Receptor
PDB id Resolution Class Description Source Keywords
2NSX 2.11 Å EC: 3.2.1.45 STRUCTURE OF ACID-BETA-GLUCOSIDASE WITH PHARMACOLOGICAL CHAP PROVIDES INSIGHT INTO GAUCHER DISEASE HOMO SAPIENS TIM-BARREL GLYCOSIDASE CEREZYME HYDROLYSIS HYDROLASE
Ref.: STRUCTURE OF ACID BETA-GLUCOSIDASE WITH PHARMACOLOG CHAPERONE PROVIDES INSIGHT INTO GAUCHER DISEASE. NAT.CHEM.BIOL. V. 3 101 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:504;
C:502;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
IFM B:506;
D:503;
Valid;
Valid;
none;
none;
ic50 = 59 nM
147.172 C6 H13 N O3 C1[C@...
NAG B:498;
B:499;
D:498;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NDG A:498;
C:498;
Part of Protein;
Part of Protein;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
SO4 A:499;
A:500;
A:501;
A:502;
A:503;
B:500;
B:501;
B:502;
B:503;
B:504;
B:505;
C:499;
C:500;
C:501;
D:499;
D:500;
D:501;
D:502;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2NSX 2.11 Å EC: 3.2.1.45 STRUCTURE OF ACID-BETA-GLUCOSIDASE WITH PHARMACOLOGICAL CHAP PROVIDES INSIGHT INTO GAUCHER DISEASE HOMO SAPIENS TIM-BARREL GLYCOSIDASE CEREZYME HYDROLYSIS HYDROLASE
Ref.: STRUCTURE OF ACID BETA-GLUCOSIDASE WITH PHARMACOLOG CHAPERONE PROVIDES INSIGHT INTO GAUCHER DISEASE. NAT.CHEM.BIOL. V. 3 101 2007
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2WCG ic50 = 4 uM MT5 C15 H30 N3 O4 CCCCCCCC[N....
2 2V3E Ki = 0.3 uM NND C15 H31 N O4 CCCCCCCCC[....
3 3GXF - IFM C6 H13 N O3 C1[C@@H]([....
4 2XWE Ka = 2113 M^-1 AMF C15 H28 N2 O4 S CCCCCCCCN=....
5 2V3D Ki = 116 uM NBV C10 H21 N O4 CCCC[N@@]1....
6 2NSX ic50 = 59 nM IFM C6 H13 N O3 C1[C@@H]([....
7 3RIK ic50 = 3.4 mM 3RI C8 H17 N O5 C1[C@@H]([....
8 3RIL ic50 = 146 uM 3RK C6 H13 N O4 C1[C@@H]([....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2WCG ic50 = 4 uM MT5 C15 H30 N3 O4 CCCCCCCC[N....
2 2V3E Ki = 0.3 uM NND C15 H31 N O4 CCCCCCCCC[....
3 3GXF - IFM C6 H13 N O3 C1[C@@H]([....
4 2XWE Ka = 2113 M^-1 AMF C15 H28 N2 O4 S CCCCCCCCN=....
5 2V3D Ki = 116 uM NBV C10 H21 N O4 CCCC[N@@]1....
6 2NSX ic50 = 59 nM IFM C6 H13 N O3 C1[C@@H]([....
7 3RIK ic50 = 3.4 mM 3RI C8 H17 N O5 C1[C@@H]([....
8 3RIL ic50 = 146 uM 3RK C6 H13 N O4 C1[C@@H]([....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2WCG ic50 = 4 uM MT5 C15 H30 N3 O4 CCCCCCCC[N....
2 2V3E Ki = 0.3 uM NND C15 H31 N O4 CCCCCCCCC[....
3 3GXF - IFM C6 H13 N O3 C1[C@@H]([....
4 2XWE Ka = 2113 M^-1 AMF C15 H28 N2 O4 S CCCCCCCCN=....
5 2V3D Ki = 116 uM NBV C10 H21 N O4 CCCC[N@@]1....
6 2NSX ic50 = 59 nM IFM C6 H13 N O3 C1[C@@H]([....
7 3RIK ic50 = 3.4 mM 3RI C8 H17 N O5 C1[C@@H]([....
8 3RIL ic50 = 146 uM 3RK C6 H13 N O4 C1[C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IFM; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 IFM 1 1
2 GIF 1 1
3 3RK 0.464286 0.815789
4 7K2 0.403846 0.837209
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2NSX; Ligand: IFM; Similar sites found: 76
This union binding pocket(no: 1) in the query (biounit: 2nsx.bio4) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4CU7 GIF 0.005623 0.40659 1.00604
2 2CER PGI 0.01016 0.42269 1.43149
3 4PBG BGP 0.00447 0.42487 1.7094
4 5IXJ THR 0.008304 0.42703 1.76768
5 4UFH GIF 0.0004703 0.45357 1.81087
6 2YNE YNE 0.02726 0.43477 1.82292
7 2YNE NHW 0.02726 0.43477 1.82292
8 4IF4 BEF 0.01147 0.40305 1.92308
9 5AYI BGC 0.003835 0.40532 2.18818
10 4YZT BGC BGC BGC BGC 0.005747 0.40461 2.21328
11 5D9O BGC BGC BGC BGC 0.007788 0.43545 2.26629
12 5H4R CTT 0.003135 0.41761 2.27273
13 1KWK GAL 0.006656 0.42142 2.41449
14 4UWJ 7L5 0.04267 0.4157 2.457
15 4UWJ MYA 0.04267 0.4157 2.457
16 4M82 NGB 0.00524 0.42291 2.50627
17 1R87 XYP XYP XYP 0.007954 0.41052 2.63852
18 2E40 LGC 0.01007 0.41398 2.7957
19 2RCU BUJ 0.0332 0.41583 2.8169
20 4FFG LBS 0.01345 0.40681 3.01811
21 5W10 CMP 0.005004 0.42195 3.07692
22 3AI0 PNW 0.005846 0.40379 3.08008
23 4J7H TLO 0.006346 0.42076 3.18471
24 2J1E NDG GAL 0.01355 0.40757 3.33333
25 2YAK OSV 0.02723 0.40023 3.50877
26 4Y2H 49K 0.02616 0.41167 3.69318
27 2VRQ XYP XYP AHR 0.002429 0.43245 3.83065
28 5ESO TDP 0.029 0.40449 4.00697
29 5ESO ISC 0.029 0.40449 4.00697
30 2VOT NHV 0.004395 0.4093 4.02414
31 4ME6 ADP 0.009071 0.41585 4.14508
32 3F5K CE5 0.01607 0.41029 4.158
33 1YB5 NAP 0.02627 0.40667 4.2735
34 5I79 CTT 0.006393 0.4129 4.27632
35 3AYS CT3 0.004282 0.40705 4.52128
36 2FKA BEF 0.005566 0.41325 4.65116
37 4W8B GLC BGC BGC XYS BGC XYS XYS GAL 0.008096 0.40598 4.66321
38 3FGZ BEF 0.006767 0.40397 4.6875
39 3TAY MN0 0.01106 0.41401 4.90798
40 4U5I BXP 0.001202 0.45555 4.96278
41 2WL9 MBD 0.004059 0.43504 5.2459
42 5MGD GLC GAL GAL 0.001742 0.44749 5.6338
43 1XC6 GAL 0.006387 0.41277 5.6338
44 1V08 NTZ 0.01109 0.40375 5.6338
45 2TPS TPS 0.01348 0.4113 5.72687
46 2E9L BGC 0.01798 0.41808 5.75693
47 2E9L OLA 0.02584 0.41006 5.75693
48 2E9L PLM 0.02472 0.41006 5.75693
49 5A89 ADP 0.03681 0.40578 5.76923
50 5A89 FMN 0.03681 0.40578 5.76923
51 3PTQ NFG 0.006138 0.4024 5.83501
52 1UZD CAP 0.004124 0.42968 5.97015
53 4QB6 GCU XYP 0.01973 0.4002 6.09756
54 5U98 1KX 0.02361 0.42642 6.13718
55 1RBL CAP 0.004064 0.43175 6.42202
56 1UZH CAP 0.003625 0.43235 6.55738
57 3II1 BGC 0.0003805 0.48787 6.63984
58 2O9R TCB 0.01148 0.40105 6.85841
59 1WDD CAP 0.003953 0.42871 7.03125
60 4MNP SLB 0.009106 0.40136 7.05128
61 2CET PGI 0.01453 0.40826 7.26496
62 3OGV PTQ 0.002556 0.41397 8.4507
63 1L5Y BEF 0.008562 0.40922 9.03226
64 5I0U DCY 0.006168 0.40589 10
65 2V63 CAP 0.004072 0.42994 10.7143
66 2VDH CAP 0.004086 0.42987 10.7143
67 2V6A CAP 0.004452 0.42626 10.7143
68 1QKQ MAN 0.01491 0.42447 11.2676
69 1UZ4 IFL 0.009524 0.4113 11.3636
70 2XG5 EC5 0.007057 0.42874 15.6069
71 2XG5 EC2 0.007057 0.42874 15.6069
72 4QXR 1YE 0.01205 0.42373 16.4894
73 5A6M XYP XYP XYS 0.001144 0.44524 30.3178
74 5A6M XYP XYP 0.001275 0.44053 30.3178
75 5NGL NOJ BGC 0.00000002609 0.62597 40.6883
76 2Y24 XYP XYP GCV XYP 0.000003878 0.52106 44.6475
Pocket No.: 2; Query (leader) PDB : 2NSX; Ligand: IFM; Similar sites found: 6
This union binding pocket(no: 2) in the query (biounit: 2nsx.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3GNP SOG 0.004349 0.40796 3.27869
2 4Y2H SAH 0.01017 0.42516 3.69318
3 5TIV A3P 0.01439 0.41965 6.71937
4 2Y88 2ER 0.01985 0.407 11.8852
5 3G08 FEE 0.04613 0.40214 15.1515
6 5HZ9 5M8 0.00924 0.41451 25.1852
Pocket No.: 3; Query (leader) PDB : 2NSX; Ligand: IFM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2nsx.bio7) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2NSX; Ligand: IFM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2nsx.bio5) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2NSX; Ligand: IFM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2nsx.bio5) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2NSX; Ligand: IFM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2nsx.bio8) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2NSX; Ligand: IFM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2nsx.bio6) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2NSX; Ligand: IFM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2nsx.bio6) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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