Receptor
PDB id Resolution Class Description Source Keywords
1LWJ 2.5 Å EC: 2.4.1.25 CRYSTAL STRUCTURE OF T. MARITIMA 4-ALPHA- GLUCANOTRANSFERASE/ACARBOSE COMPLEX THERMOTOGA MARITIMA 4-ALPHA-GLUCANOTRANSFERASE ALPHA-AMYLASE FAMILY THERMOTOGA MARITIMA ACARBOSE (BETA/ALPHA)8 BARREL
Ref.: CRYSTAL STRUCTURE OF THERMOTOGA MARITIMA 4-ALPHA-GLUCANOTRANSFERASE AND ITS ACARBOSE COMPLEX: IMPLICATIONS FOR SUBSTRATE SPECIFICITY AND CATALYSIS J.MOL.BIOL. V. 321 149 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACG A:989;
B:988;
Valid;
Valid;
none;
none;
submit data
791.746 C31 H53 N O22 C[C@@...
CA A:883;
B:10;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1LWJ 2.5 Å EC: 2.4.1.25 CRYSTAL STRUCTURE OF T. MARITIMA 4-ALPHA- GLUCANOTRANSFERASE/ACARBOSE COMPLEX THERMOTOGA MARITIMA 4-ALPHA-GLUCANOTRANSFERASE ALPHA-AMYLASE FAMILY THERMOTOGA MARITIMA ACARBOSE (BETA/ALPHA)8 BARREL
Ref.: CRYSTAL STRUCTURE OF THERMOTOGA MARITIMA 4-ALPHA-GLUCANOTRANSFERASE AND ITS ACARBOSE COMPLEX: IMPLICATIONS FOR SUBSTRATE SPECIFICITY AND CATALYSIS J.MOL.BIOL. V. 321 149 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1LWJ - ACG C31 H53 N O22 C[C@@H]1[C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1LWJ - ACG C31 H53 N O22 C[C@@H]1[C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1LWJ - ACG C31 H53 N O22 C[C@@H]1[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACG; Similar ligands found: 113
No: Ligand ECFP6 Tc MDL keys Tc
1 ACG 1 1
2 AAO 0.873563 0.956522
3 ARE 0.873563 0.956522
4 ABC 0.866667 1
5 7SA 0.833333 0.957447
6 6SA 0.722772 0.956522
7 ACR 0.722222 0.956522
8 QPS 0.722222 0.956522
9 QV4 0.709677 0.956522
10 3SA 0.666667 0.956522
11 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.598039 0.9375
12 IAB 0.580952 0.956522
13 ABD 0.556701 0.816327
14 GAC 0.535354 0.833333
15 TXT 0.535354 0.833333
16 GLC GLC DAF BGC 0.523364 0.916667
17 GLC GLC AGL HMC GLC 0.523364 0.916667
18 GLC GLC ACI G6D GLC GLC 0.523364 0.916667
19 ACR GLC GLC GLC 0.523364 0.916667
20 3SA 3SA 0.504587 0.916667
21 BGC GLC AC1 GLC AC1 0.504587 0.916667
22 HSD G6D GLC HSD G6D GLC GLC 0.490909 0.918367
23 ACI G6D GLC ACI G6D GLC GLC 0.490909 0.918367
24 HSD G6D GLC HSD G6D GLC BGC 0.490909 0.918367
25 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.490909 0.918367
26 FUC GAL GLC 0.48913 0.717391
27 FUC GAL GLC BGC 0.48913 0.717391
28 BGC GAL FUC 0.48913 0.717391
29 LAT FUC 0.48913 0.717391
30 8B7 0.48913 0.717391
31 GLC GAL FUC 0.48913 0.717391
32 AGL GLC HMC AGL GLC BGC 0.486486 0.9375
33 GLC ACI GLD GAL 0.485981 0.916667
34 GLC ACI G6D GLC 0.485981 0.916667
35 BGC GLA GAL FUC 0.45 0.717391
36 NGA GAL BGC 0.44898 0.8
37 ACR GLC 0.448598 0.916667
38 ACR GLC GLC GLC GLC 0.448598 0.916667
39 CTT 0.448276 0.695652
40 BGC GLC GLC 0.448276 0.695652
41 MAN MAN BMA BMA BMA BMA 0.448276 0.695652
42 CT3 0.448276 0.695652
43 BGC GLC GLC GLC GLC GLC GLC 0.448276 0.695652
44 MT7 0.448276 0.695652
45 BGC GLC GLC GLC GLC 0.448276 0.695652
46 MAN BMA BMA BMA BMA 0.448276 0.695652
47 CEX 0.448276 0.695652
48 B4G 0.448276 0.695652
49 GAL GAL GAL 0.448276 0.695652
50 GLC BGC GLC 0.448276 0.695652
51 BMA BMA BMA BMA BMA BMA 0.448276 0.695652
52 BGC BGC BGC 0.448276 0.695652
53 MTT 0.448276 0.695652
54 GLC GLC GLC GLC GLC 0.448276 0.695652
55 BGC BGC BGC BGC 0.448276 0.695652
56 BGC BGC BGC GLC 0.448276 0.695652
57 DXI 0.448276 0.695652
58 BMA BMA BMA 0.448276 0.695652
59 BMA BMA BMA BMA BMA 0.448276 0.695652
60 CTR 0.448276 0.695652
61 GLC GAL GAL 0.448276 0.695652
62 MAN BMA BMA BMA BMA BMA 0.448276 0.695652
63 BGC BGC GLC 0.448276 0.695652
64 CEY 0.448276 0.695652
65 MAN BMA BMA 0.448276 0.695652
66 CE8 0.448276 0.695652
67 GLC BGC BGC BGC BGC BGC 0.448276 0.695652
68 CE6 0.448276 0.695652
69 BMA MAN BMA 0.448276 0.695652
70 BGC GLC GLC GLC 0.448276 0.695652
71 GLA GAL BGC 0.448276 0.695652
72 CE5 0.448276 0.695652
73 MLR 0.448276 0.695652
74 GLC BGC BGC BGC 0.448276 0.695652
75 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.448276 0.695652
76 GLA GAL GLC 0.448276 0.695652
77 GLC BGC BGC 0.448276 0.695652
78 GLC BGC BGC BGC BGC 0.448276 0.695652
79 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.448276 0.695652
80 A2G GAL GLC FUC 0.436364 0.82
81 A2G GAL BGC FUC 0.436364 0.82
82 BMA BMA BMA BMA 0.43617 0.695652
83 GAL GLC NAG GAL FUC 0.424779 0.82
84 FUC GAL NAG GAL BGC 0.424779 0.82
85 GLC NAG GAL GAL FUC 0.424779 0.82
86 FUC GLC BGC GAL 0.421053 0.717391
87 FUC BGC GAL 0.421053 0.717391
88 HMC AGL GLC 0.415094 0.895833
89 NGA GLA GAL BGC 0.411215 0.8
90 NAG FUC 0.410526 0.816327
91 BGC GAL NAG GAL FUC FUC 0.410256 0.84
92 GLC GAL NAG GAL FUC FUC 0.410256 0.84
93 GAL NGA GLA BGC GAL 0.407407 0.8
94 GLA GAL NAG FUC GAL GLC 0.40678 0.82
95 BGC BGC BGC BGC BGC BGC BGC BGC 0.40625 0.695652
96 BGC GAL 0.402299 0.695652
97 MAL 0.402299 0.695652
98 MAB 0.402299 0.695652
99 BGC BMA 0.402299 0.695652
100 LAT 0.402299 0.695652
101 CBK 0.402299 0.695652
102 GAL BGC 0.402299 0.695652
103 N9S 0.402299 0.695652
104 BMA BMA 0.402299 0.695652
105 B2G 0.402299 0.695652
106 CBI 0.402299 0.695652
107 GLC GAL 0.402299 0.695652
108 BMA GAL 0.402299 0.695652
109 LBT 0.402299 0.695652
110 A2G GAL NAG FUC GAL GLC 0.401639 0.807692
111 GLC GAL NAG GAL FUC A2G 0.401639 0.807692
112 BMA BMA GLA BMA BMA 0.4 0.695652
113 BMA BMA BMA GLA BMA 0.4 0.695652
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1LWJ; Ligand: ACG; 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: 1lwj.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1LWJ; Ligand: ACG; 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: 1lwj.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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