Receptor
PDB id Resolution Class Description Source Keywords
6AYH 2.05 Å NON-ENZYME: TRANSCRIPT_TRANSLATE SALMONELLA ENTERICA GUSR SALMONELLA CHOLERAESUIS TRANSCRIPTIONAL REPRESSOR PROTEIN GLUCURONIDE BINDING PROTEBINDING PROTEIN TRANSCRIPTION
Ref.: STRUCTURAL BASIS FOR THE REGULATION OF BETA-GLUCURO EXPRESSION BY HUMAN GUT ENTEROBACTERIACEAE. PROC. NATL. ACAD. SCI. V. 115 E152 2018 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:301;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
C3G A:302;
 Valid;
 none;
 Kd = 2.7 uM
315.233 C12 H13 N O9 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6AYH 2.05 Å NON-ENZYME: TRANSCRIPT_TRANSLATE SALMONELLA ENTERICA GUSR SALMONELLA CHOLERAESUIS TRANSCRIPTIONAL REPRESSOR PROTEIN GLUCURONIDE BINDING PROTEBINDING PROTEIN TRANSCRIPTION
Ref.: STRUCTURAL BASIS FOR THE REGULATION OF BETA-GLUCURO EXPRESSION BY HUMAN GUT ENTEROBACTERIACEAE. PROC. NATL. ACAD. SCI. V. 115 E152 2018 U.S.A.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 6AYH Kd = 2.7 uM C3G C12 H13 N O9 c1cc(ccc1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 6AYH Kd = 2.7 uM C3G C12 H13 N O9 c1cc(ccc1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 6AYI Kd = 0.21 uM C3G C12 H13 N O9 c1cc(ccc1[....
2 6AYH Kd = 2.7 uM C3G C12 H13 N O9 c1cc(ccc1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: C3G; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 C3G 1 1
2 JFZ 0.649123 0.93617
3 MBE 0.57377 0.830189
4 147 0.57377 0.830189
5 PNA 0.57377 0.830189
6 PNG 0.57377 0.830189
7 NBZ GLA 0.57377 0.830189
8 PNW 0.57377 0.830189
9 GLA NPO 0.57377 0.830189
10 KHP 0.55 0.763636
11 NSQ 0.530303 0.681818
12 NGB 0.472973 0.8
13 PNJ 0.455882 0.758621
14 NPJ 0.453333 0.8
15 6ZC 0.445946 0.754098
16 LEC 0.445946 0.754098
17 XTG 0.443038 0.745763
18 RCB 0.441558 0.8
19 BDP NPO GNS BDP 0.42268 0.630137
20 A2G NPO GAL 0.409639 0.730159
Similar Ligands (3D)
Ligand no: 1; Ligand: C3G; Similar ligands found: 58
No: Ligand Similarity coefficient
1 BO1 0.9438
2 GAL NPO 0.9380
3 GAL PHB 0.9246
4 QC1 0.9112
5 TCW 0.9082
6 BGC BGC 0.9008
7 LVE 0.8996
8 FYJ 0.8966
9 CT7 0.8956
10 76P 0.8954
11 T5J 0.8947
12 40W 0.8927
13 J90 0.8923
14 INI 0.8902
15 TYP 0.8897
16 GLC BGC 0.8892
17 KVW 0.8891
18 NFG 0.8883
19 F0C 0.8878
20 RDL 0.8864
21 6EO 0.8844
22 6QX 0.8835
23 LI4 0.8832
24 DLZ 0.8828
25 ZZ1 GAL 0.8798
26 TOP 0.8798
27 MRE 0.8777
28 YJX 0.8766
29 FL9 0.8764
30 0HV 0.8755
31 P34 0.8729
32 100 0.8709
33 X2L 0.8702
34 KUQ 0.8696
35 BWG 0.8689
36 5PK 0.8688
37 JO2 0.8683
38 6JP 0.8676
39 HI6 0.8672
40 9W7 0.8658
41 YX0 0.8653
42 BJ4 0.8652
43 95C 0.8648
44 ECZ 0.8648
45 QTJ 0.8643
46 MHB 0.8642
47 936 0.8636
48 TVC 0.8635
49 21X 0.8617
50 SGC BGC 0.8611
51 NTI 0.8611
52 8E3 0.8601
53 NQK 0.8600
54 7WD 0.8588
55 2UV 0.8546
56 EUL 0.8541
57 WLH 0.8522
58 3I6 0.8504
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6AYH; Ligand: C3G; 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: 6ayh.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6AYH; Ligand: C3G; 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: 6ayh.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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