Receptor
PDB id Resolution Class Description Source Keywords
5WSY 2 Å NON-ENZYME: OTHER THE COMPLEX STRUCTURE OF SAV606 WITH N-CARBOXYMETHYL-3-AMINO STREPTOMYCES AVERMITILIS (STRAIN ATCC DSM 46492 / JCM 5070 / NBRC 14893 / NCIMB 12804 / NRRL 81654680) THIOESTERASE HOTDOG FOLD HYDROLASE
Ref.: STRUCTURAL ANALYSIS OF THE DUAL-FUNCTION THIOESTERA UNRAVELS THE MECHANISM OF MICHAEL ADDITION OF GLYCI ALPHA , BETA-UNSATURATED THIOESTER. J. BIOL. CHEM. V. 292 10926 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7UC B:201;
A:201;
Valid;
Valid;
none;
none;
submit data
161.156 C6 H11 N O4 C[C@H...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5WSY 2 Å NON-ENZYME: OTHER THE COMPLEX STRUCTURE OF SAV606 WITH N-CARBOXYMETHYL-3-AMINO STREPTOMYCES AVERMITILIS (STRAIN ATCC DSM 46492 / JCM 5070 / NBRC 14893 / NCIMB 12804 / NRRL 81654680) THIOESTERASE HOTDOG FOLD HYDROLASE
Ref.: STRUCTURAL ANALYSIS OF THE DUAL-FUNCTION THIOESTERA UNRAVELS THE MECHANISM OF MICHAEL ADDITION OF GLYCI ALPHA , BETA-UNSATURATED THIOESTER. J. BIOL. CHEM. V. 292 10926 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5WSY - 7UC C6 H11 N O4 C[C@H](CC(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5WSY - 7UC C6 H11 N O4 C[C@H](CC(....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5WSY - 7UC C6 H11 N O4 C[C@H](CC(....
2 2PFC - PLM C16 H32 O2 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7UC; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 7UC 1 1
2 SAR 0.428571 0.625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5WSY; Ligand: 7UC; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5wsy.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5WSY; Ligand: 7UC; Similar sites found: 54
This union binding pocket(no: 2) in the query (biounit: 5wsy.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5LOG SAH 0.009008 0.42033 None
2 5KVA SAM 0.01451 0.4133 1.7341
3 1OIX GDP 0.02636 0.40311 1.7341
4 3WV1 WHH 0.03828 0.4136 1.75439
5 3KV8 FAH 0.007717 0.46162 2.15827
6 5BV3 M7G 0.02116 0.40002 2.31214
7 2HNK SAH 0.01122 0.4173 2.89017
8 2X3F APC 0.03594 0.40011 2.89017
9 3ZW2 GLA NAG GAL FUC 0.01451 0.40634 3.44828
10 4MV1 ADP 0.005763 0.4452 3.46821
11 4QAC KK3 0.01377 0.41898 3.46821
12 4IO2 GLU 0.006684 0.41872 3.46821
13 1HSL HIS 0.002732 0.41478 3.46821
14 3RIY NAD 0.02124 0.41448 3.46821
15 4L9Z OXL 0.02902 0.40738 3.46821
16 3LL5 ADP 0.0446 0.40186 3.46821
17 3LL5 IPE 0.0446 0.40186 3.46821
18 1U1W 3HA 0.01513 0.40141 3.46821
19 4MZQ 1VU 0.01123 0.41373 3.47222
20 4BJ8 BTN 0.01512 0.40348 3.96825
21 2APC UDM 0.004657 0.43461 4.04624
22 4C0R GDS 0.01008 0.42289 4.04624
23 3WQQ IB3 0.03169 0.4164 4.04624
24 3WQQ NDP 0.03169 0.4164 4.04624
25 4P8O 883 0.01027 0.4025 4.04624
26 5KBZ 3B2 0.04749 0.4004 4.04624
27 1I8T FAD 0.02325 0.42187 4.62428
28 1PN4 HDC 0.02268 0.40921 4.62428
29 1ERB ETR 0.0273 0.40504 4.62428
30 2Q89 6CS 0.01148 0.40019 4.62428
31 4K49 HFQ 0.02278 0.41631 5.14706
32 2V6K TGG 0.01045 0.41529 5.20231
33 1I9G SAM 0.01498 0.41098 5.20231
34 5L9O GOP 0.008272 0.42393 5.59701
35 4YMH SAH 0.0146 0.41473 5.78035
36 4CQE CQE 0.01421 0.41213 5.78035
37 1TMO 2MD 0.0304 0.41373 6.35838
38 3SXF BK5 0.04527 0.40049 6.35838
39 3VHH VHH 0.04211 0.41861 6.50407
40 1UPA TPP 0.02476 0.40589 6.93642
41 2IHT TPP 0.02766 0.40341 6.93642
42 3WDM ADN 0.0436 0.4003 6.93642
43 1ZOA 140 0.04646 0.4019 8.09249
44 4ZL4 4PK 0.02658 0.4043 9.24856
45 1JGT APC 0.03833 0.40216 9.82659
46 1JGT CMA 0.03648 0.40216 9.82659
47 2IHU TP9 0.02696 0.41454 10.4046
48 5ISZ GLY ILE LEU GLY PHE VAL PHE THR LEU 0.04661 0.40279 11.5607
49 4POW OP1 0.0175 0.40758 12.4528
50 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 0.04397 0.40116 14.4509
51 1S7G APR 0.04486 0.4007 14.4509
52 4RVG TYD 0.04609 0.40918 19.0751
53 4RVG SAM 0.04301 0.40918 19.0751
54 1LAF ARG 0.01798 0.40699 21.9653
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