Receptor
PDB id Resolution Class Description Source Keywords
1NOW 2.2 Å EC: 3.2.1.52 HUMAN LYSOSOMAL BETA-HEXOSAMINIDASE ISOFORM B IN COMPLEX WIT 4S,5R)-2-ACETAMIDO-3,4-DIHYDROXY-5-HYDROXYMETHYL-PIPERIDINIC HLORIDE (GALNAC-ISOFAGOMINE) HOMO SAPIENS (BETA/ALPHA)8-BARREL HOMODIMER FAMILY 20 GLYCOSIDASE HYDR
Ref.: CRYSTAL STRUCTURE OF HUMAN BETA-HEXOSAMINIDASE B: UNDERSTANDING THE MOLECULAR BASIS OF SANDHOFF AND T DISEASE J.MOL.BIOL. V. 327 1093 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:558;
A:559;
B:559;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
IFG A:557;
B:558;
Valid;
Valid;
none;
none;
submit data
204.224 C8 H16 N2 O4 CC(=O...
NAG NAG C:1;
D:1;
Part of Protein;
Part of Protein;
none;
none;
submit data
408.404 n/a O=C(N...
SO4 B:557;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NOW 2.2 Å EC: 3.2.1.52 HUMAN LYSOSOMAL BETA-HEXOSAMINIDASE ISOFORM B IN COMPLEX WIT 4S,5R)-2-ACETAMIDO-3,4-DIHYDROXY-5-HYDROXYMETHYL-PIPERIDINIC HLORIDE (GALNAC-ISOFAGOMINE) HOMO SAPIENS (BETA/ALPHA)8-BARREL HOMODIMER FAMILY 20 GLYCOSIDASE HYDR
Ref.: CRYSTAL STRUCTURE OF HUMAN BETA-HEXOSAMINIDASE B: UNDERSTANDING THE MOLECULAR BASIS OF SANDHOFF AND T DISEASE J.MOL.BIOL. V. 327 1093 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 1O7A - GDL C8 H13 N O6 CC(=O)N[C@....
2 1NOW - IFG C8 H16 N2 O4 CC(=O)N[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1O7A - GDL C8 H13 N O6 CC(=O)N[C@....
2 1NOW - IFG C8 H16 N2 O4 CC(=O)N[C@....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1O7A - GDL C8 H13 N O6 CC(=O)N[C@....
2 1NOW - IFG C8 H16 N2 O4 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IFG; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 IFG 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: IFG; Similar ligands found: 152
No: Ligand Similarity coefficient
1 A2G 0.9807
2 GNL 0.9790
3 NGA 0.9751
4 NSG 0.9703
5 3XR 0.9613
6 NAG 0.9567
7 DJN 0.9562
8 BBK 0.9484
9 TNX 0.9448
10 NGT 0.9430
11 NDG 0.9401
12 GDL 0.9397
13 NOK 0.9383
14 ZPF 0.9380
15 NGW 0.9274
16 EPR 0.9253
17 HHT 0.9239
18 GZQ 0.9206
19 K82 0.9205
20 57O 0.9154
21 BEU 0.9149
22 SIZ 0.9133
23 NGO 0.9125
24 86L 0.9122
25 F34 0.9108
26 GC3 0.9102
27 2GS 0.9099
28 54Z 0.9063
29 GC2 0.9026
30 NFM 0.9026
31 PQZ 0.9019
32 9R5 0.9017
33 LTM 0.8997
34 BM3 0.8988
35 IAC 0.8976
36 BNX 0.8962
37 NLA 0.8960
38 MS9 0.8949
39 W81 0.8937
40 CFA 0.8930
41 6FZ 0.8926
42 KP6 0.8926
43 TSR 0.8909
44 5FN 0.8899
45 2CZ 0.8896
46 S24 0.8890
47 AMG 0.8890
48 3DM 0.8889
49 MQB 0.8878
50 1BW 0.8877
51 MNP 0.8872
52 OMD 0.8869
53 HQ9 0.8869
54 MS0 0.8862
55 NVU 0.8861
56 ICB 0.8858
57 QUS 0.8857
58 IOS 0.8849
59 FLC 0.8843
60 7QS 0.8840
61 PA5 0.8838
62 A6P 0.8836
63 2AL 0.8835
64 MP5 0.8833
65 XEN 0.8833
66 MAG 0.8826
67 GLC 0.8824
68 NLG 0.8823
69 SR1 0.8814
70 SBK 0.8814
71 NOJ 0.8811
72 HJ7 0.8810
73 0JD 0.8807
74 ZB1 0.8802
75 AEH 0.8791
76 YI6 0.8790
77 LOG 0.8789
78 YTX 0.8785
79 PSJ 0.8777
80 7Q1 0.8777
81 3BU 0.8764
82 TAG 0.8761
83 SF6 0.8760
84 SRO 0.8760
85 LLH 0.8759
86 TSS 0.8758
87 SOR 0.8758
88 IOP 0.8757
89 GLO 0.8754
90 CSN 0.8754
91 LPK 0.8753
92 CIT 0.8750
93 CS2 0.8747
94 HWD 0.8740
95 ICT 0.8738
96 DVQ 0.8738
97 HSX 0.8735
98 0LH 0.8734
99 FTV 0.8733
100 9KH 0.8720
101 KG1 0.8718
102 BCU 0.8707
103 14W 0.8705
104 61M 0.8702
105 PMP 0.8698
106 HQ6 0.8695
107 EV3 0.8695
108 AOS 0.8694
109 X1P 0.8690
110 RES 0.8689
111 I2E 0.8681
112 9BF 0.8681
113 FWD 0.8676
114 PLP 0.8666
115 PPT 0.8656
116 GCO 0.8653
117 5WZ 0.8648
118 LFC 0.8647
119 GL1 0.8645
120 ASC 0.8639
121 SQV 0.8639
122 MFU 0.8638
123 BDF 0.8636
124 4HM 0.8633
125 A5P 0.8631
126 IFL 0.8626
127 790 0.8622
128 LYL 0.8622
129 NPA 0.8615
130 FUD 0.8608
131 SFU 0.8606
132 ZON 0.8606
133 EUG 0.8602
134 MZM 0.8598
135 ARW 0.8592
136 FA3 0.8590
137 CIP 0.8585
138 CWD 0.8584
139 1AL 0.8579
140 HJH 0.8579
141 SDD 0.8576
142 IWD 0.8575
143 BWD 0.8574
144 FA1 0.8572
145 DXP 0.8566
146 FRU 0.8564
147 BK9 0.8555
148 OIA 0.8529
149 STT 0.8528
150 3S6 0.8524
151 HA5 0.8518
152 AOR 0.8506
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NOW; Ligand: IFG; 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: 1now.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1NOW; Ligand: IFG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1now.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1NOW; Ligand: IFG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1now.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1NOW; Ligand: IFG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1now.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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