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Receptor
PDB id Resolution Class Description Source Keywords
4S3R 2.1 Å EC: 2.4.1.25 AMYLOMALTASE MALQ FROM ESCHERICHIA COLI IN COMPLEX WITH THE HEPTASACCHARIDE ACARVIOSINE-GLUCOSE-ACARBOSE ESCHERICHIA COLI K-12 ACARBOSE-DERIVED HEPTASACCHARIDE GLUCOSIDE HYDROLASE CLAN HMALTOSE MALTODEXTRIN TIM BARREL TRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE INTERCONVERSION OF MALTODE MALQ, THE AMYLOMALTASE OF ESCHERICHIA COLI. J.BIOL.CHEM. V. 290 21352 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7SA A:701;
Valid;
none;
submit data
1111.05 C44 H74 N2 O30 C[C@@...
EDO A:708;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4S3R 2.1 Å EC: 2.4.1.25 AMYLOMALTASE MALQ FROM ESCHERICHIA COLI IN COMPLEX WITH THE HEPTASACCHARIDE ACARVIOSINE-GLUCOSE-ACARBOSE ESCHERICHIA COLI K-12 ACARBOSE-DERIVED HEPTASACCHARIDE GLUCOSIDE HYDROLASE CLAN HMALTOSE MALTODEXTRIN TIM BARREL TRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE INTERCONVERSION OF MALTODE MALQ, THE AMYLOMALTASE OF ESCHERICHIA COLI. J.BIOL.CHEM. V. 290 21352 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4S3R - 7SA C44 H74 N2 O30 C[C@@H]1[C....
2 4S3Q - MAL C12 H22 O11 C([C@@H]1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4S3R - 7SA C44 H74 N2 O30 C[C@@H]1[C....
2 4S3Q - MAL C12 H22 O11 C([C@@H]1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4S3R - 7SA C44 H74 N2 O30 C[C@@H]1[C....
2 4S3Q - MAL C12 H22 O11 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7SA; Similar ligands found: 78
No: Ligand ECFP6 Tc MDL keys Tc
1 7SA 1 1
2 ACR 0.879518 0.957447
3 QPS 0.879518 0.957447
4 ARE 0.842697 0.957447
5 AAO 0.842697 0.957447
6 ACG 0.833333 0.957447
7 3SA 0.819277 0.957447
8 ABC 0.742268 0.957447
9 QV4 0.684211 0.957447
10 6SA 0.682692 0.957447
11 IAB 0.67 0.957447
12 HSD G6D GLC HSD G6D GLC GLC 0.571429 0.959184
13 ACI G6D GLC ACI G6D GLC GLC 0.571429 0.959184
14 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.571429 0.959184
15 HSD G6D GLC HSD G6D GLC BGC 0.571429 0.959184
16 ABD 0.535354 0.82
17 GLC GLC AGL HMC GLC 0.518519 0.918367
18 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.518519 0.938776
19 ACR GLC GLC GLC 0.518519 0.918367
20 GLC GLC ACI G6D GLC GLC 0.518519 0.918367
21 GLC GLC DAF BGC 0.518519 0.918367
22 GAC 0.514852 0.836735
23 TXT 0.514852 0.836735
24 ACR GLC GLC GLC GLC 0.514563 0.918367
25 ACR GLC 0.514563 0.918367
26 AGL GLC HMC AGL GLC BGC 0.495495 0.938776
27 GLC ACI GLD GAL 0.481481 0.918367
28 GLC ACI G6D GLC 0.481481 0.918367
29 HMC AGL GLC 0.438095 0.897959
30 BGC GLC DAF GLC GLC GLC DAF 0.438017 0.921569
31 NGA GAL BGC 0.43 0.803922
32 GLC GLC BGC 0.426966 0.702128
33 BGC BGC BGC BGC BGC BGC 0.426966 0.702128
34 CTT 0.426966 0.702128
35 BGC BGC BGC BGC BGC 0.426966 0.702128
36 MAN BMA BMA BMA BMA BMA 0.426966 0.702128
37 BGC GLC GLC GLC 0.426966 0.702128
38 GLA GAL BGC 0.426966 0.702128
39 CEY 0.426966 0.702128
40 BMA MAN BMA 0.426966 0.702128
41 CE6 0.426966 0.702128
42 B4G 0.426966 0.702128
43 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.426966 0.702128
44 GLC BGC BGC 0.426966 0.702128
45 MT7 0.426966 0.702128
46 GLA GAL GLC 0.426966 0.702128
47 CT3 0.426966 0.702128
48 BMA BMA BMA BMA BMA BMA 0.426966 0.702128
49 BGC GLC GLC 0.426966 0.702128
50 GLC GLC GLC GLC GLC 0.426966 0.702128
51 DXI 0.426966 0.702128
52 GLC BGC GLC 0.426966 0.702128
53 CE5 0.426966 0.702128
54 BGC BGC BGC BGC 0.426966 0.702128
55 BGC GLC GLC GLC GLC GLC GLC 0.426966 0.702128
56 GAL GAL GAL 0.426966 0.702128
57 CE8 0.426966 0.702128
58 BGC GLC GLC GLC GLC 0.426966 0.702128
59 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.426966 0.702128
60 CTR 0.426966 0.702128
61 BMA BMA BMA 0.426966 0.702128
62 CEX 0.426966 0.702128
63 GLC GAL GAL 0.426966 0.702128
64 MAN MAN BMA BMA BMA BMA 0.426966 0.702128
65 GLC BGC BGC BGC BGC 0.426966 0.702128
66 BGC BGC GLC 0.426966 0.702128
67 BGC BGC BGC 0.426966 0.702128
68 MLR 0.426966 0.702128
69 MAN BMA BMA 0.426966 0.702128
70 MTT 0.426966 0.702128
71 BGC BGC BGC GLC 0.426966 0.702128
72 MAN BMA BMA BMA BMA 0.426966 0.702128
73 GLC BGC BGC BGC 0.426966 0.702128
74 BMA BMA BMA BMA BMA 0.426966 0.702128
75 GLC BGC BGC BGC BGC BGC 0.426966 0.702128
76 BMA BMA BMA BMA 0.416667 0.666667
77 NGA GLA GAL BGC 0.407407 0.803922
78 BGC BGC BGC BGC BGC BGC BGC BGC 0.402062 0.702128
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4S3R; Ligand: 7SA; Similar sites found with APoc: 100
This union binding pocket(no: 1) in the query (biounit: 4s3r.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 3KLL MAL 1.00575
2 3SUC ATP 1.2931
3 1UKQ GLC ACI G6D GLC 1.45773
4 2CXG GLC GLC 1.58046
5 1QHO ABD 1.6035
6 3EF0 ALF 1.6129
7 6A0J GLC GLC GLC GLC 1.69851
8 2FHF GLC GLC GLC GLC 1.72414
9 2GDV BGC 1.78571
10 5A2B MAL 1.81087
11 2BMB PMM 1.83486
12 5CGM MAL 1.86782
13 3G5N PB2 1.89076
14 1UA7 ACI GLD GLC ACI G6D BGC 1.89573
15 8CGT TM6 2.04678
16 5WCZ NOJ 2.04778
17 2ZX2 RAM 2.05128
18 5MUA GAL 2.0979
19 5C9P FUC 2.09974
20 4GK9 MAN BMA MAN MAN MAN 2.15054
21 1J0I GLC GLC GLC 2.21088
22 2D3N GLC GLC GLC GLC 2.26804
23 2D3N GLC GLC GLC GLC GLC GLC 2.26804
24 2D3N GLC 2.26804
25 5BRP PNG 2.28873
26 4HPH SUC 2.32558
27 1RRC ADP 2.32558
28 1JDC GLC GLC GLC GLC 2.331
29 3HAV ATP 2.34114
30 6BS6 GLC GLC GLC GLC 2.53731
31 6BS6 GLC GLC GLC GLC GLC GLC GLC 2.53731
32 3UER BTU 2.59542
33 3UER TUR 2.59542
34 6C92 EGV 2.65957
35 3GBE NOJ 2.68817
36 1VB9 GLC GLC GLC GLC GLC GLC 2.73504
37 3HCH RSM 2.73973
38 1S68 AMP 2.81124
39 3VM7 GLC 2.84553
40 5VE5 GSH 2.91777
41 2ZID GLC GLC GLC 2.94659
42 3LGS ADE 2.99625
43 2Z48 NGA 3.00926
44 3A4M ADP 3.07692
45 5YJS SAL 3.07692
46 4E2O ACI G6D GLC ACI G6D BGC 3.0837
47 4BS0 6NT 3.14465
48 3WY2 BGC 3.34572
49 4BTV RB3 3.48837
50 2HK9 SKM 3.63636
51 4U31 MVP 3.66032
52 3AXI GLC 3.73514
53 1UH4 GLC 3.76766
54 1UH4 GLC GLC GLC 3.76766
55 5H4S RAM 3.87324
56 3CZG GLC 3.88199
57 1G94 DAF GLC DAF GLC GLC 4.01786
58 3BMW GLC GLC G6D ACI GLC GLC GLC 4.09956
59 2GJP BGC GLC DAF GLC GLC GLC DAF 4.12371
60 5DO8 BGC 4.14414
61 3EDF ACX 4.15973
62 3EDF CE6 4.15973
63 1JH7 UVC 4.2328
64 5GVR LMR 4.2735
65 3DOO SKM 4.33213
66 2D24 XYS XYS 4.3578
67 4UYG 73B 4.4586
68 3DAK ANP 4.48276
69 4INI AMP 4.61538
70 5UMW RBF 4.63576
71 1GJW MAL 4.70958
72 4LO2 GAL BGC 4.7619
73 5ZCE MTT 4.86486
74 5KBF CMP 4.98339
75 1Y4Z PCI 5.02874
76 2C3H GLC GLC 5.10204
77 4TVD BGC 5.31609
78 1JG9 GLC 5.41401
79 3GQK ATP 5.52147
80 3T0W DIW 5.69106
81 3B99 U51 5.89474
82 2ZQO NGA 6.15385
83 4M8D 23J 6.46388
84 2PWG CTS 6.47482
85 2P3V SRT 6.64062
86 5HZ9 5M8 6.66667
87 3NBC LAT 6.75676
88 4PZ6 GMP 6.94789
89 3SCH TB6 7.07071
90 1SQL GUN 7.53425
91 5A61 3PO 8.04598
92 5W75 SUC 9.43878
93 6BYF CIT 10.5882
94 1MFA GLA MMA ABE 11.6667
95 2QX0 PH2 12.5786
96 1KNM LAT 13.0769
97 1GG6 APL 15.2672
98 1YQC GLV 15.2941
99 4UYE 9F9 20.339
100 1JBU BEN 26.9841
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