Receptor
PDB id Resolution Class Description Source Keywords
4U0W 2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF YVOA FROM BACILLUS SUBTILIS IN COMPLEX ACETYLGLUCOSAMINE-6-PHOSPHATE BACILLUS SUBTILIS SUBSP. SUBTILIS STR.ORGANISM_TAXID: 224308 TRANSCRIPTION REPRESSOR BACTERIAL TRANSCRIPTION REGULATIONTRANSCRIPTION FACTOR GNTR/HUTC FAMILY CHORISMATE LYASE FOACETYLGLUCOSAMINE UTILIZATION
Ref.: STRUCTURAL INSIGHT INTO OPERATOR DRE-SITES RECOGNIT EFFECTOR BINDING IN THE GNTR/HUTC TRANSCRIPTION REG NAGR. NUCLEIC ACIDS RES. V. 43 1283 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO B:306;
B:305;
A:307;
B:307;
B:309;
A:304;
B:308;
A:303;
A:308;
A:305;
B:303;
A:306;
B:304;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
GOL A:302;
B:302;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
16G A:301;
B:301;
Valid;
Valid;
none;
none;
Kd = 1 mM
301.188 C8 H16 N O9 P CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4U0W 2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF YVOA FROM BACILLUS SUBTILIS IN COMPLEX ACETYLGLUCOSAMINE-6-PHOSPHATE BACILLUS SUBTILIS SUBSP. SUBTILIS STR.ORGANISM_TAXID: 224308 TRANSCRIPTION REPRESSOR BACTERIAL TRANSCRIPTION REGULATIONTRANSCRIPTION FACTOR GNTR/HUTC FAMILY CHORISMATE LYASE FOACETYLGLUCOSAMINE UTILIZATION
Ref.: STRUCTURAL INSIGHT INTO OPERATOR DRE-SITES RECOGNIT EFFECTOR BINDING IN THE GNTR/HUTC TRANSCRIPTION REG NAGR. NUCLEIC ACIDS RES. V. 43 1283 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 4U0W Kd = 1 mM 16G C8 H16 N O9 P CC(=O)N[C@....
2 4U0V - GLP C6 H14 N O8 P C([C@@H]1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 4U0W Kd = 1 mM 16G C8 H16 N O9 P CC(=O)N[C@....
2 4U0V - GLP C6 H14 N O8 P C([C@@H]1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4U0W Kd = 1 mM 16G C8 H16 N O9 P CC(=O)N[C@....
2 4U0V - GLP C6 H14 N O8 P C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 16G; Similar ligands found: 46
No: Ligand ECFP6 Tc MDL keys Tc
1 16G 1 1
2 4QY 1 1
3 BMX 1 1
4 NGS 0.611111 0.803279
5 NNG 0.603774 0.890909
6 BM3 0.591837 0.735849
7 A2G 0.591837 0.735849
8 NDG 0.591837 0.735849
9 HSQ 0.591837 0.735849
10 NGA 0.591837 0.735849
11 NAG 0.591837 0.735849
12 ABF 0.553191 0.685185
13 HSX 0.553191 0.685185
14 RP5 0.553191 0.685185
15 BGP 0.55102 0.75
16 A6P 0.55102 0.75
17 M6D 0.55102 0.75
18 M6P 0.55102 0.75
19 G6P 0.55102 0.75
20 BG6 0.55102 0.75
21 4R1 0.509434 0.867925
22 GLP 0.509434 0.867925
23 AHG 0.489362 0.642857
24 50A 0.461538 0.62069
25 RF5 0.461538 0.62069
26 FDQ 0.444444 0.631579
27 GRF 0.442308 0.836364
28 FGR 0.4375 0.786885
29 RI2 0.436364 0.685185
30 NG1 0.42623 0.981132
31 GN1 0.42623 0.981132
32 ASG 0.419355 0.774194
33 G6S NAG 0.418919 0.727273
34 T6P 0.416667 0.696429
35 G16 0.413793 0.754717
36 CBS CBS 0.411765 0.724138
37 NDG NAG 0.411765 0.724138
38 CBS 0.411765 0.724138
39 NAG A2G 0.411765 0.724138
40 NAG GDL 0.411765 0.724138
41 NAG NGA 0.411765 0.724138
42 D6G 0.410714 0.722222
43 NDG GAL 0.409091 0.732143
44 NLC 0.409091 0.732143
45 GAL NDG 0.409091 0.732143
46 XYT 0.402985 0.696429
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4U0W; Ligand: 16G; 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: 4u0w.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4U0W; Ligand: 16G; 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: 4u0w.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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