Receptor
PDB id Resolution Class Description Source Keywords
3JYR 1.75 Å NON-ENZYME: BINDING CRYSTAL STRUCTURES OF THE GACH RECEPTOR OF STREPTOMYCES GLAUCESCENS GLA.O IN THE UNLIGANDED FORM AND IN COMPLEX W ITH ACARBOSE AND AN ACARBOSE HOMOLOG. COMPARISON WITH AC ARBOSE-LOADED MALTOSE BINDING PROTEIN OF SALMONELLA TYP HIMURIUM. SALMONELLA ENTERICA SUBSP. ENTERICA SEROVAR TYPHIMURIUM ACARBOSE ABC TRANSPORTER MALTOSE/MALTODEXTRIN-BINDING PROTEIN SALMONELLA TYPHIMURIUM PERIPLASM SUGAR TRANSPORT TRANSPORT TRANSPORT PROTEIN
Ref.: CRYSTAL STRUCTURES OF THE SOLUTE RECEPTOR GACH OF STREPTOMYCES GLAUCESCENS IN COMPLEX WITH ACARBOSE AND AN ACARBOSE HOMOLOG: COMPARISON WITH THE ACARBOSE-LOADED MALTOSE-BINDING PROTEIN OF SALMONELLA TYPHIMURIUM. J.MOL.BIOL. V. 397
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACR A:371;
Valid;
none;
Kd = 248 uM
645.605 C25 H43 N O18 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3JYR 1.75 Å NON-ENZYME: BINDING CRYSTAL STRUCTURES OF THE GACH RECEPTOR OF STREPTOMYCES GLAUCESCENS GLA.O IN THE UNLIGANDED FORM AND IN COMPLEX W ITH ACARBOSE AND AN ACARBOSE HOMOLOG. COMPARISON WITH AC ARBOSE-LOADED MALTOSE BINDING PROTEIN OF SALMONELLA TYP HIMURIUM. SALMONELLA ENTERICA SUBSP. ENTERICA SEROVAR TYPHIMURIUM ACARBOSE ABC TRANSPORTER MALTOSE/MALTODEXTRIN-BINDING PROTEIN SALMONELLA TYPHIMURIUM PERIPLASM SUGAR TRANSPORT TRANSPORT TRANSPORT PROTEIN
Ref.: CRYSTAL STRUCTURES OF THE SOLUTE RECEPTOR GACH OF STREPTOMYCES GLAUCESCENS IN COMPLEX WITH ACARBOSE AND AN ACARBOSE HOMOLOG: COMPARISON WITH THE ACARBOSE-LOADED MALTOSE-BINDING PROTEIN OF SALMONELLA TYPHIMURIUM. J.MOL.BIOL. V. 397
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 3JYR Kd = 248 uM ACR C25 H43 N O18 C[C@@H]1[C....
70% Homology Family (87)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 3VD8 - MTT C24 H42 O21 C([C@@H]1[....
2 3JYR Kd = 248 uM ACR C25 H43 N O18 C[C@@H]1[C....
3 4IFP - MAL C12 H22 O11 C([C@@H]1[....
4 3SET - MAL C12 H22 O11 C([C@@H]1[....
5 3SEY - MAL C12 H22 O11 C([C@@H]1[....
6 5B3Y - MAL C12 H22 O11 C([C@@H]1[....
7 1JW5 - GLC GLC n/a n/a
8 3Q29 - MAL C12 H22 O11 C([C@@H]1[....
9 1FQC - GLO GLC GLC n/a n/a
10 1ANF Ki = 3.5 uM GLC GLC n/a n/a
11 3MBP Ki = 0.16 uM GLC GLC GLC n/a n/a
12 1DMB Kd = 1.8 uM BCD C42 H70 O35 C([C@@H]1[....
13 1FQB - SOR GLC GLC n/a n/a
14 3SEU - MAL C12 H22 O11 C([C@@H]1[....
15 5B3X - MAL C12 H22 O11 C([C@@H]1[....
16 3G7W - MLR C18 H32 O16 C([C@@H]1[....
17 3Q26 - MAL C12 H22 O11 C([C@@H]1[....
18 4MBP Ki = 2.3 uM GLC GLC GLC GLC n/a n/a
19 1FQD - GLO GLC GLC GLC n/a n/a
20 3Q25 - MAL C12 H22 O11 C([C@@H]1[....
21 4JBZ - MAL C12 H22 O11 C([C@@H]1[....
22 3SER - MAL C12 H22 O11 C([C@@H]1[....
23 1LAX Kd = 2 uM GLC GLC n/a n/a
24 3SES - MAL C12 H22 O11 C([C@@H]1[....
25 1MDP - MAL C12 H22 O11 C([C@@H]1[....
26 1MDQ - MAL C12 H22 O11 C([C@@H]1[....
27 3SEX - MAL C12 H22 O11 C([C@@H]1[....
28 1JVX - MAL C12 H22 O11 C([C@@H]1[....
29 5B3Z - MAL C12 H22 O11 C([C@@H]1[....
30 1NL5 Kd = 6 nM MAL C12 H22 O11 C([C@@H]1[....
31 3G7V - MAL C12 H22 O11 C([C@@H]1[....
32 3RUM - MAL C12 H22 O11 C([C@@H]1[....
33 1JVY - MAL C12 H22 O11 C([C@@H]1[....
34 3Q28 - MAL C12 H22 O11 C([C@@H]1[....
35 3SEW - MAL C12 H22 O11 C([C@@H]1[....
36 3LBS - MAL C12 H22 O11 C([C@@H]1[....
37 1EZ9 Kd = 8 uM GLO GLC GLC GLC n/a n/a
38 3Q27 - MAL C12 H22 O11 C([C@@H]1[....
39 5BMY - MAL C12 H22 O11 C([C@@H]1[....
40 1FQA - SOR GLC GLC GLC n/a n/a
41 1MPD - MAL C12 H22 O11 C([C@@H]1[....
42 4RG5 - MAL C12 H22 O11 C([C@@H]1[....
43 3HPI Kd = 6.6 uM SUC C12 H22 O11 C([C@@H]1[....
44 5B3W - MAL C12 H22 O11 C([C@@H]1[....
45 2VGQ - MTT C24 H42 O21 C([C@@H]1[....
46 5IHJ - MLR C18 H32 O16 C([C@@H]1[....
47 5CFV - MAL C12 H22 O11 C([C@@H]1[....
48 5II5 - MAL C12 H22 O11 C([C@@H]1[....
49 5II4 - MAL C12 H22 O11 C([C@@H]1[....
50 5IQZ - MAL C12 H22 O11 C([C@@H]1[....
51 4WMT - 865 C37 H36 N6 O4 Cc1ccnc(c1....
52 4WGI - MAL C12 H22 O11 C([C@@H]1[....
53 4WMX Kd = 14.1 uM 3R7 C15 H13 N O4 S C=Cc1ccc(c....
54 4WMV ic50 = 93 uM 3R4 C9 H4 Cl F O2 S c1cc2c(cc1....
55 4WMW - MAL C12 H22 O11 C([C@@H]1[....
56 4WMS - MAL C12 H22 O11 C([C@@H]1[....
57 5LOF Kd = 0.19 nM 70R C39 H37 Cl F4 N6 O6 S Cc1c(ccc(c....
58 4WMU Kd = 0.18 uM 19H C20 H19 Cl2 N O3 Cc1cc(cc(c....
59 5OSQ - MAL C12 H22 O11 C([C@@H]1[....
60 3D4G - MAL C12 H22 O11 C([C@@H]1[....
61 4WTH - MAL C12 H22 O11 C([C@@H]1[....
62 4YS9 - MAL C12 H22 O11 C([C@@H]1[....
63 4TSM - MTT C24 H42 O21 C([C@@H]1[....
64 4MY2 - MAL C12 H22 O11 C([C@@H]1[....
65 4KYC - MAL C12 H22 O11 C([C@@H]1[....
66 1HSJ - GLC GLC n/a n/a
67 5HZ7 - MLR C18 H32 O16 C([C@@H]1[....
68 3H4Z - GLC GLC n/a n/a
69 5WPZ - MAL C12 H22 O11 C([C@@H]1[....
70 5WQ6 - MAL C12 H22 O11 C([C@@H]1[....
71 5H7Q - MAL C12 H22 O11 C([C@@H]1[....
72 3OAI - MAL C12 H22 O11 C([C@@H]1[....
73 5TTD - MLR C18 H32 O16 C([C@@H]1[....
74 4KYD - MAL C12 H22 O11 C([C@@H]1[....
75 5JST - MAL C12 H22 O11 C([C@@H]1[....
76 2XZ3 - MAL C12 H22 O11 C([C@@H]1[....
77 3N94 - MAL C12 H22 O11 C([C@@H]1[....
78 4XZS - GLC GLC n/a n/a
79 5H7N - MTT C24 H42 O21 C([C@@H]1[....
80 4PE2 - MAL MAL n/a n/a
81 4IKM - MAL C12 H22 O11 C([C@@H]1[....
82 1Y4C - GLC GLC n/a n/a
83 5C7R - MLR C18 H32 O16 C([C@@H]1[....
84 5DFM - MAL C12 H22 O11 C([C@@H]1[....
85 4IRL - MTT C24 H42 O21 C([C@@H]1[....
86 1MG1 - MAL C12 H22 O11 C([C@@H]1[....
87 5AZ7 - MAL C12 H22 O11 C([C@@H]1[....
50% Homology Family (99)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 3VD8 - MTT C24 H42 O21 C([C@@H]1[....
2 3JYR Kd = 248 uM ACR C25 H43 N O18 C[C@@H]1[C....
3 4IFP - MAL C12 H22 O11 C([C@@H]1[....
4 5I04 - MAL C12 H22 O11 C([C@@H]1[....
5 3SET - MAL C12 H22 O11 C([C@@H]1[....
6 3SEY - MAL C12 H22 O11 C([C@@H]1[....
7 5B3Y - MAL C12 H22 O11 C([C@@H]1[....
8 1JW5 - GLC GLC n/a n/a
9 3Q29 - MAL C12 H22 O11 C([C@@H]1[....
10 1FQC - GLO GLC GLC n/a n/a
11 1ANF Ki = 3.5 uM GLC GLC n/a n/a
12 3MBP Ki = 0.16 uM GLC GLC GLC n/a n/a
13 1DMB Kd = 1.8 uM BCD C42 H70 O35 C([C@@H]1[....
14 1FQB - SOR GLC GLC n/a n/a
15 3SEU - MAL C12 H22 O11 C([C@@H]1[....
16 5B3X - MAL C12 H22 O11 C([C@@H]1[....
17 3G7W - MLR C18 H32 O16 C([C@@H]1[....
18 3Q26 - MAL C12 H22 O11 C([C@@H]1[....
19 4MBP Ki = 2.3 uM GLC GLC GLC GLC n/a n/a
20 1FQD - GLO GLC GLC GLC n/a n/a
21 3Q25 - MAL C12 H22 O11 C([C@@H]1[....
22 4JBZ - MAL C12 H22 O11 C([C@@H]1[....
23 3SER - MAL C12 H22 O11 C([C@@H]1[....
24 1LAX Kd = 2 uM GLC GLC n/a n/a
25 3SES - MAL C12 H22 O11 C([C@@H]1[....
26 1MDP - MAL C12 H22 O11 C([C@@H]1[....
27 1MDQ - MAL C12 H22 O11 C([C@@H]1[....
28 3SEX - MAL C12 H22 O11 C([C@@H]1[....
29 1JVX - MAL C12 H22 O11 C([C@@H]1[....
30 5B3Z - MAL C12 H22 O11 C([C@@H]1[....
31 1NL5 Kd = 6 nM MAL C12 H22 O11 C([C@@H]1[....
32 3G7V - MAL C12 H22 O11 C([C@@H]1[....
33 3RUM - MAL C12 H22 O11 C([C@@H]1[....
34 1JVY - MAL C12 H22 O11 C([C@@H]1[....
35 3Q28 - MAL C12 H22 O11 C([C@@H]1[....
36 3SEW - MAL C12 H22 O11 C([C@@H]1[....
37 3LBS - MAL C12 H22 O11 C([C@@H]1[....
38 1EZ9 Kd = 8 uM GLO GLC GLC GLC n/a n/a
39 3Q27 - MAL C12 H22 O11 C([C@@H]1[....
40 5BMY - MAL C12 H22 O11 C([C@@H]1[....
41 1FQA - SOR GLC GLC GLC n/a n/a
42 1MPD - MAL C12 H22 O11 C([C@@H]1[....
43 4RG5 - MAL C12 H22 O11 C([C@@H]1[....
44 3HPI Kd = 6.6 uM SUC C12 H22 O11 C([C@@H]1[....
45 5B3W - MAL C12 H22 O11 C([C@@H]1[....
46 2VGQ - MTT C24 H42 O21 C([C@@H]1[....
47 5IHJ - MLR C18 H32 O16 C([C@@H]1[....
48 5CFV - MAL C12 H22 O11 C([C@@H]1[....
49 5II5 - MAL C12 H22 O11 C([C@@H]1[....
50 5II4 - MAL C12 H22 O11 C([C@@H]1[....
51 5IQZ - MAL C12 H22 O11 C([C@@H]1[....
52 4WMT - 865 C37 H36 N6 O4 Cc1ccnc(c1....
53 4WGI - MAL C12 H22 O11 C([C@@H]1[....
54 4WMX Kd = 14.1 uM 3R7 C15 H13 N O4 S C=Cc1ccc(c....
55 4WMV ic50 = 93 uM 3R4 C9 H4 Cl F O2 S c1cc2c(cc1....
56 4WMW - MAL C12 H22 O11 C([C@@H]1[....
57 4WMS - MAL C12 H22 O11 C([C@@H]1[....
58 5LOF Kd = 0.19 nM 70R C39 H37 Cl F4 N6 O6 S Cc1c(ccc(c....
59 4WMU Kd = 0.18 uM 19H C20 H19 Cl2 N O3 Cc1cc(cc(c....
60 5OSQ - MAL C12 H22 O11 C([C@@H]1[....
61 3D4G - MAL C12 H22 O11 C([C@@H]1[....
62 4WVH - MAL C12 H22 O11 C([C@@H]1[....
63 4WVG - MAL C12 H22 O11 C([C@@H]1[....
64 4WTH - MAL C12 H22 O11 C([C@@H]1[....
65 4YS9 - MAL C12 H22 O11 C([C@@H]1[....
66 4TSM - MTT C24 H42 O21 C([C@@H]1[....
67 4MY2 - MAL C12 H22 O11 C([C@@H]1[....
68 4KYC - MAL C12 H22 O11 C([C@@H]1[....
69 1HSJ - GLC GLC n/a n/a
70 5HZ7 - MLR C18 H32 O16 C([C@@H]1[....
71 1URD - MLR C18 H32 O16 C([C@@H]1[....
72 1URS - MLR C18 H32 O16 C([C@@H]1[....
73 1URG Kd = 1.5 uM MAL C12 H22 O11 C([C@@H]1[....
74 3H4Z - GLC GLC n/a n/a
75 5WPZ - MAL C12 H22 O11 C([C@@H]1[....
76 5WQ6 - MAL C12 H22 O11 C([C@@H]1[....
77 5H7Q - MAL C12 H22 O11 C([C@@H]1[....
78 3DM0 - GLC GLC n/a n/a
79 3OAI - MAL C12 H22 O11 C([C@@H]1[....
80 5TTD - MLR C18 H32 O16 C([C@@H]1[....
81 4KYD - MAL C12 H22 O11 C([C@@H]1[....
82 5JST - MAL C12 H22 O11 C([C@@H]1[....
83 2XZ3 - MAL C12 H22 O11 C([C@@H]1[....
84 3N94 - MAL C12 H22 O11 C([C@@H]1[....
85 4QVH - FLC C6 H5 O7 C(C(=O)[O-....
86 4XZS - GLC GLC n/a n/a
87 5H7N - MTT C24 H42 O21 C([C@@H]1[....
88 4PE2 - MAL MAL n/a n/a
89 3O3U - MLR C18 H32 O16 C([C@@H]1[....
90 4IKM - MAL C12 H22 O11 C([C@@H]1[....
91 1Y4C - GLC GLC n/a n/a
92 5T05 - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
93 5T0A - GNS BDP GNS IDS GNS BDP NPO n/a n/a
94 5T03 - GNS BDP GNS BDP GNS BDP NPO n/a n/a
95 5C7R - MLR C18 H32 O16 C([C@@H]1[....
96 5DFM - MAL C12 H22 O11 C([C@@H]1[....
97 4IRL - MTT C24 H42 O21 C([C@@H]1[....
98 1MG1 - MAL C12 H22 O11 C([C@@H]1[....
99 5AZ7 - MAL C12 H22 O11 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACR; Similar ligands found: 118
No: Ligand ECFP6 Tc MDL keys Tc
1 QPS 1 1
2 ACR 1 1
3 3SA 0.931507 1
4 7SA 0.879518 0.957447
5 IAB 0.744444 1
6 AAO 0.730337 1
7 ARE 0.730337 1
8 ACG 0.722222 0.956522
9 ABC 0.639175 0.956522
10 ABD 0.595506 0.854167
11 ACR GLC 0.593407 0.956522
12 ACR GLC GLC GLC GLC 0.593407 0.956522
13 6SA 0.586538 1
14 QV4 0.578947 1
15 TXT 0.571429 0.87234
16 GAC 0.571429 0.87234
17 HSD G6D GLC HSD G6D GLC BGC 0.534653 0.916667
18 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.534653 0.916667
19 ACI G6D GLC ACI G6D GLC GLC 0.534653 0.916667
20 HSD G6D GLC HSD G6D GLC GLC 0.534653 0.916667
21 BGC GLC DAF GLC GLC GLC DAF 0.495413 0.897959
22 HMC AGL GLC 0.484211 0.93617
23 MLR 0.481013 0.733333
24 MAN MAN BMA BMA BMA BMA 0.481013 0.733333
25 MAN BMA BMA 0.481013 0.733333
26 BGC BGC BGC BGC BGC BGC 0.481013 0.733333
27 CTR 0.481013 0.733333
28 MAN BMA BMA BMA BMA 0.481013 0.733333
29 CE6 0.481013 0.733333
30 GLC GLC GLC GLC GLC 0.481013 0.733333
31 GLC BGC BGC BGC BGC BGC 0.481013 0.733333
32 CE8 0.481013 0.733333
33 CE5 0.481013 0.733333
34 DXI 0.481013 0.733333
35 GLA GAL GLC 0.481013 0.733333
36 BMA BMA BMA 0.481013 0.733333
37 BGC BGC BGC GLC 0.481013 0.733333
38 CTT 0.481013 0.733333
39 BGC GLC GLC GLC 0.481013 0.733333
40 GLC GAL GAL 0.481013 0.733333
41 BMA BMA BMA BMA BMA 0.481013 0.733333
42 MT7 0.481013 0.733333
43 B4G 0.481013 0.733333
44 BGC GLC GLC GLC GLC GLC GLC 0.481013 0.733333
45 GLC BGC BGC BGC BGC 0.481013 0.733333
46 BGC GLC GLC GLC GLC 0.481013 0.733333
47 BMA MAN BMA 0.481013 0.733333
48 BMA BMA BMA BMA BMA BMA 0.481013 0.733333
49 GLC GLC BGC 0.481013 0.733333
50 BGC GLC GLC 0.481013 0.733333
51 CEX 0.481013 0.733333
52 GAL GAL GAL 0.481013 0.733333
53 GLC BGC BGC 0.481013 0.733333
54 GLC BGC GLC 0.481013 0.733333
55 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.481013 0.733333
56 GLC GLC BGC GLC GLC GLC GLC 0.481013 0.733333
57 GLC GLC GLC GLC GLC GLC GLC GLC 0.481013 0.733333
58 CT3 0.481013 0.733333
59 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.481013 0.733333
60 GLC GLC GLC GLC GLC GLC GLC 0.481013 0.733333
61 CEY 0.481013 0.733333
62 MTT 0.481013 0.733333
63 ACR GLC GLC GLC 0.480769 0.956522
64 GLC GLC AGL HMC GLC 0.480769 0.956522
65 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.480769 0.895833
66 GLC GLC DAF BGC 0.480769 0.956522
67 GLC GLC ACI G6D GLC GLC 0.480769 0.956522
68 NGA GAL BGC 0.461538 0.836735
69 BMA BMA BMA BMA BMA BMA MAN 0.457831 0.717391
70 MAN BMA BMA BMA BMA BMA 0.457831 0.717391
71 AGL GLC HMC AGL GLC BGC 0.449541 0.895833
72 BGC BGC BGC BGC 0.448276 0.733333
73 BGC BGC BGC BGC BGC BGC BGC BGC 0.448276 0.733333
74 GLC AGL GLC HMC 0.447619 0.93617
75 GLC ACI GLD GAL 0.442308 0.956522
76 GLC ACI G6D GLC 0.442308 0.956522
77 GLC GLC GLC G6D ADH GLC 0.435185 0.897959
78 NGA GLA GAL BGC 0.434343 0.836735
79 LBT 0.43038 0.733333
80 BGC GLC 0.43038 0.733333
81 N9S 0.43038 0.733333
82 LAT 0.43038 0.733333
83 BGC GAL 0.43038 0.733333
84 GLC BGC 0.43038 0.733333
85 BGC BMA 0.43038 0.733333
86 MAB 0.43038 0.733333
87 GLA GAL 0.43038 0.733333
88 BMA BMA 0.43038 0.733333
89 GLC GAL 0.43038 0.733333
90 CBK 0.43038 0.733333
91 BMA GAL 0.43038 0.733333
92 GAL BGC 0.43038 0.733333
93 MAL MAL 0.43038 0.717391
94 MAL 0.43038 0.733333
95 GLA GLA 0.43038 0.733333
96 B2G 0.43038 0.733333
97 CBI 0.43038 0.733333
98 GAL GLC 0.43038 0.733333
99 ACI GLD GLC GAL 0.43 0.851064
100 DAF BGC GLC 0.43 0.851064
101 DAF GLC GLC 0.43 0.851064
102 BMA BMA GLA BMA BMA 0.423913 0.733333
103 BGC GAL FUC 0.422222 0.755556
104 GLC GAL FUC 0.422222 0.755556
105 FUC GAL GLC 0.422222 0.755556
106 LAT FUC 0.422222 0.755556
107 FUC LAT 0.422222 0.755556
108 GAL NGA GLA BGC GAL 0.415842 0.836735
109 GLC GLC G6D ACI GLC GLC GLC 0.415094 0.851064
110 GLC GLC GLC BGC 0.413043 0.733333
111 GLA GAL GAL 0.402299 0.733333
112 GLA GAL BGC 0.402299 0.733333
113 ACI GLD GLC ACI G6D BGC 0.401869 0.816327
114 ACI G6D GLC ACI G6D BGC 0.401869 0.816327
115 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.401869 0.816327
116 DAF GLC DAF GLC GLC 0.401869 0.816327
117 AC1 GLC AC1 BGC 0.401869 0.816327
118 BGC GLC AC1 GLC GLC GLC AC1 0.401869 0.816327
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3JYR; Ligand: ACR; Similar sites found: 1
This union binding pocket(no: 1) in the query (biounit: 3jyr.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4UAC ACR 0.000905 0.44262 30.5556
Feedback