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 6 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 (2D)
Ligand no: 1; Ligand: ACG; Similar ligands found: 45
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 QV4 0.709677 0.956522
8 BGC GLC GLD GLC ACI GLD GLC ACI G6D 0.598039 0.9375
9 TXT 0.535354 0.833333
10 GLC GLC G6D GLC ACI GLC 0.523364 0.916667
11 GLC GLC AC1 GLC GLC GLC 0.523364 0.916667
12 GLC GLC AGL HMC GLC 0.523364 0.916667
13 GLC GLC G6D GLC ACI G6D ACI 0.490909 0.918367
14 GLC AC1 GLC AC1 0.490909 0.918367
15 GLC GLC GLD GLC ACI GLD GLC ACI GLD ACI 0.490909 0.918367
16 GLC GAL BGC FUC 0.48913 0.717391
17 BGC GAL FUC 0.48913 0.717391
18 BGC GLC AGL GLC HMC AGL 0.486486 0.9375
19 GLC GLC G6D ACI 0.485981 0.916667
20 GLC GLC AGL HMC 0.477064 0.895833
21 GLC GLC AC1 0.461538 0.851064
22 BGC GAL FUC GLA 0.45 0.717391
23 BGC GAL NGA 0.44898 0.8
24 GLC GLC GLC AC1 0.448598 0.916667
25 GLC GLC GLC GLC GLC GLC AC1 0.448598 0.916667
26 MAN BMA BMA BMA BMA BMA BMA 0.448276 0.695652
27 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.448276 0.695652
28 GLC GLC GLC GLC BGC GLC GLC 0.448276 0.695652
29 GLC GLC G6D ADH GLC GLC 0.438776 0.895833
30 BGC GAL FUC A2G 0.436364 0.82
31 BMA BMA BMA BMA 0.43617 0.695652
32 BGC GAL NGA GAL 0.431373 0.8
33 BGC GAL NAG GAL FUC 0.424779 0.82
34 GLC BGC FUC GAL 0.421053 0.717391
35 BGC FUC GAL 0.421053 0.717391
36 GLC AGL HMC 0.415094 0.895833
37 BGC GAL GLA NGA 0.411215 0.8
38 BGC GAL NAG GAL FUC FUC 0.410256 0.84
39 BGC GLC AGL GLC GLC GLC 0.407407 0.784314
40 BGC GAL GLA NGA GAL 0.407407 0.8
41 GLC GAL NAG GAL FUC GLA 0.40678 0.82
42 BGC BGC BGC BGC BGC BGC BGC BGC 0.40625 0.695652
43 GLC GAL NAG GAL FUC A2G 0.401639 0.807692
44 BMA BMA BMA BMA GLA 0.4 0.695652
45 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.4 0.695652
Similar Ligands (3D)
Ligand no: 1; Ligand: ACG; Similar ligands found: 0
No: Ligand Similarity coefficient
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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