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 257 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 222 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 185 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: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 BMX 1 1
2 16G 1 1
3 4QY 1 1
4 NGS 0.611111 0.803279
5 NNG 0.603774 0.890909
6 NGA 0.591837 0.735849
7 NDG 0.591837 0.735849
8 NAG 0.591837 0.735849
9 BM3 0.591837 0.735849
10 A2G 0.591837 0.735849
11 HSQ 0.591837 0.735849
12 RP5 0.553191 0.685185
13 HSX 0.553191 0.685185
14 ABF 0.553191 0.685185
15 M6P 0.55102 0.75
16 BGP 0.55102 0.75
17 G6P 0.55102 0.75
18 A6P 0.55102 0.75
19 M6D 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 GAL NGA A2G 0.449275 0.711864
27 FDQ 0.444444 0.631579
28 GRF 0.442308 0.836364
29 FGR 0.4375 0.786885
30 NG1 0.42623 0.981132
31 GN1 0.42623 0.981132
32 ASG 0.419355 0.774194
33 G6S NAG 0.418919 0.734375
34 T6P 0.416667 0.696429
35 G16 0.413793 0.754717
36 CBS 0.411765 0.724138
37 NAG GDL 0.411765 0.724138
38 NAG NDG 0.411765 0.724138
39 NAG NGA 0.411765 0.724138
40 NAG A2G 0.411765 0.724138
41 CBS CBS 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4U0W; Ligand: 16G; Similar sites found: 83
This union binding pocket(no: 1) in the query (biounit: 4u0w.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5IXG OTP 0.03074 0.4029 1.18343
2 3MTX PGT 0.009398 0.41454 1.3245
3 1ZB6 GST 0.01059 0.4096 1.62602
4 3IT7 TLA 0.006574 0.42876 1.64835
5 4YZC STU 0.01221 0.41382 2.03252
6 4FHD 0TT 0.01384 0.40671 2.03252
7 4FHD EEM 0.01384 0.40671 2.03252
8 4J7Q B7N 0.01836 0.40436 2.03252
9 1ODM ASV 0.01128 0.40278 2.03252
10 2E56 MYR 0.008624 0.41502 2.08333
11 1LN1 DLP 0.002301 0.44422 2.33645
12 3AGC RCC 0.00202 0.43975 2.43902
13 1TT8 PHB 0.002684 0.43258 2.43902
14 5BU2 AMP 0.02736 0.40764 2.43902
15 4EN4 GT1 0.02093 0.40475 2.43902
16 4EN4 ATP 0.02093 0.40475 2.43902
17 4EN4 GT0 0.02093 0.40475 2.43902
18 1DY4 SNP 0.009213 0.43838 2.84553
19 2WT2 GAL NAG GAL NAG GAL NAG 0.007338 0.41124 2.84553
20 3LXK MI1 0.009169 0.40978 2.84553
21 5UR1 YY9 0.01953 0.40904 2.84553
22 5FJJ MAN 0.0134 0.45477 3.25203
23 3AYI FAD 0.0334 0.40637 3.25203
24 3AYI HCI 0.03447 0.40637 3.25203
25 4GJ3 0XP 0.0167 0.40171 3.25203
26 4YLZ LAT NAG GAL 0.000105 0.43134 3.26797
27 4XT2 43L 0.006648 0.40996 3.30579
28 4R38 RBF 0.007842 0.40328 3.57143
29 4PSB GA3 0.009235 0.41728 3.87097
30 2CM4 RCL 0.009071 0.40223 4
31 5DRB 5FJ 0.01202 0.42191 4.06504
32 2OVW CBI 0.0006176 0.40869 4.06504
33 4OYA 1VE 0.04566 0.40462 4.06504
34 1U0A BGC BGC BGC BGC 0.001139 0.42965 4.20561
35 5U98 1KX 0.008288 0.42593 4.47154
36 4G31 0WH 0.01293 0.40928 4.47154
37 3X01 AMP 0.02285 0.40323 4.47154
38 4BPZ GLC BGC BGC 0.001636 0.40278 4.47154
39 5HCY 60D 0.02805 0.40232 4.47154
40 2FTB OLA 0.00431 0.43397 4.8
41 1TE2 PGA 0.0132 0.41808 4.86726
42 4P8K FAD 0.01041 0.43504 4.87805
43 2JBM SRT 0.0228 0.41315 4.87805
44 4WHZ 3NL 0.03581 0.40044 4.87805
45 3EM0 CHD 0.01927 0.41111 5.07246
46 3N0Y APC 0.009999 0.40361 5.58659
47 4OPC PGT 0.03224 0.42935 5.69106
48 4OPC FDA 0.02913 0.42894 5.69106
49 4UWJ 7L5 0.04106 0.40756 5.69106
50 4UWJ MYA 0.04106 0.40756 5.69106
51 4BQY FNT 0.003621 0.40228 5.69106
52 1Y0G 8PP 0.005601 0.43604 5.75916
53 2XMY CDK 0.03022 0.41374 6.09756
54 4FFG 0U8 0.006676 0.4113 6.09756
55 3ZJX BOG 0.02637 0.40128 6.09756
56 3T50 FMN 0.005367 0.40019 6.25
57 3QUZ QUV 0.01589 0.42089 6.31579
58 3Q8G PEE 0.01332 0.42617 6.50407
59 1OJK GLC BGC 0.0006195 0.41459 6.50407
60 1OJJ GLC GAL 0.0006554 0.41389 6.50407
61 2ZHL NAG GAL GAL NAG 0.0008811 0.45524 6.75676
62 3VQ2 LP4 LP5 MYR DAO 0.01721 0.41259 6.91057
63 1KGI T4A 0.007383 0.40955 7.08661
64 2A1L PCW 0.01033 0.4242 7.31707
65 1QY1 PRZ 0.005928 0.41046 7.47126
66 5LIA 6XN 0.03336 0.41333 7.72358
67 3EKK GS2 0.02078 0.40288 7.72358
68 3WDX BGC BGC GLC 0.0005753 0.43529 8.53659
69 1IF7 SBR 0.01104 0.44794 9.34959
70 1ZM1 BGC BGC BGC 0.0007496 0.43793 9.54357
71 3TAY MN0 0.002654 0.4312 9.81595
72 4RFR RHN 0.007892 0.40131 9.85222
73 5H9P TD2 0.0007585 0.4047 10.1266
74 5T7I LAT NAG GAL 0.0002459 0.41787 10.3226
75 3STD MQ0 0.00925 0.40668 11.5152
76 3IS2 FAD 0.007607 0.41489 12.3377
77 3E85 BSU 0.009633 0.42182 13.2911
78 3SAO NKN 0.00231 0.40479 13.75
79 1ERB ETR 0.0083 0.41175 14.7541
80 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.01095 0.41605 15.1976
81 1YKJ FAD 0.04612 0.40499 17.0732
82 1YKJ PHB 0.04612 0.40499 17.0732
83 4MNS 2AX 0.001093 0.47508 21.3836
Pocket No.: 2; Query (leader) PDB : 4U0W; Ligand: 16G; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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