Receptor
PDB id Resolution Class Description Source Keywords
3K02 1.55 Å NON-ENZYME: BINDING CRYSTAL STRUCTURES OF THE GACH RECEPTOR OF STREPTOMYCES GLAU GLA.O IN THE UNLIGANDED FORM AND IN COMPLEX WITH ACARBOSE AA CARBOSE HOMOLOG. COMPARISON WITH ACARBOSE-LOADED MALTOSE BPR OTEIN OF SALMONELLA TYPHIMURIUM. STREPTOMYCES GLAUCESCENS ACARBOSE ABC TRANSPORTER ACARBOSE-BINDING PROTEIN STREPTOGLAUCESCENS TRANSPORT PROTEIN
Ref.: CRYSTAL STRUCTURES OF THE SOLUTE RECEPTOR GACH OF STREPTOMYCES GLAUCESCENS IN COMPLEX WITH ACARBOSE A ACARBOSE HOMOLOG: COMPARISON WITH THE ACARBOSE-LOAD MALTOSE-BINDING PROTEIN OF SALMONELLA TYPHIMURIUM. J.MOL.BIOL. V. 397 709 20
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:406;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
TXT A:405;
Valid;
none;
Kd = 10 uM
809.761 C31 H55 N O23 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3K00 1.55 Å NON-ENZYME: BINDING CRYSTAL STRUCTURES OF THE GACH RECEPTOR OF STREPTOMYCES GLAU GLA.O IN THE UNLIGANDED FORM AND IN COMPLEX WITH ACARBOSE AA CARBOSE HOMOLOG. COMPARISON WITH ACARBOSE-LOADED MALTOSE BPR OTEIN OF SALMONELLA TYPHIMURIUM. STREPTOMYCES GLAUCESCENS TETRAMALTOSE ACARBOSE ABC TRANSPORTER ACARBOSE-BINDING PRSTREPTOMYCES GLAUCESCENS TRANSPORT PROTEIN
Ref.: CRYSTAL STRUCTURES OF THE SOLUTE RECEPTOR GACH OF STREPTOMYCES GLAUCESCENS IN COMPLEX WITH ACARBOSE A ACARBOSE HOMOLOG: COMPARISON WITH THE ACARBOSE-LOAD MALTOSE-BINDING PROTEIN OF SALMONELLA TYPHIMURIUM. J.MOL.BIOL. V. 397 709 20
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 3K02 Kd = 10 uM TXT C31 H55 N O23 C[C@@H]1[C....
2 3K00 Kd = 1.7 uM MTT C24 H42 O21 C([C@@H]1[....
3 3JZJ Kd = 248 uM ACR C25 H43 N O18 C[C@@H]1[C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 3K02 Kd = 10 uM TXT C31 H55 N O23 C[C@@H]1[C....
2 3K00 Kd = 1.7 uM MTT C24 H42 O21 C([C@@H]1[....
3 3JZJ Kd = 248 uM ACR C25 H43 N O18 C[C@@H]1[C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 3K02 Kd = 10 uM TXT C31 H55 N O23 C[C@@H]1[C....
2 3K00 Kd = 1.7 uM MTT C24 H42 O21 C([C@@H]1[....
3 3JZJ Kd = 248 uM ACR C25 H43 N O18 C[C@@H]1[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TXT; Similar ligands found: 124
No: Ligand ECFP6 Tc MDL keys Tc
1 GAC 1 1
2 TXT 1 1
3 ABD 0.616279 0.891304
4 ACR 0.571429 0.87234
5 QPS 0.571429 0.87234
6 ARE 0.540816 0.87234
7 AAO 0.540816 0.87234
8 ACI GLD GLC GAL 0.538462 0.931818
9 DAF GLC GLC 0.538462 0.931818
10 DAF BGC GLC 0.538462 0.931818
11 ACG 0.535354 0.833333
12 3SA 0.516484 0.87234
13 7SA 0.514852 0.836735
14 GLC BGC BGC BGC BGC BGC 0.5 0.767442
15 MT7 0.5 0.767442
16 GLC BGC BGC 0.5 0.767442
17 GLC BGC GLC 0.5 0.767442
18 GLA GAL GLC 0.5 0.767442
19 CEY 0.5 0.767442
20 BMA BMA BMA 0.5 0.767442
21 MAN BMA BMA 0.5 0.767442
22 DXI 0.5 0.767442
23 BGC GLC GLC GLC 0.5 0.767442
24 GLC GLC GLC GLC GLC 0.5 0.767442
25 BGC BGC BGC GLC 0.5 0.767442
26 AC1 GLC AC1 BGC 0.5 0.891304
27 CTR 0.5 0.767442
28 MLR 0.5 0.767442
29 BGC GLC AC1 GLC GLC GLC AC1 0.5 0.891304
30 CE5 0.5 0.767442
31 CE8 0.5 0.767442
32 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.5 0.891304
33 BGC GLC GLC 0.5 0.767442
34 ACI G6D GLC ACI G6D BGC 0.5 0.891304
35 CTT 0.5 0.767442
36 GLC GLC BGC GLC GLC GLC GLC 0.5 0.767442
37 GLC GLC GLC GLC GLC GLC GLC GLC 0.5 0.767442
38 GLC GAL GAL 0.5 0.767442
39 MTT 0.5 0.767442
40 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.5 0.767442
41 MAN MAN BMA BMA BMA BMA 0.5 0.767442
42 CEX 0.5 0.767442
43 BMA BMA BMA BMA BMA 0.5 0.767442
44 BMA MAN BMA 0.5 0.767442
45 BGC GLC GLC GLC GLC GLC GLC 0.5 0.767442
46 BGC GLC GLC GLC GLC 0.5 0.767442
47 B4G 0.5 0.767442
48 GAL GAL GAL 0.5 0.767442
49 GLC GLC GLC GLC GLC GLC GLC 0.5 0.767442
50 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.5 0.767442
51 GLC GLC BGC 0.5 0.767442
52 GLC BGC BGC BGC BGC 0.5 0.767442
53 CT3 0.5 0.767442
54 CE6 0.5 0.767442
55 MAN BMA BMA BMA BMA 0.5 0.767442
56 DAF GLC DAF GLC GLC 0.5 0.891304
57 ACI GLD GLC ACI G6D BGC 0.5 0.891304
58 BGC BGC BGC BGC BGC BGC 0.5 0.767442
59 BMA BMA BMA BMA BMA BMA 0.5 0.767442
60 ABC 0.485714 0.833333
61 DAF BGC 0.483516 0.931818
62 DAF GLC 0.483516 0.931818
63 NGA GAL BGC 0.477273 0.87234
64 MAN BMA BMA BMA BMA BMA 0.475 0.75
65 BMA BMA BMA BMA BMA BMA MAN 0.475 0.75
66 GLC GLC G6D ACI GLC GLC GLC 0.47 0.931818
67 BGC BGC BGC BGC 0.464286 0.767442
68 BGC BGC BGC BGC BGC BGC BGC BGC 0.464286 0.767442
69 NGA GLA GAL BGC 0.447917 0.87234
70 GLA GLA 0.447368 0.767442
71 LAT 0.447368 0.767442
72 CBI 0.447368 0.767442
73 BGC GAL 0.447368 0.767442
74 BGC GLC 0.447368 0.767442
75 LBT 0.447368 0.767442
76 GLC GAL 0.447368 0.767442
77 B2G 0.447368 0.767442
78 GLC BGC 0.447368 0.767442
79 MAL MAL 0.447368 0.75
80 GAL BGC 0.447368 0.767442
81 CBK 0.447368 0.767442
82 BMA GAL 0.447368 0.767442
83 GAL GLC 0.447368 0.767442
84 MAB 0.447368 0.767442
85 MAL 0.447368 0.767442
86 BGC BMA 0.447368 0.767442
87 GLA GAL 0.447368 0.767442
88 BMA BMA 0.447368 0.767442
89 N9S 0.447368 0.767442
90 IAB 0.439252 0.87234
91 BMA BMA GLA BMA BMA 0.438202 0.767442
92 FUC GAL GLC 0.436782 0.790698
93 LAT FUC 0.436782 0.790698
94 BGC GAL FUC 0.436782 0.790698
95 GLC GAL FUC 0.436782 0.790698
96 FUC LAT 0.436782 0.790698
97 6SA 0.433628 0.87234
98 GLC G6D ADH GLC 0.43 0.931818
99 GLC G6D ACI GLC 0.43 0.931818
100 GLC ACI G6D BGC 0.43 0.931818
101 GLC ACI GLD GLC 0.43 0.931818
102 GAL NGA GLA BGC GAL 0.428571 0.87234
103 GLC GLC GLC BGC 0.426966 0.767442
104 BGC BGC GLC 0.421687 0.767442
105 ACR GLC GLC GLC GLC 0.42 0.833333
106 ACR GLC 0.42 0.833333
107 GLA GAL GAL 0.416667 0.767442
108 GLA GAL BGC 0.416667 0.767442
109 QV4 0.413462 0.87234
110 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.411215 0.78
111 GLC GLC DAF BGC 0.411215 0.833333
112 GLC GLC ACI G6D GLC GLC 0.411215 0.833333
113 ACR GLC GLC GLC 0.411215 0.833333
114 GLC GLC AGL HMC GLC 0.411215 0.833333
115 BGC BGC XYS BGC 0.410526 0.772727
116 QPU 0.408602 0.911111
117 BGC BGC BGC XYS BGC BGC 0.408163 0.772727
118 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.408163 0.772727
119 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.408163 0.772727
120 G3I 0.404494 0.829787
121 G2I 0.404494 0.829787
122 BGC GLC DAF GLC GLC GLC DAF 0.403509 0.82
123 DEL 0.402439 0.790698
124 BGC GLA GAL FUC 0.4 0.790698
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3K00; Ligand: MTT; Similar sites found: 20
This union binding pocket(no: 1) in the query (biounit: 3k00.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Y24 XYP XYP GCV XYP 0.0296 0.40725 1.82768
2 4WXJ GLU 0.03786 0.40155 1.85874
3 1DNP MHF 0.03381 0.41557 2.20049
4 4V3I ASP LEU THR ARG PRO 0.0266 0.41007 2.33463
5 3WCS MAN NAG 0.01752 0.41933 3.14961
6 3AI3 SOL 0.01755 0.41929 3.42205
7 1J0I GLC GLC GLC 0.02108 0.40689 4.15648
8 3NZ1 3NY 0.01294 0.42238 4.21456
9 3G2Y GF4 0.0394 0.40898 4.56274
10 5F6U 5VK 0.02463 0.40408 9.55414
11 3GCM 5GP 0.01768 0.40323 12.1951
12 4UYG 73B 0.0211 0.41661 14.0127
13 5H7N MTT 0.00001427 0.53767 35.9413
14 5IQZ MAL 0.00005808 0.53467 36.1858
15 3C4M MAL 0.0001495 0.40563 36.4303
16 5AZA MAL 0.0003164 0.49799 36.6748
17 3HST MLR 0.00002717 0.53095 37.2093
18 5II5 MAL 0.0003307 0.49119 37.4083
19 5HZ7 MLR 0.000009944 0.55126 37.8973
20 1YTV MAL 0.0001034 0.40409 39.3443
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