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 QPS 0.879518 0.957447
3 ACR 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 ACI G6D GLC ACI G6D GLC GLC 0.571429 0.958333
13 HSD G6D GLC HSD G6D GLC BGC 0.571429 0.958333
14 HSD G6D GLC HSD G6D GLC GLC 0.571429 0.958333
15 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.571429 0.958333
16 ABD 0.535354 0.82
17 ACR GLC 0.534653 0.916667
18 ACR GLC GLC GLC GLC 0.534653 0.916667
19 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.518519 0.9375
20 GLC GLC DAF BGC 0.518519 0.916667
21 GLC GLC ACI G6D GLC GLC 0.518519 0.916667
22 GLC GLC AGL HMC GLC 0.518519 0.916667
23 ACR GLC GLC GLC 0.518519 0.916667
24 TXT 0.514852 0.836735
25 GAC 0.514852 0.836735
26 AGL GLC HMC AGL GLC BGC 0.486726 0.9375
27 GLC ACI G6D GLC 0.481481 0.916667
28 GLC ACI GLD GAL 0.481481 0.916667
29 GLC GLC GLC G6D ADH GLC 0.473214 0.862745
30 GLC AGL GLC HMC 0.472727 0.897959
31 BGC GLC DAF GLC GLC GLC DAF 0.453782 0.938776
32 HMC AGL GLC 0.438095 0.897959
33 NGA GAL BGC 0.43 0.803922
34 BGC GLC GLC 0.426966 0.702128
35 BGC BGC BGC GLC 0.426966 0.702128
36 CTR 0.426966 0.702128
37 BGC GLC GLC GLC GLC 0.426966 0.702128
38 MAN MAN BMA BMA BMA BMA 0.426966 0.702128
39 GLC GAL GAL 0.426966 0.702128
40 CE6 0.426966 0.702128
41 GLC BGC BGC BGC BGC BGC 0.426966 0.702128
42 DXI 0.426966 0.702128
43 CTT 0.426966 0.702128
44 CE5 0.426966 0.702128
45 GLA GAL GLC 0.426966 0.702128
46 MAN BMA BMA BMA BMA 0.426966 0.702128
47 BGC BGC BGC BGC BGC BGC 0.426966 0.702128
48 BMA BMA BMA 0.426966 0.702128
49 BGC GLC GLC GLC 0.426966 0.702128
50 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.426966 0.702128
51 GLC BGC BGC BGC BGC 0.426966 0.702128
52 BMA BMA BMA BMA BMA BMA 0.426966 0.702128
53 GLC GLC BGC 0.426966 0.702128
54 MTT 0.426966 0.702128
55 BMA BMA BMA BMA BMA 0.426966 0.702128
56 CEX 0.426966 0.702128
57 BMA MAN BMA 0.426966 0.702128
58 BGC GLC GLC GLC GLC GLC GLC 0.426966 0.702128
59 B4G 0.426966 0.702128
60 GAL GAL GAL 0.426966 0.702128
61 GLC GLC GLC GLC GLC GLC GLC 0.426966 0.702128
62 MT7 0.426966 0.702128
63 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.426966 0.702128
64 MAN BMA BMA 0.426966 0.702128
65 MLR 0.426966 0.702128
66 CEY 0.426966 0.702128
67 GLC BGC BGC 0.426966 0.702128
68 GLC BGC GLC 0.426966 0.702128
69 GLC GLC GLC GLC GLC 0.426966 0.702128
70 GLC GLC BGC GLC GLC GLC GLC 0.426966 0.702128
71 GLC GLC GLC GLC GLC GLC GLC GLC 0.426966 0.702128
72 CT3 0.426966 0.702128
73 CE8 0.426966 0.702128
74 MAN BMA BMA BMA BMA BMA 0.408602 0.6875
75 BMA BMA BMA BMA BMA BMA MAN 0.408602 0.6875
76 NGA GLA GAL BGC 0.407407 0.803922
77 BGC BGC BGC BGC 0.402062 0.702128
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: 51
This union binding pocket(no: 1) in the query (biounit: 4s3r.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UKQ GLC ACI G6D GLC 0.004034 0.41312 1.45773
2 2CXG GLC GLC 0.02657 0.41991 1.58046
3 1QHO ABD 0.0008944 0.43062 1.6035
4 3EF0 ALF 0.03418 0.40253 1.6129
5 2FHF GLC GLC GLC GLC 0.0038 0.41133 1.72414
6 5A2B MAL 0.00005299 0.55246 1.81087
7 5CGM MAL 0.000116 0.52161 1.86782
8 1UA7 ACI GLD GLC ACI G6D BGC 0.001166 0.43546 1.89573
9 8CGT TM6 0.002706 0.4266 2.04678
10 2ZX2 RAM 0.006825 0.45503 2.05128
11 4GK9 MAN BMA MAN MAN MAN 0.01738 0.42769 2.15054
12 1J0I GLC GLC GLC 0.0003091 0.50636 2.21088
13 2D3N GLC GLC GLC GLC 0.002644 0.40903 2.26804
14 2D3N GLC GLC GLC GLC GLC GLC 0.002751 0.40614 2.26804
15 2D3N GLC 0.00329 0.4009 2.26804
16 5BRP PNG 0.02439 0.41915 2.28873
17 3HAV ATP 0.01991 0.42491 2.34114
18 3K8L CEY 0.0006036 0.45087 2.54111
19 3K8L MT7 0.002107 0.41326 2.54111
20 3GBE NOJ 0.0003545 0.51904 2.68817
21 3VM7 GLC 0.007095 0.45673 2.84553
22 5VE5 GSH 0.04021 0.40061 2.91777
23 3LGS ADE 0.03811 0.40742 2.99625
24 4E2O ACI G6D GLC ACI G6D BGC 0.0002979 0.48549 3.0837
25 4BS0 6NT 0.03254 0.40704 3.14465
26 3WY2 BGC 0.0003588 0.47706 3.34572
27 4BTV RB3 0.04111 0.40694 3.48837
28 2HK9 SKM 0.02209 0.42468 3.63636
29 4U31 MVP 0.00036 0.43379 3.66032
30 3AXI GLC 0.0003159 0.4843 3.73514
31 1UH4 GLC 0.01239 0.42011 3.76766
32 1UH4 GLC GLC GLC 0.002384 0.41958 3.76766
33 3CZG GLC 0.0105 0.43749 3.88199
34 1G94 DAF GLC DAF GLC GLC 0.00109 0.44005 4.01786
35 3BMW GLC GLC G6D ACI GLC GLC GLC 0.001563 0.44039 4.09956
36 5GVR LMR 0.02855 0.42259 4.2735
37 3DOO SKM 0.01091 0.44264 4.33213
38 2D24 XYS XYS 0.006192 0.4435 4.3578
39 4UYG 73B 0.04921 0.40301 4.4586
40 3DAK ANP 0.01936 0.40107 4.48276
41 4LO2 GAL BGC 0.01774 0.41016 4.7619
42 4TVD BGC 0.0001287 0.5471 5.31609
43 3T0W DIW 0.02402 0.41842 5.69106
44 3E0M SER HIS MET ALA GLU ILE 0.03422 0.40588 6.38978
45 2PWG CTS 0.0002042 0.48822 6.47482
46 3NBC LAT 0.0371 0.40831 6.75676
47 5A61 3PO 0.02658 0.40425 8.04598
48 1MFA GLA MMA ABE 0.03853 0.40627 11.6667
49 1GG6 APL 0.001701 0.48344 15.2672
50 1YQC GLV 0.009063 0.42519 15.2941
51 5G4R LF1 0.02123 0.42104 20.339
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