0.671642 0.978261
9 MAG GAL FUC FUC 0.649351 0.958333
10 MAG FUC GAL FUC 0.649351 0.958333
11 GLA NAG GAL FUC 0.62963 1
12 BGC GAL NAG GAL FUC 0.62069 1
13 GAL NAG GAL FUC FUC 0.619048 0.978723
14 NAG FUC GAL 0.597403 1
15 GDL NAG 0.597222 0.958333
16 BGC GAL NAG GAL FUC FUC 0.593407 0.978723
17 NAG GAL GAL 0.592105 0.978261
18 GAL NAG GAL FUC 0.588235 0.958333
19 NAG NAG BMA MAN NAG 0.579545 0.938776
20 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.576087 0.978261
21 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.569892 0.978261
22 BGC GAL FUC A2G 0.568182 1
23 NAG NAG NAG NAG NAG NAG 0.565789 0.938776
24 NAG NAG NAG NAG NAG 0.565789 0.938776
25 NAG NAG NAG NAG NAG NAG NAG NAG 0.565789 0.938776
26 NDG NAG NAG NAG NAG 0.565789 0.938776
27 NAG FUC 0.561644 0.978261
28 NDG GAL FUC FUC 0.554217 0.9
29 XYS GAL FUC 0.551282 0.723404
30 NAG G6S 0.55 0.714286
31 NAG BMA MAN MAN NAG GAL NAG GAL 0.541667 0.938776
32 NAG GAL NAG 0.536585 0.958333
33 NAG GAL NAG GAL 0.535714 0.958333
34 NAG GAL NAG GAL NAG GAL 0.535714 0.938776
35 NAG NON FUC GAL FUC 0.531915 0.836364
36 NAG GAL BGC GAL 0.53012 0.978261
37 BGC GAL FUC GLA 0.52439 0.73913
38 GAL FUC A2G 0.52439 1
39 NAG GAL FUC FUC A2G 0.521739 0.938776
40 NAG FUC GAL FUC A2G 0.521739 0.938776
41 NDG BMA MAN MAN NAG GAL NAG 0.514852 0.938776
42 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.514563 0.958333
43 NAG NAG NAG TMX 0.511905 0.793103
44 NAG NAG BMA MAN MAN NAG GAL NAG 0.509804 0.938776
45 NDG BMA MAN MAN NAG MAN MAN 0.509804 0.958333
46 BGC FUC GAL FUC A2G 0.505495 0.978723
47 GLC GAL NAG GAL FUC GLA 0.505155 1
48 NAG NAG 0.5 0.938776
49 GAL NAG FUC GAL 0.5 1
50 BGC FUC GAL NAG GAL 0.494737 1
51 BHE 0.493827 0.648148
52 BGC FUC GAL 0.493506 0.73913
53 GLC BGC FUC GAL 0.493506 0.73913
54 NAG GAL UNU 0.488636 0.9
55 4YA 0.4875 0.648148
56 MAG SGA FUC 0.483516 0.730159
57 MAN NAG GAL 0.481928 0.978261
58 GLC GAL NAG GAL FUC A2G 0.480392 0.938776
59 NAG BMA MAN MAN MAN MAN 0.478723 0.978261
60 BGC FUC GAL NAG 0.478261 1
61 TVD GAL 0.473684 0.938776
62 NAG TA5 FUC 0.47191 0.681818
63 SN5 SN5 0.468354 0.823529
64 ASG 0.465753 0.650794
65 NAG NAG MAN MAN MAN 0.463918 0.958333
66 GLA NAG FUC GAL 0.462366 0.978723
67 GAL FUC GAL 0.461538 0.73913
68 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.459184 0.92
69 NAG GCS GCS 0.455556 0.9
70 A2G GAL 0.454545 0.978261
71 BGC GAL NGA 0.452381 0.978261
72 MAN MAN NAG 0.448276 0.9375
73 BGC GAL NGA GAL 0.448276 0.978261
74 NAG GAL BEK 0.443299 0.807018
75 MMA MAN NAG 0.44186 0.978723
76 GAL NAG GAL 0.44186 0.978261
77 BMA MAN MAN NAG GAL NAG 0.441176 0.958333
78 MAN MAN MAN NAG NAG 0.44086 0.958333
79 MAG FUC G4S 0.44086 0.692308
80 BGC GAL NAG GAL 0.438202 0.978261
81 NAG T45 FUC 0.4375 0.671642
82 BGC GAL SIA NGA GAL FUC 0.435484 0.884615
83 C4W NAG FUC BMA 0.434343 0.884615
84 KPM 0.431579 0.865385
85 MAN NAG 0.43038 0.978261
86 HSH A2G FUC 0.427083 0.836364
87 NDG NAG 0.426829 0.938776
88 GAL FUC 0.426667 0.702128
89 HSQ 0.426471 0.869565
90 A2G 0.426471 0.869565
91 NGA 0.426471 0.869565
92 NAG 0.426471 0.869565
93 NDG 0.426471 0.869565
94 BM3 0.426471 0.869565
95 MAG FUC SGA 0.421053 0.692308
96 BMA MAN NAG 0.420455 0.978261
97 C4W NAG FUC BMA MAN NAG GAL 0.419643 0.793103
98 C4W NAG FUC BMA MAN NAG 0.419643 0.884615
99 BGC GAL GLA NGA GAL 0.419355 0.978261
100 C4W NAG FUC BMA MAN MAN NAG NAG 0.418803 0.884615
101 MGC GAL 0.417722 0.978723
102 GAL NAG GAL NAG GAL 0.417582 0.958333
103 BGC GAL NAG 0.41573 0.978261
104 MAN MAN MAN GLC 0.414634 0.717391
105 MBG A2G 0.414634 0.978723
106 NAG NAG FUL BMA MAN MAN NAG GAL 0.413793 0.867925
107 NAG GCU NAG GCD 0.411215 0.851852
108 BGC GAL GLA NGA 0.408602 0.978261
109 AMU NAG 0.406593 0.92
110 NAG NAG BMA 0.406593 0.884615
111 MBG GLA 0.402778 0.723404
112 A2G NAG 0.402439 0.958333
113 NAG BMA 0.402439 0.88
114 MMA MAN NAG MAN NAG NAG 0.402062 0.92
115 C4W NAG FUC BMA MAN MAN NAG GAL NAG 0.401639 0.793103
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG GAL FUC A2G; Similar ligands found: 1
No: Ligand Similarity coefficient
1 GLC GAL FUC A2G 0.9077
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4D71; Ligand: NAG GAL FUC A2G; 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: 4d71.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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