Receptor
PDB id Resolution Class Description Source Keywords
4ZSK 1.85 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE EFFECTOR-BINDING DOMAIN OF DASR (DA COMPLEX WITH N-ACETYLGLUCOSAMINE-6-PHOSPHATE STREPTOMYCES COELICOLOR A3(2) TRANSCRIPTION REPRESSOR BACTERIAL TRANSCRIPTION REGULATIONTRANSCRIPTION FACTOR GNTR/HUTC FAMILY EFFECTOR-BINDING DOACETYLGLUCOSAMINE UTILIZATION MASTER REGULATOR N- ACETYLGLUCOSAMINE-6-PHOSPHATE
Ref.: CRYSTAL STRUCTURES OF THE GLOBAL REGULATOR DASR FRO STREPTOMYCES COELICOLOR: IMPLICATIONS FOR THE ALLOS REGULATION OF GNTR/HUTC REPRESSORS. PLOS ONE V. 11 57691 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO B:302;
A:303;
B:303;
A:302;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
16G A:301;
 Valid;
 none;
 submit data
301.188 C8 H16 N O9 P CC(=O...
4QY B:301;
 Valid;
 none;
 submit data
301.188 C8 H16 N O9 P CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZSI 1.65 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE EFFECTOR-BINDING DOMAIN OF DASR (DA COMPLEX WITH GLUCOSAMINE-6-PHOSPHATE STREPTOMYCES COELICOLOR A3(2) TRANSCRIPTION REPRESSOR BACTERIAL TRANSCRIPTION REGULATIONTRANSCRIPTION FACTOR GNTR/HUTC FAMILY EFFECTOR-BINDING DOACETYLGLUCOSAMINE UTILIZATION MASTER REGULATOR GLUCOSAMINPHOSPHATE
Ref.: CRYSTAL STRUCTURES OF THE GLOBAL REGULATOR DASR FRO STREPTOMYCES COELICOLOR: IMPLICATIONS FOR THE ALLOS REGULATION OF GNTR/HUTC REPRESSORS. PLOS ONE V. 11 57691 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 4ZSK - 16G C8 H16 N O9 P CC(=O)N[C@....
2 4ZSI - 4R1 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 266 families.
1 4ZSK - 16G C8 H16 N O9 P CC(=O)N[C@....
2 4ZSI - 4R1 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 220 families.
1 4ZSK - 16G C8 H16 N O9 P CC(=O)N[C@....
2 4ZSI - 4R1 C6 H14 N O8 P C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 16G; Similar ligands found: 41
No: Ligand ECFP6 Tc MDL keys Tc
1 4QY 1 1
2 BMX 1 1
3 16G 1 1
4 NGS 0.611111 0.803279
5 NG6 0.611111 0.803279
6 NNG 0.603774 0.890909
7 NDG 0.591837 0.735849
8 BM3 0.591837 0.735849
9 NAG 0.591837 0.735849
10 A2G 0.591837 0.735849
11 NGA 0.591837 0.735849
12 HSQ 0.591837 0.735849
13 HSX 0.553191 0.685185
14 ABF 0.553191 0.685185
15 RP5 0.553191 0.685185
16 BG6 0.55102 0.75
17 M6D 0.55102 0.75
18 A6P 0.55102 0.75
19 G6P 0.55102 0.75
20 M6P 0.55102 0.75
21 BGP 0.55102 0.75
22 BMX BMX BMX BM3 0.550725 0.847458
23 GLP 0.509434 0.867925
24 4R1 0.509434 0.867925
25 AHG 0.489362 0.642857
26 RF5 0.461538 0.62069
27 50A 0.461538 0.62069
28 FDQ 0.444444 0.631579
29 GRF 0.442308 0.836364
30 FGR 0.4375 0.786885
31 RI2 0.436364 0.685185
32 GN1 0.42623 0.981132
33 NG1 0.42623 0.981132
34 ASG 0.419355 0.774194
35 NAG G6S 0.418919 0.727273
36 G16 0.413793 0.754717
37 GDL NAG 0.411765 0.724138
38 A2G NAG 0.411765 0.724138
39 D6G 0.410714 0.722222
40 NAG GAL 0.409091 0.732143
41 GAL NAG 0.405797 0.732143
Ligand no: 2; Ligand: 4QY; Similar ligands found: 41
No: Ligand ECFP6 Tc MDL keys Tc
1 4QY 1 1
2 BMX 1 1
3 16G 1 1
4 NGS 0.611111 0.803279
5 NG6 0.611111 0.803279
6 NNG 0.603774 0.890909
7 NDG 0.591837 0.735849
8 BM3 0.591837 0.735849
9 NAG 0.591837 0.735849
10 A2G 0.591837 0.735849
11 NGA 0.591837 0.735849
12 HSQ 0.591837 0.735849
13 HSX 0.553191 0.685185
14 ABF 0.553191 0.685185
15 RP5 0.553191 0.685185
16 BG6 0.55102 0.75
17 M6D 0.55102 0.75
18 A6P 0.55102 0.75
19 G6P 0.55102 0.75
20 M6P 0.55102 0.75
21 BGP 0.55102 0.75
22 BMX BMX BMX BM3 0.550725 0.847458
23 GLP 0.509434 0.867925
24 4R1 0.509434 0.867925
25 AHG 0.489362 0.642857
26 RF5 0.461538 0.62069
27 50A 0.461538 0.62069
28 FDQ 0.444444 0.631579
29 GRF 0.442308 0.836364
30 FGR 0.4375 0.786885
31 RI2 0.436364 0.685185
32 GN1 0.42623 0.981132
33 NG1 0.42623 0.981132
34 ASG 0.419355 0.774194
35 NAG G6S 0.418919 0.727273
36 G16 0.413793 0.754717
37 GDL NAG 0.411765 0.724138
38 A2G NAG 0.411765 0.724138
39 D6G 0.410714 0.722222
40 NAG GAL 0.409091 0.732143
41 GAL NAG 0.405797 0.732143
Similar Ligands (3D)
Ligand no: 1; Ligand: 16G; Similar ligands found: 56
No: Ligand Similarity coefficient
1 SGN 0.9633
2 EZL 0.9077
3 Z25 0.9000
4 EAA 0.8990
5 PMM 0.8930
6 AQN 0.8854
7 6PG 0.8814
8 BGN 0.8812
9 BIH 0.8796
10 1BW 0.8790
11 GAR 0.8782
12 F6R 0.8779
13 CG 0.8775
14 3LJ 0.8774
15 AL3 0.8768
16 KOH 0.8748
17 109 0.8733
18 FBP 0.8729
19 7EL 0.8726
20 1CE 0.8717
21 QIF 0.8698
22 3TV 0.8689
23 W1G 0.8684
24 789 0.8668
25 PMP 0.8661
26 1V3 0.8656
27 1V4 0.8650
28 PTR 0.8649
29 LC1 0.8647
30 D8X 0.8646
31 VPU 0.8644
32 3G3 0.8643
33 0J5 0.8640
34 NIF 0.8638
35 NPS 0.8628
36 GEN 0.8625
37 PV4 0.8622
38 K7H 0.8616
39 S0J 0.8606
40 PLP 0.8601
41 PLR 0.8597
42 RYJ 0.8589
43 ASD 0.8588
44 SDN 0.8579
45 NPX 0.8579
46 20N 0.8579
47 TES 0.8574
48 Q0K 0.8569
49 NXL 0.8568
50 47X 0.8553
51 CX4 0.8552
52 F6P 0.8543
53 AND 0.8540
54 V13 0.8540
55 FLP 0.8537
56 OA4 0.8535
Ligand no: 2; Ligand: 4QY; Similar ligands found: 32
No: Ligand Similarity coefficient
1 EZL 0.9114
2 SGN 0.8888
3 AQN 0.8881
4 CG 0.8878
5 PMM 0.8866
6 Z25 0.8841
7 DX2 0.8820
8 CX4 0.8783
9 NEO 0.8772
10 1BW 0.8762
11 1V4 0.8752
12 1V3 0.8729
13 M9K 0.8722
14 3TV 0.8707
15 UQ1 0.8707
16 HMZ 0.8703
17 Q0K 0.8692
18 NIF 0.8691
19 PLP 0.8671
20 V13 0.8663
21 LC1 0.8657
22 7EL 0.8657
23 3JN 0.8653
24 6QT 0.8651
25 EAA 0.8627
26 BGN 0.8625
27 Z17 0.8615
28 52F 0.8597
29 KOH 0.8588
30 VPU 0.8582
31 RYJ 0.8578
32 S62 0.8548
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZSI; Ligand: GLP; 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: 4zsi.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4ZSI; Ligand: 4R1; 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: 4zsi.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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