-->
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...
View in 3D viewer
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 1443 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 1205 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 1039 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 with APoc: 67
This union binding pocket(no: 1) in the query (biounit: 5wsy.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5LOG SAH None
2 3ND6 ATP None
3 2Z6D FMN None
4 5XFV FMN 1.7341
5 5KVA SAM 1.7341
6 3KV8 FAH 2.15827
7 3BGD PM6 2.31214
8 4PL9 ADP 2.31214
9 3L2B B4P 2.31214
10 1OFZ FUL 2.31214
11 2HNK SAH 2.89017
12 5ZDK ATP 3.46821
13 3OIG NAD 3.46821
14 3CY2 MB9 3.46821
15 4L9Z OXL 3.46821
16 4L9Z COA 3.46821
17 4BJ8 BTN 3.96825
18 1YKD CMP 4.04624
19 5ICK FEZ 4.04624
20 3OKI OKI 4.04624
21 3RY9 1CA 4.04624
22 2X4T ASN LEU VAL PRW MET VAL ALA THR VAL 4.04624
23 2HVW DDN 4.04624
24 4D7M TDC 4.62428
25 1QFT HSM 4.62428
26 2ZRU FMN 4.62428
27 1I2L DCS 4.62428
28 5HCV 60R 5.20231
29 1RM6 FAD 5.20231
30 3C3N FMN 5.20231
31 5U3B 7TD 5.20231
32 5NNA BZM 5.20231
33 2Q6B HR2 5.78035
34 2C1X UDP 5.78035
35 4YMH SAH 5.78035
36 2X1L ADN 5.78035
37 4E1O PLP PVH 6.35838
38 5USZ SKE 6.35838
39 5XM3 PQQ 6.93642
40 5J6A P46 6.93642
41 3AKK ADP 7.51445
42 1C7O PPG 8.09249
43 4K2G 1OQ 8.23529
44 2X05 X05 8.67052
45 3OJF IMJ 8.67052
46 3OJF NDP 8.67052
47 4HEE 14R 8.67052
48 3H0A D30 8.67052
49 5BO9 SIA GAL NGS 8.67052
50 1OJ4 ANP 8.67052
51 4DOO DAO 9.82659
52 3N17 NAG NAG 10.4046
53 5ISZ GLY ILE LEU GLY PHE VAL PHE THR LEU 11.5607
54 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 11.5607
55 2V58 LZJ 11.5607
56 1OGA GLY ILE LEU GLY PHE VAL PHE THR LEU 11.5607
57 6FQZ 6PG 12.1387
58 1LRW PQQ 13.2948
59 1S7G NAD 14.4509
60 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 14.4509
61 4Q9M FPP 16.763
62 4NAT ADP 18.125
63 3CXH SMA 19.6532
64 3FWN ATR 20.8092
65 3FWN 6PG 20.8092
66 5ERG SAM 22.5434
67 5ZCO TGL 25.5102
Pocket No.: 2; Query (leader) PDB : 5WSY; Ligand: 7UC; Similar sites found with APoc: 76
This union binding pocket(no: 2) in the query (biounit: 5wsy.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4IHL 1F5 None
2 1OIX GDP 1.7341
3 6H1U ASP 2.31214
4 5BV3 M7G 2.31214
5 5C9P FUC 2.89017
6 1QMG DMV 2.89017
7 6HOY TSN 2.89017
8 5Y1G AKB 2.89017
9 3MB5 SAM 2.89017
10 3GDH SAH 2.89017
11 2X3F APC 2.89017
12 1SQL GUN 3.42466
13 3ZW2 GLA NAG GAL FUC 3.44828
14 4MV1 ADP 3.46821
15 6EQS BV8 3.46821
16 2F5Z FAD 3.46821
17 4IO2 GLU 3.46821
18 1HSL HIS 3.46821
19 3RIY NAD 3.46821
20 5G48 1FL 3.46821
21 4QAC KK3 3.46821
22 3CBG SAH 3.46821
23 3LL5 ADP 3.46821
24 3LL5 IPE 3.46821
25 1U1W 3HA 3.46821
26 3ANY 2A3 3.46821
27 4MZQ 1VU 3.47222
28 5O0B 9FE 3.7037
29 1EXF GLY 4.04624
30 2APC UDM 4.04624
31 4C0R GDS 4.04624
32 3WQQ NDP 4.04624
33 3WQQ IB3 4.04624
34 5DT6 GLU 4.04624
35 4P8O 883 4.04624
36 5KBZ 3B2 4.04624
37 3LMS GLY 4.05405
38 1I8T FAD 4.62428
39 1ZX5 LFR 4.62428
40 1PN4 HDC 4.62428
41 1ERB ETR 4.62428
42 5BRT FAD 4.62428
43 2Q89 6CS 4.62428
44 4K49 HFQ 5.14706
45 3GUZ PAF 5.20231
46 2V6K TGG 5.20231
47 1I9G SAM 5.20231
48 5L9O GOP 5.59701
49 1M5B BN1 5.78035
50 4CQE CQE 5.78035
51 1TMO 2MD 6.35838
52 4C5N PXL 6.35838
53 4C5N ACP 6.35838
54 3VHH VHH 6.50407
55 1UPA TPP 6.93642
56 3B6R CRN 6.93642
57 2IHT TPP 6.93642
58 3WDM ADN 6.93642
59 3THR C2F 7.51445
60 5CMK GLU 7.51445
61 1ZOA 140 8.09249
62 6C1S EFV 8.67052
63 4ZL4 4PK 9.24856
64 2E2R 2OH 9.82659
65 1JGT APC 9.82659
66 1JGT CMA 9.82659
67 3F5O UOC COA 10.1351
68 3KMZ EQO 10.4046
69 1KZN CBN 10.4046
70 2IHU TP9 10.4046
71 4JGT PYR 12.7168
72 1S7G APR 14.4509
73 4RVG TYD 19.0751
74 4RVG SAM 19.0751
75 1LAF ARG 21.9653
76 3IL6 B83 22.5434
APoc FAQ
Feedback