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: 119
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 QPS 0.722222 0.956522
8 ACR 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 0.613861 0.93617
12 IAB 0.580952 0.956522
13 ABD 0.556701 0.816327
14 GLC GLC ACI G6D GLC GLC 0.537736 0.914894
15 GLC GLC AGL HMC GLC 0.537736 0.914894
16 GLC GLC DAF BGC 0.537736 0.914894
17 ACR GLC GLC GLC 0.537736 0.914894
18 TXT 0.535354 0.833333
19 GAC 0.535354 0.833333
20 ACI G6D GLC ACI G6D GLC GLC 0.504587 0.916667
21 HSD G6D GLC HSD G6D GLC GLC 0.504587 0.916667
22 HSD G6D GLC HSD G6D GLC BGC 0.504587 0.916667
23 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.504587 0.916667
24 AGL GLC HMC AGL GLC BGC 0.504505 0.93617
25 GLC ACI G6D GLC 0.5 0.914894
26 GLC ACI GLD GAL 0.5 0.914894
27 GLC GLC GLC G6D ADH GLC 0.490909 0.86
28 BGC GAL FUC 0.48913 0.717391
29 FUC LAT 0.48913 0.717391
30 LAT FUC 0.48913 0.717391
31 FUC GAL GLC 0.48913 0.717391
32 GLC GAL FUC 0.48913 0.717391
33 GLC AGL GLC HMC 0.477064 0.895833
34 ACR GLC 0.466667 0.914894
35 ACR GLC GLC GLC GLC 0.466667 0.914894
36 BGC GLA GAL FUC 0.45 0.717391
37 NGA GAL BGC 0.44898 0.8
38 GLA GAL GLC 0.448276 0.695652
39 BGC BGC BGC BGC BGC BGC 0.448276 0.695652
40 GLC GAL GAL 0.448276 0.695652
41 MAN MAN BMA BMA BMA BMA 0.448276 0.695652
42 BGC GLC GLC GLC GLC 0.448276 0.695652
43 MLR 0.448276 0.695652
44 BGC GLC GLC 0.448276 0.695652
45 CEX 0.448276 0.695652
46 GLC GLC GLC GLC GLC 0.448276 0.695652
47 MAN BMA BMA BMA BMA 0.448276 0.695652
48 CE5 0.448276 0.695652
49 CTT 0.448276 0.695652
50 CTR 0.448276 0.695652
51 BGC BGC BGC GLC 0.448276 0.695652
52 BMA BMA BMA 0.448276 0.695652
53 GLC BGC BGC BGC BGC BGC 0.448276 0.695652
54 BGC GLC GLC GLC 0.448276 0.695652
55 DXI 0.448276 0.695652
56 CE6 0.448276 0.695652
57 MT7 0.448276 0.695652
58 GLC GLC BGC 0.448276 0.695652
59 BMA BMA BMA BMA BMA BMA 0.448276 0.695652
60 GLC BGC BGC BGC BGC 0.448276 0.695652
61 CEY 0.448276 0.695652
62 GLC BGC BGC 0.448276 0.695652
63 GLC GLC GLC GLC GLC GLC GLC GLC 0.448276 0.695652
64 CT3 0.448276 0.695652
65 GLC BGC GLC 0.448276 0.695652
66 MAN BMA BMA 0.448276 0.695652
67 MTT 0.448276 0.695652
68 BMA BMA BMA BMA BMA 0.448276 0.695652
69 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.448276 0.695652
70 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.448276 0.695652
71 CE8 0.448276 0.695652
72 GLC GLC GLC GLC GLC GLC GLC 0.448276 0.695652
73 GLC GLC BGC GLC GLC GLC GLC 0.448276 0.695652
74 GAL GAL GAL 0.448276 0.695652
75 BGC GLC GLC GLC GLC GLC GLC 0.448276 0.695652
76 B4G 0.448276 0.695652
77 BMA MAN BMA 0.448276 0.695652
78 A2G GAL BGC FUC 0.436364 0.82
79 MAN BMA BMA BMA BMA BMA 0.428571 0.680851
80 BMA BMA BMA BMA BMA BMA MAN 0.428571 0.680851
81 FUC GAL NAG GAL BGC 0.424779 0.82
82 FUC BGC GAL 0.421053 0.717391
83 DAF GLC GLC 0.420561 0.8125
84 DAF BGC GLC 0.420561 0.8125
85 ACI GLD GLC GAL 0.420561 0.8125
86 HMC AGL GLC 0.415094 0.895833
87 NGA GLA GAL BGC 0.411215 0.8
88 NAG FUC 0.410526 0.816327
89 BGC GAL NAG GAL FUC FUC 0.410256 0.84
90 GLC GAL NAG GAL FUC FUC 0.410256 0.84
91 BGC GLC DAF GLC GLC GLC DAF 0.409836 0.897959
92 GAL NGA GLA BGC GAL 0.407407 0.8
93 GLC GLC G6D ACI GLC GLC GLC 0.40708 0.8125
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 BGC BGC BGC 0.40625 0.695652
97 BGC GLC 0.402299 0.695652
98 GLA GLA 0.402299 0.695652
99 LBT 0.402299 0.695652
100 CBK 0.402299 0.695652
101 MAB 0.402299 0.695652
102 GAL GLC 0.402299 0.695652
103 BGC GAL 0.402299 0.695652
104 CBI 0.402299 0.695652
105 MAL MAL 0.402299 0.680851
106 GLC BGC 0.402299 0.695652
107 GAL BGC 0.402299 0.695652
108 BGC BMA 0.402299 0.695652
109 BMA GAL 0.402299 0.695652
110 GLC GAL 0.402299 0.695652
111 BMA BMA 0.402299 0.695652
112 LAT 0.402299 0.695652
113 MAL 0.402299 0.695652
114 B2G 0.402299 0.695652
115 N9S 0.402299 0.695652
116 GLA GAL 0.402299 0.695652
117 A2G GAL NAG FUC GAL GLC 0.401639 0.807692
118 GLC GAL NAG GAL FUC A2G 0.401639 0.807692
119 BMA BMA GLA BMA 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: 47
This union binding pocket(no: 1) in the query (biounit: 1lwj.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GDV BGC 0.000001036 0.54349 2.94785
2 1K12 FUC 0.03017 0.40052 3.16456
3 3IHB GLU 0.01929 0.4077 3.40136
4 2FHF GLC GLC GLC GLC 0.0000323 0.45784 6.12245
5 4TVD BGC 0.0000124 0.58027 6.57596
6 3KLL MAL 0.00006217 0.41083 7.25624
7 5WZN A2G 0.02108 0.40184 11.3379
8 1PIG AGL GLC HMC AGL GLC BGC 0.000006639 0.42648 12.2449
9 4W93 3L9 0.000004898 0.44569 13.3787
10 1G94 DAF GLC DAF GLC GLC 0.000001793 0.51931 13.6054
11 3K8L CEY 0.0000001631 0.56047 17.2336
12 3K8L MT7 0.0000001098 0.52255 17.2336
13 3CZG GLC 0.0001341 0.51838 19.7279
14 1JG9 GLC 0.000001458 0.40467 21.3152
15 3AXI GLC 0.000004926 0.54464 22.6757
16 3UER BTU 0.0000001453 0.63837 24.263
17 5CGM MAL 0.003566 0.43083 26.3039
18 1UA7 ACI GLD GLC ACI G6D BGC 0.000001046 0.51876 26.5403
19 1JDC GLC GLC GLC GLC 0.00003108 0.50066 27.5058
20 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.0000004054 0.60603 28.5714
21 2GVY GLC GLC 0.0000004859 0.64293 30.839
22 2GVY BGC GLC 0.001593 0.40224 30.839
23 1QHO ABD 0.0000001822 0.52055 31.2925
24 3VM7 GLC 0.000004513 0.59986 31.746
25 1UH4 GLC GLC GLC 0.0000003359 0.52644 32.4263
26 1VB9 GLC GLC GLC GLC GLC GLC 0.000003007 0.54747 32.6531
27 2D3N GLC 0.0000119 0.42553 33.3333
28 2D3N GLC GLC GLC GLC GLC GLC 0.00001433 0.41416 33.3333
29 2D3N GLC GLC GLC GLC 0.00001617 0.40407 33.3333
30 5A2B MAL 0.0000008762 0.61978 34.6939
31 1E3Z ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.000005944 0.43782 34.6939
32 3BMW GLC GLC G6D ACI GLC GLC GLC 0.0000002618 0.5732 34.9206
33 3GBE NOJ 0.0000002665 0.66522 36.0544
34 8CGT TM6 0.000001904 0.52795 36.0544
35 4HPH SUC 0.0000005039 0.60422 36.2812
36 2CXG GLC G6D ACI GLC 0.0000008673 0.45383 36.2812
37 3EDF ACX 0.000003262 0.53966 36.5079
38 3EDF CE6 0.000003788 0.52646 36.5079
39 1UKQ GLC ACI G6D GLC 0.000006146 0.49249 36.9615
40 4E2O ACI G6D GLC ACI G6D BGC 0.00000006314 0.62814 38.0952
41 2ZID GLC GLC GLC 0.000001534 0.57426 39.0424
42 1J0I GLC GLC GLC 0.0000003841 0.6277 39.4558
43 2PWG CTS 0.000002781 0.54894 44.898
44 3WY2 BGC 0.000001064 0.56696 45.1247
45 4M56 GLO 0.001027 0.47725 47.3923
46 5DO8 BGC 0.000001901 0.6127 48.0726
47 5BRP PNG 0.0000524 0.54458 49.4331
Pocket No.: 2; Query (leader) PDB : 1LWJ; Ligand: ACG; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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