Receptor
PDB id Resolution Class Description Source Keywords
6SJ4 1.81 Å EC: 3.-.-.- AMIDOHYDROLASE, AHS WITH SUBSTRATE ANALOG STREPTOMYCES SP. TU 6176 AMIDOHYDROLASE AHS WITH SUBSTRATE ANALOG HYDROLASE
Ref.: THE BIOSYNTHESIS OF THE BENZOXAZOLE IN NATAXAZOLE P VIA AN UNSTABLE ESTER AND HAS SYNTHETIC UTILITY. ANGEW.CHEM.INT.ED.ENGL. V. 59 6054 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:503;
B:504;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
PEG B:503;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
PGE A:502;
Invalid;
none;
submit data
150.173 C6 H14 O4 C(COC...
EDO B:502;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
LFK A:501;
B:501;
Valid;
Valid;
none;
none;
submit data
258.226 C14 H10 O5 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6SJ3 1.17 Å EC: 3.-.-.- AMIDOHYDROLASE, AHS WITH 3-HBA STREPTOMYCES SP. TU 6176 AMIDOHYDROLASE AHS WITH 3-HBA HYDROLASE
Ref.: THE BIOSYNTHESIS OF THE BENZOXAZOLE IN NATAXAZOLE P VIA AN UNSTABLE ESTER AND HAS SYNTHETIC UTILITY. ANGEW.CHEM.INT.ED.ENGL. V. 59 6054 2020
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 6SJ3 - 3HB C7 H6 O3 c1cc(cc(c1....
2 6SJ2 - 3HA C7 H7 N O3 c1cc(c(c(c....
3 6SJ4 - LFK C14 H10 O5 c1cc(cc(c1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 6SJ3 - 3HB C7 H6 O3 c1cc(cc(c1....
2 6SJ2 - 3HA C7 H7 N O3 c1cc(c(c(c....
3 6SJ4 - LFK C14 H10 O5 c1cc(cc(c1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 6SJ3 - 3HB C7 H6 O3 c1cc(cc(c1....
2 6SJ2 - 3HA C7 H7 N O3 c1cc(c(c(c....
3 6SJ4 - LFK C14 H10 O5 c1cc(cc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LFK; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 LFK 1 1
2 3HB 0.533333 0.761905
3 OVM 0.442308 0.695652
4 OW7 0.410714 0.615385
Similar Ligands (3D)
Ligand no: 1; Ligand: LFK; Similar ligands found: 88
No: Ligand Similarity coefficient
1 4RG 0.9264
2 JBB 0.9211
3 NZ4 0.9191
4 4K2 0.9163
5 4YE 0.9101
6 LZ7 0.9082
7 HPK 0.9063
8 C4F 0.9053
9 U14 0.9023
10 EMU 0.9018
11 7XX 0.9009
12 3TI 0.9007
13 EEY 0.9005
14 41L 0.8996
15 LI4 0.8984
16 CMP 0.8982
17 KTV 0.8974
18 5YA 0.8972
19 GQZ 0.8966
20 8MF 0.8961
21 8M5 0.8961
22 4KN 0.8930
23 FHV 0.8919
24 QC1 0.8918
25 12R 0.8908
26 338 0.8906
27 CDX 0.8898
28 6SW 0.8893
29 6SX 0.8876
30 VXM 0.8872
31 GW9 0.8867
32 M77 0.8860
33 NXB 0.8858
34 Q2S 0.8844
35 7CH 0.8837
36 KTM 0.8821
37 M08 0.8819
38 SP1 0.8814
39 VXP 0.8808
40 ZEA 0.8794
41 JCQ 0.8785
42 ON1 0.8778
43 SIJ 0.8775
44 94M 0.8771
45 D4X 0.8758
46 H35 0.8752
47 WA2 0.8750
48 BUN 0.8748
49 20P 0.8745
50 B4L 0.8741
51 TQT 0.8732
52 1FL 0.8720
53 Q5M 0.8719
54 CMG 0.8718
55 RNP 0.8714
56 00G 0.8713
57 531 0.8711
58 15I 0.8709
59 P1Y 0.8703
60 ML1 0.8700
61 BGK 0.8698
62 9KL 0.8696
63 BZC 0.8693
64 7G1 0.8676
65 LVE 0.8672
66 BRY 0.8672
67 TCT 0.8667
68 0QV 0.8656
69 IXG 0.8641
70 5R9 0.8633
71 2PH 0.8632
72 TH1 0.8620
73 HH2 0.8611
74 PFT 0.8604
75 AZU 0.8604
76 NQE 0.8602
77 NX1 0.8592
78 CC7 0.8590
79 MBY 0.8578
80 AHR AHR 0.8572
81 UI2 0.8561
82 UL1 0.8559
83 5MX 0.8555
84 4ZW 0.8555
85 0RY 0.8549
86 CHV 0.8547
87 5V3 0.8544
88 I0D 0.8534
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6SJ3; Ligand: 3HB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6sj3.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6SJ3; Ligand: 3HB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6sj3.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback