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Receptor
PDB id Resolution Class Description Source Keywords
4XXH 2.4 Å NON-ENZYME: TRANSCRIPT_TRANSLATE TREHALOSE REPRESSOR FROM ESCHERICHIA COLI ESCHERICHIA COLI K-12 LACI FAMILY PHOSPHATE BINDING PROTEIN STRUCTURE TREHALOSEREPRESSOR GENE REGULATION
Ref.: CRYSTAL STRUCTURE OF THE EFFECTOR-BINDING DOMAIN OF TREHALOSE-REPRESSOR OF ESCHERICHIA COLI, A MEMBER O LACI FAMILY, IN ITS COMPLEXES WITH INDUCER TREHALOSE-6-PHOSPHATE AND NONINDUCER TREHALOSE. PROTEIN SCI. V. 7 2511 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
T6P A:401;
B:401;
Valid;
Valid;
none;
none;
Kd = 10 uM
422.276 C12 H23 O14 P C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XXH 2.4 Å NON-ENZYME: TRANSCRIPT_TRANSLATE TREHALOSE REPRESSOR FROM ESCHERICHIA COLI ESCHERICHIA COLI K-12 LACI FAMILY PHOSPHATE BINDING PROTEIN STRUCTURE TREHALOSEREPRESSOR GENE REGULATION
Ref.: CRYSTAL STRUCTURE OF THE EFFECTOR-BINDING DOMAIN OF TREHALOSE-REPRESSOR OF ESCHERICHIA COLI, A MEMBER O LACI FAMILY, IN ITS COMPLEXES WITH INDUCER TREHALOSE-6-PHOSPHATE AND NONINDUCER TREHALOSE. PROTEIN SCI. V. 7 2511 1998
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 4XXH Kd = 10 uM T6P C12 H23 O14 P C([C@@H]1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 4XXH Kd = 10 uM T6P C12 H23 O14 P C([C@@H]1[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4XXH Kd = 10 uM T6P C12 H23 O14 P C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: T6P; Similar ligands found: 166
No: Ligand ECFP6 Tc MDL keys Tc
1 T6P 1 1
2 TRE 0.666667 0.767442
3 XYT 0.631579 1
4 P3M 0.616667 1
5 G16 0.588235 0.866667
6 RI2 0.56 0.782609
7 4RS 0.559322 0.66
8 LAT GLA 0.528302 0.767442
9 PPC 0.527273 0.791667
10 SUP 0.5 0.913043
11 XGP 0.5 0.930233
12 G1P 0.5 0.930233
13 GL1 0.5 0.930233
14 PRP 0.5 0.804348
15 AHG 0.5 0.765957
16 M1P 0.5 0.930233
17 M3M 0.490909 0.767442
18 MAN GLC 0.490909 0.767442
19 NGR 0.490909 0.767442
20 LB2 0.490909 0.767442
21 BQZ 0.490196 0.697674
22 MVP 0.47541 0.955556
23 2M4 0.472727 0.767442
24 M6P 0.470588 0.906977
25 BGP 0.470588 0.906977
26 G6P 0.470588 0.906977
27 BG6 0.470588 0.906977
28 A6P 0.470588 0.906977
29 M6D 0.470588 0.906977
30 RP5 0.469388 0.822222
31 HSX 0.469388 0.822222
32 ABF 0.469388 0.822222
33 GAL FUC 0.457627 0.727273
34 GRF 0.45098 0.642857
35 BGC BGC BGC GLC BGC BGC 0.45 0.767442
36 GLC BGC BGC BGC BGC BGC BGC 0.45 0.767442
37 M13 0.448276 0.733333
38 GAL MBG 0.448276 0.733333
39 MDM 0.448276 0.733333
40 GLA MBG 0.446429 0.733333
41 R1P 0.44 0.844444
42 GAL GAL SO4 0.439394 0.722222
43 N9S 0.438596 0.767442
44 MAB 0.438596 0.767442
45 BMA GAL 0.438596 0.767442
46 CBK 0.438596 0.767442
47 BGC GAL 0.438596 0.767442
48 LBT 0.438596 0.767442
49 CBI 0.438596 0.767442
50 B2G 0.438596 0.767442
51 GLA GAL 0.438596 0.767442
52 LAT 0.438596 0.767442
53 MAL 0.438596 0.767442
54 BGC BMA 0.438596 0.767442
55 GLA GLA 0.438596 0.767442
56 GLC GAL 0.438596 0.767442
57 GAL BGC 0.438596 0.767442
58 A2G GAL 0.4375 0.6
59 GAL A2G 0.4375 0.6
60 GAL NGA 0.4375 0.6
61 TRE 6X6 0.434211 0.693878
62 MAN BMA MAN 0.430769 0.767442
63 CGC 0.428571 0.727273
64 FDQ 0.425926 0.75
65 MMA MAN 0.423729 0.733333
66 DR5 0.423729 0.733333
67 GYP 0.42 0.666667
68 MBG 0.42 0.666667
69 AMG 0.42 0.666667
70 MMA 0.42 0.666667
71 MAL EDO 0.419355 0.733333
72 D6G 0.418182 0.866667
73 MAN MMA MAN 0.41791 0.733333
74 BMA BMA 0.416667 0.711111
75 DOM 0.416667 0.733333
76 16G 0.416667 0.696429
77 MAN 7D1 0.416667 0.695652
78 BMX 0.416667 0.696429
79 4QY 0.416667 0.696429
80 BGC BGC 0.416667 0.711111
81 BMA MAN MAN MAN 0.415385 0.767442
82 NDG GAL 0.415385 0.6
83 NLC 0.415385 0.6
84 GAL NDG 0.415385 0.6
85 RF5 0.415094 0.734694
86 50A 0.415094 0.734694
87 4R1 0.410714 0.764706
88 GLP 0.410714 0.764706
89 MAN BMA BMA BMA BMA 0.409836 0.767442
90 CTR 0.409836 0.767442
91 BGC GLC GLC 0.409836 0.767442
92 GLA GAL BGC 0.409836 0.767442
93 BMA BMA BMA 0.409836 0.767442
94 CT3 0.409836 0.767442
95 CE6 0.409836 0.767442
96 BMA BMA BMA BMA BMA 0.409836 0.767442
97 BGC GLC GLC GLC GLC GLC GLC 0.409836 0.767442
98 MT7 0.409836 0.767442
99 BMA MAN BMA 0.409836 0.767442
100 MAN MAN BMA BMA BMA BMA 0.409836 0.767442
101 GLC BGC GLC 0.409836 0.767442
102 GLC BGC BGC BGC BGC 0.409836 0.767442
103 BGC BGC BGC BGC BGC 0.409836 0.767442
104 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.409836 0.767442
105 CE5 0.409836 0.767442
106 MLR 0.409836 0.767442
107 MAN BMA BMA 0.409836 0.767442
108 GLC GLC GLC GLC GLC 0.409836 0.767442
109 CEX 0.409836 0.767442
110 GLC GAL GAL 0.409836 0.767442
111 GAL GAL GAL 0.409836 0.767442
112 BGC BGC BGC GLC 0.409836 0.767442
113 BGC GLC GLC GLC GLC 0.409836 0.767442
114 CE8 0.409836 0.767442
115 GLA GAL GLC 0.409836 0.767442
116 U63 0.409836 0.702128
117 BGC BGC GLC 0.409836 0.767442
118 BGC BGC BGC 0.409836 0.767442
119 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.409836 0.767442
120 BGC GLC GLC GLC 0.409836 0.767442
121 BGC BGC BGC BGC BGC BGC 0.409836 0.767442
122 MAN BMA BMA BMA BMA BMA 0.409836 0.767442
123 GLC BGC BGC BGC 0.409836 0.767442
124 BMA BMA BMA BMA BMA BMA 0.409836 0.767442
125 BGC BGC BGC BGC 0.409836 0.767442
126 CTT 0.409836 0.767442
127 CEY 0.409836 0.767442
128 GLC GLC BGC 0.409836 0.767442
129 B4G 0.409836 0.767442
130 GLC BGC BGC BGC BGC BGC 0.409836 0.767442
131 GLC BGC BGC 0.409836 0.767442
132 MTT 0.409836 0.767442
133 DXI 0.409836 0.767442
134 MLB 0.40678 0.767442
135 MAN MAN 0.40678 0.767442
136 GLC GLC 0.40678 0.767442
137 GLA BMA 0.40678 0.767442
138 BMA GLA 0.40678 0.767442
139 GAL GLC 0.40678 0.767442
140 GLC BGC 0.40678 0.767442
141 BGC GLC 0.40678 0.767442
142 BMA MAN 0.40678 0.767442
143 GAL GAL 0.40678 0.767442
144 GLA BGC 0.40678 0.767442
145 LAK 0.40678 0.767442
146 GLA GLC 0.40678 0.767442
147 MAN BMA 0.40678 0.767442
148 BGC GLA 0.40678 0.767442
149 GLC 7LQ 0.40625 0.727273
150 ABL 0.40625 0.607143
151 GLA EGA 0.403226 0.733333
152 BMA FRU 0.403226 0.702128
153 MAN DGO 0.403226 0.75
154 5QP 0.403226 0.688889
155 TUR 0.403226 0.702128
156 GLC FRU 0.403226 0.702128
157 BTU 0.403226 0.702128
158 FRU GAL 0.403226 0.702128
159 FUC GLA GLA 0.402985 0.75
160 FUC GAL GLA 0.402985 0.75
161 GLA GLA FUC 0.402985 0.75
162 GAL GAL FUC 0.402985 0.75
163 GLA GAL FUC 0.402985 0.75
164 MAN MAN MAN MAN 0.4 0.767442
165 MAN MMA 0.4 0.733333
166 MAN MAN BMA MAN 0.4 0.767442
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XXH; Ligand: T6P; Similar sites found with APoc: 42
This union binding pocket(no: 1) in the query (biounit: 4xxh.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3KO0 TFP None
2 4CNO 9PY 1.5873
3 5KL0 G16 1.96078
4 1VRP IOM 2.35294
5 1F6D UDP 2.35294
6 3CK8 BCD 3.13725
7 4IRX INS 3.13725
8 4RM0 FUC NDG GAL 3.13725
9 4RM0 FUC NAG GAL 3.13725
10 4UP4 GAL NAG 3.13725
11 5FJJ MAN 3.52941
12 3BF8 MLA 3.52941
13 1T9D 1MM 3.92157
14 3UDG TMP 3.92157
15 5V8E CIT 3.92157
16 2XIB DFU 3.92157
17 6ACS CIT 4.31373
18 6BGC BGC 4.31373
19 9ABP GAL 4.70588
20 9ABP GLA 4.70588
21 2EV9 SKM 5.09804
22 3PGL RZX 5.55556
23 2NTK IMP 5.85586
24 3BWN PMP 6.27451
25 5J32 IPM 7.05882
26 4JX1 CAH 7.05882
27 2ZJ1 ARJ 9.01961
28 2ZJ1 NAD 9.01961
29 4Z87 GDP 9.41177
30 2XHK AKG 9.45946
31 2GAG FOA 10.5882
32 3LTW HLZ 11.3725
33 3MA0 XYP 11.3725
34 5KOD IAC 11.7647
35 1RPJ ALL 12.549
36 3ANY 2A3 12.9412
37 1Q23 FUA 14.1553
38 3VSV XYP 14.902
39 1DRJ RIP 15.2941
40 3SAO DBH 21.25
41 2IOY RIP 30.9804
42 2NZU BG6 31.3725
Pocket No.: 2; Query (leader) PDB : 4XXH; Ligand: T6P; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 4xxh.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3GM5 CIT None
2 6D1U MAL 1.96078
3 1B4N GUA 2.7451
4 1NSA BEN 3.52941
5 2J0W ASP 3.92157
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