Receptor
PDB id Resolution Class Description Source Keywords
4HPH 1.7 Å EC: 5.4.99.11 THE CRYSTAL STRUCTURE OF ISOMALTULOSE SYNTHASE MUTANT E295Q ERWINIA RHAPONTICI NX5 IN COMPLEX WITH ITS NATURAL SUBSTRAT ERWINIA RHAPONTICI TIM BARREL ISOMERASE HYDROLASE CALCIUM BINDING
Ref.: THE STRUCTURAL BASIS OF ERWINIA RHAPONTICI ISOMALTU SYNTHASE PLOS ONE V. 8 74788 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SUC A:703;
Valid;
none;
submit data
342.296 C12 H22 O11 C([C@...
GOL A:702;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
CA A:701;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HPH 1.7 Å EC: 5.4.99.11 THE CRYSTAL STRUCTURE OF ISOMALTULOSE SYNTHASE MUTANT E295Q ERWINIA RHAPONTICI NX5 IN COMPLEX WITH ITS NATURAL SUBSTRAT ERWINIA RHAPONTICI TIM BARREL ISOMERASE HYDROLASE CALCIUM BINDING
Ref.: THE STRUCTURAL BASIS OF ERWINIA RHAPONTICI ISOMALTU SYNTHASE PLOS ONE V. 8 74788 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4HOZ - GLC C6 H12 O6 C([C@@H]1[....
2 4HPH - SUC C12 H22 O11 C([C@@H]1[....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4GI6 - GLC C6 H12 O6 C([C@@H]1[....
2 2PWD Ki = 40 uM NOJ C6 H13 N O4 C1[C@@H]([....
3 2PWG Ki = 15 uM CTS C8 H15 N O4 C1C[N@]2C[....
4 2PWF - BGC C6 H12 O6 C([C@@H]1[....
5 2PWE - SUC C12 H22 O11 C([C@@H]1[....
6 3GBE Ki = 10 uM NOJ C6 H13 N O4 C1[C@@H]([....
7 4HOZ - GLC C6 H12 O6 C([C@@H]1[....
8 4HPH - SUC C12 H22 O11 C([C@@H]1[....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4GI6 - GLC C6 H12 O6 C([C@@H]1[....
2 2PWD Ki = 40 uM NOJ C6 H13 N O4 C1[C@@H]([....
3 2PWG Ki = 15 uM CTS C8 H15 N O4 C1C[N@]2C[....
4 2PWF - BGC C6 H12 O6 C([C@@H]1[....
5 2PWE - SUC C12 H22 O11 C([C@@H]1[....
6 5BRP - PNG C12 H15 N O8 c1cc(ccc1[....
7 3GBE Ki = 10 uM NOJ C6 H13 N O4 C1[C@@H]([....
8 3AXH - GLC GLC n/a n/a
9 3AXI - GLC C6 H12 O6 C([C@@H]1[....
10 3A4A - GLC C6 H12 O6 C([C@@H]1[....
11 3WY1 - PRU C12 H18 O8 C[C@H](C[C....
12 3WY2 - BGC C6 H12 O6 C([C@@H]1[....
13 3WY4 - MAL C12 H22 O11 C([C@@H]1[....
14 4HOZ - GLC C6 H12 O6 C([C@@H]1[....
15 4HPH - SUC C12 H22 O11 C([C@@H]1[....
16 2ZID - GLC GLC GLC n/a n/a
17 4M56 - GLO C6 H12 O6 C([C@H]([C....
18 5DO8 - BGC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SUC; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC FRU 1 1
2 SWE 1 1
3 SUC 1 1
4 FRU GLC GLA 0.736842 0.972973
5 RAF 0.736842 0.972973
6 SUP 0.701754 0.8
7 GLC FRU FRU 0.684211 0.972973
8 DQR 0.666667 0.972973
9 FNY 0.612903 0.972973
10 NYT 0.612903 0.972973
11 20S 0.534247 0.8
12 SUC GLA 0.5 0.921053
13 AGR 0.467532 0.782609
14 TRE 0.42 0.864865
15 MMA 0.411765 0.789474
16 MBG 0.411765 0.789474
17 AMG 0.411765 0.789474
18 GYP 0.411765 0.789474
19 GLC GLC FRU 0.4 0.947368
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HPH; Ligand: SUC; Similar sites found: 41
This union binding pocket(no: 1) in the query (biounit: 4hph.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5X7Q GLC GLC GLC 0.02016 0.40792 1.43113
2 5X7Q GLC GLC GLC GLC 0.0238 0.40203 1.43113
3 4B0T ADP 0.01291 0.40702 1.82556
4 1ESW ACR 0.002446 0.43 2
5 1G94 DAF GLC DAF GLC GLC 0.00001641 0.45565 2.23214
6 2FHF GLC GLC GLC GLC 0.000003101 0.4597 4.47227
7 1KNY KAN 0.03558 0.40027 4.74308
8 3KLL MAL 0.000008823 0.41314 5.72451
9 1UA7 ACI GLD GLC ACI G6D BGC 0.00001775 0.44801 5.92417
10 5TFZ 7BC 0.006676 0.41874 6
11 2HZL PYR 0.01634 0.40644 6.57534
12 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.00001608 0.55886 6.79785
13 1GJW MAL 0.002101 0.43795 9.12344
14 1E3Z ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.0000143 0.40147 9.31677
15 4TVD BGC 0.00000276 0.5991 9.66011
16 4GGZ BTN 0.005157 0.41504 11.3043
17 1JDC GLC GLC GLC GLC 0.000003046 0.5708 13.7529
18 3K8L CEY 0.000004495 0.47336 14.8479
19 3K8L MT7 0.000005961 0.43414 14.8479
20 3CZG GLC 0.0000003977 0.63442 15.0268
21 8CGT TM6 0.0001947 0.42762 15.0268
22 1JG9 GLC 0.00000001149 0.42142 16.1002
23 1PIG AGL GLC HMC AGL GLC BGC 0.00004112 0.54205 16.9355
24 2GJP BGC GLC DAF GLC GLC GLC DAF 0.0006035 0.50612 17.1134
25 2GDV BGC 0.00000004183 0.64743 17.4603
26 3UER BTU 0.000000003399 0.70012 17.5313
27 5CGM MAL 0.0008861 0.45035 17.5313
28 4W93 3L9 0.00005214 0.53244 17.7419
29 5A2B MAL 0.0000007992 0.60916 19.9195
30 4E2O ACI G6D GLC ACI G6D BGC 0.000005661 0.51999 21.8062
31 3EDF ACX 0.0000006091 0.5332 25.0447
32 3EDF CE6 0.0000007124 0.51951 25.0447
33 3BMW GLC GLC G6D ACI GLC GLC GLC 0.00001083 0.47897 25.9392
34 1UKQ GLC ACI G6D GLC 0.0001706 0.41848 26.6547
35 1UH4 GLC GLC GLC 0.0000008363 0.48243 26.8336
36 1QHO ABD 0.000001424 0.60034 27.1914
37 1J0I GLC GLC GLC 0.0000001892 0.62926 29.1592
38 2GVY GLC GLC 0.000001686 0.60313 29.2887
39 3VM7 GLC 0.005439 0.41799 30.2846
40 1LWJ ACG 0.0000005039 0.60422 36.2812
41 1VB9 GLC GLC GLC GLC GLC GLC 0.000001271 0.53285 41.8605
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