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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 510 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 391 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 298 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: 120
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 DAF GLC GLC 0.561798 0.955556
7 DAF BGC GLC 0.561798 0.955556
8 ACI GLD GLC GAL 0.561798 0.955556
9 ARE 0.540816 0.87234
10 AAO 0.540816 0.87234
11 ACG 0.535354 0.833333
12 3SA 0.516484 0.87234
13 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.515464 0.914894
14 ACI GLD GLC ACI G6D BGC 0.515464 0.914894
15 DAF GLC DAF GLC GLC 0.515464 0.914894
16 AC1 GLC AC1 BGC 0.515464 0.914894
17 BGC GLC AC1 GLC GLC GLC AC1 0.515464 0.914894
18 ACI G6D GLC ACI G6D BGC 0.515464 0.914894
19 7SA 0.514852 0.836735
20 DAF BGC 0.505618 0.955556
21 DAF GLC 0.505618 0.955556
22 MLR 0.5 0.767442
23 MT7 0.5 0.767442
24 BMA BMA BMA BMA BMA BMA 0.5 0.767442
25 GLC GAL GAL 0.5 0.767442
26 GLC BGC BGC BGC BGC 0.5 0.767442
27 GLC BGC BGC BGC BGC BGC 0.5 0.767442
28 GLC BGC BGC 0.5 0.767442
29 BGC GLC GLC 0.5 0.767442
30 B4G 0.5 0.767442
31 MAN MAN BMA BMA BMA BMA 0.5 0.767442
32 CTT 0.5 0.767442
33 MAN BMA BMA BMA BMA BMA 0.5 0.767442
34 BGC BGC BGC 0.5 0.767442
35 BGC BGC GLC 0.5 0.767442
36 BGC BGC BGC GLC 0.5 0.767442
37 MAN BMA BMA BMA BMA 0.5 0.767442
38 BGC BGC BGC BGC BGC 0.5 0.767442
39 GLC BGC BGC BGC 0.5 0.767442
40 BMA BMA BMA BMA BMA 0.5 0.767442
41 GLC GLC BGC 0.5 0.767442
42 BMA MAN BMA 0.5 0.767442
43 CEY 0.5 0.767442
44 CEX 0.5 0.767442
45 GAL GAL GAL 0.5 0.767442
46 CE8 0.5 0.767442
47 BGC GLC GLC GLC GLC 0.5 0.767442
48 MAN BMA BMA 0.5 0.767442
49 GLA GAL GLC 0.5 0.767442
50 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.5 0.767442
51 GLA GAL BGC 0.5 0.767442
52 BMA BMA BMA 0.5 0.767442
53 CTR 0.5 0.767442
54 BGC GLC GLC GLC 0.5 0.767442
55 BGC BGC BGC BGC BGC BGC 0.5 0.767442
56 MTT 0.5 0.767442
57 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.5 0.767442
58 BGC GLC GLC GLC GLC GLC GLC 0.5 0.767442
59 GLC GLC GLC GLC GLC 0.5 0.767442
60 DXI 0.5 0.767442
61 GLC BGC GLC 0.5 0.767442
62 CE5 0.5 0.767442
63 CT3 0.5 0.767442
64 BGC BGC BGC BGC 0.5 0.767442
65 CE6 0.5 0.767442
66 ABC 0.485714 0.833333
67 NGA GAL BGC 0.477273 0.87234
68 GLC GLC G6D ACI GLC GLC GLC 0.47 0.955556
69 BGC BGC BGC BGC BGC BGC BGC BGC 0.464286 0.767442
70 NGA GLA GAL BGC 0.447917 0.87234
71 B2G 0.447368 0.767442
72 LBT 0.447368 0.767442
73 LAT 0.447368 0.767442
74 N9S 0.447368 0.767442
75 BMA GAL 0.447368 0.767442
76 CBI 0.447368 0.767442
77 CBK 0.447368 0.767442
78 BGC GAL 0.447368 0.767442
79 GLC GAL 0.447368 0.767442
80 MAB 0.447368 0.767442
81 BGC BMA 0.447368 0.767442
82 GAL BGC 0.447368 0.767442
83 MAL 0.447368 0.767442
84 GLA GAL 0.447368 0.767442
85 GLA GLA 0.447368 0.767442
86 BMA BMA BMA BMA 0.447059 0.727273
87 IAB 0.439252 0.87234
88 BMA BMA GLA BMA BMA 0.438202 0.767442
89 BGC GAL FUC 0.436782 0.790698
90 GLC GAL FUC 0.436782 0.790698
91 LAT FUC 0.436782 0.790698
92 FUC GAL GLC 0.436782 0.790698
93 8B7 0.436782 0.790698
94 6SA 0.433628 0.87234
95 GLC ACI GLD GLC 0.43 0.955556
96 GLC G6D ACI GLC 0.43 0.955556
97 ACR GLC 0.43 0.836735
98 GLC G6D ADH GLC 0.43 0.955556
99 ACR GLC GLC GLC GLC 0.43 0.836735
100 GLC ACI G6D BGC 0.43 0.955556
101 GAL NGA GLA BGC GAL 0.428571 0.87234
102 GLC GLC GLC BGC 0.426966 0.767442
103 GLA GAL GAL 0.416667 0.767442
104 QV4 0.413462 0.87234
105 GLC GLC DAF BGC 0.411215 0.836735
106 GLC GLC ACI G6D GLC GLC 0.411215 0.836735
107 GLC GLC AGL HMC GLC 0.411215 0.836735
108 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.411215 0.784314
109 ACR GLC GLC GLC 0.411215 0.836735
110 BGC BGC XYS BGC 0.410526 0.772727
111 QPU 0.408602 0.911111
112 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.408163 0.772727
113 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.408163 0.772727
114 BGC BGC BGC XYS BGC BGC 0.408163 0.772727
115 XYT 0.406977 0.622642
116 G3I 0.404494 0.829787
117 G2I 0.404494 0.829787
118 DEL 0.402439 0.790698
119 BGC GLA GAL FUC 0.4 0.790698
120 BGC GLC DAF GLC GLC GLC DAF 0.4 0.843137
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3K00; Ligand: MTT; Similar sites found with APoc: 47
This union binding pocket(no: 1) in the query (biounit: 3k00.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 6B79 ORA None
2 4R5E AO3 1.72414
3 2Y24 XYP XYP GCV XYP 1.82768
4 4WXJ GLU 1.85874
5 3ZO7 K6H 2.12766
6 1DNP MHF 2.20049
7 4V3I ASP LEU THR ARG PRO 2.33463
8 4F06 PHB 2.42588
9 6CCU PRO HIS ARG VAL 3.22581
10 3AI3 SOL 3.42205
11 5NCB JZ3 3.42298
12 1T5C ADP 3.72493
13 1UP7 G6P 3.91198
14 4AVV GHE 3.92157
15 4AVV CD 3.92157
16 1J0I GLC GLC GLC 4.15648
17 3NZ1 3NY 4.21456
18 4DDY DN6 4.56274
19 3G2Y GF4 4.56274
20 2VL8 UDP 4.64548
21 1JQY A32 5.82524
22 4UDK BMA 6.91643
23 5HWV MBN 6.92308
24 1J1R ADE 7.66284
25 1XHL TNE 9.42761
26 5F6U 5VK 9.55414
27 3GCM 5GP 12.1951
28 4UYG 73B 14.0127
29 2W5P CL8 17.4497
30 4OGQ 7PH 18.9189
31 1P0Z FLC 19.8473
32 4UAC ACR 27
33 4IKM MAL 31.3433
34 5DFM MAL 32.5183
35 6D1U MAL 35.2078
36 5H7N MTT 35.9413
37 5IQZ MAL 36.1858
38 6ANV MTT 36.4303
39 3C4M MAL 36.4303
40 5AZA MAL 36.6748
41 3HST MLR 37.2093
42 5II5 MAL 37.4083
43 5HZ7 MLR 37.8973
44 1YTV MAL 39.3443
45 5YSE BGC BGC BGC GLC 41.3098
46 5F7V GLC GLC GLC GLC 42.75
47 6FFL GLC GLC GLC 43.0412
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