Receptor
PDB id Resolution Class Description Source Keywords
1DY4 1.9 Å EC: 3.2.1.91 CBH1 IN COMPLEX WITH S-PROPRANOLOL TRICHODERMA REESEI HYDROLASE(O-GLYCOSYL) HYDROLASE CELLULOSE DEAGRADATION CHSEPARATION GLYCOSIDASE GLYCOPROTEIN
Ref.: STRUCTURAL BASIS FOR ENANTIOMER BINDING AND SEPARAT COMMON BETA-BLOCKER: CRYSTAL STRUCTURE OF CELLOBIOH CEL7A WITH BOUND (S)-PROPRANOLOL AT 1.9 A RESOLUTIO J.MOL.BIOL. V. 305 79 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO A:470;
A:471;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.933 Co [Co+2...
NAG A:435;
A:436;
Part of Protein;
Part of Protein;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
SNP A:437;
Valid;
none;
Ki = 44 uM
259.343 C16 H21 N O2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DY4 1.9 Å EC: 3.2.1.91 CBH1 IN COMPLEX WITH S-PROPRANOLOL TRICHODERMA REESEI HYDROLASE(O-GLYCOSYL) HYDROLASE CELLULOSE DEAGRADATION CHSEPARATION GLYCOSIDASE GLYCOPROTEIN
Ref.: STRUCTURAL BASIS FOR ENANTIOMER BINDING AND SEPARAT COMMON BETA-BLOCKER: CRYSTAL STRUCTURE OF CELLOBIOH CEL7A WITH BOUND (S)-PROPRANOLOL AT 1.9 A RESOLUTIO J.MOL.BIOL. V. 305 79 2001
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1DY4 Ki = 44 uM SNP C16 H21 N O2 CC(C)NC[C@....
2 5CEL - BGC BGC BGC BGC n/a n/a
3 4D5J - XYP XYP XYP n/a n/a
4 4D5Q - XYP XYP n/a n/a
5 4D5V - XYP XLS n/a n/a
6 4D5I - XYP XYP XYP n/a n/a
7 4D5O - XYP XYP XYP XYP n/a n/a
8 4C4D - BGC BGC n/a n/a
9 3CEL - BGC BGC n/a n/a
10 4D5P - XYP XYP XYP XYP n/a n/a
11 6CEL - BGC BGC BGC BGC BGC n/a n/a
12 4C4C - BGC BGC BGC BGC BGC BGC BGC BGC BGC n/a n/a
13 7CEL - BGC BGC BGC BGC BGC BGC n/a n/a
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1DY4 Ki = 44 uM SNP C16 H21 N O2 CC(C)NC[C@....
2 5CEL - BGC BGC BGC BGC n/a n/a
3 4D5J - XYP XYP XYP n/a n/a
4 4D5Q - XYP XYP n/a n/a
5 4V20 - U63 C12 H21 F O10 C([C@@H]1[....
6 1Z3W - IDC C14 H22 N2 O9 c1cn2c(n1)....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1DY4 Ki = 44 uM SNP C16 H21 N O2 CC(C)NC[C@....
2 5CEL - BGC BGC BGC BGC n/a n/a
3 4D5J - XYP XYP XYP n/a n/a
4 4D5Q - XYP XYP n/a n/a
5 4D5V - XYP XLS n/a n/a
6 4D5I - XYP XYP XYP n/a n/a
7 4D5O - XYP XYP XYP XYP n/a n/a
8 4C4D - BGC BGC n/a n/a
9 3CEL - BGC BGC n/a n/a
10 4D5P - XYP XYP XYP XYP n/a n/a
11 6CEL - BGC BGC BGC BGC BGC n/a n/a
12 4C4C - BGC BGC BGC BGC BGC BGC BGC BGC BGC n/a n/a
13 7CEL - BGC BGC BGC BGC BGC BGC n/a n/a
14 4ZZU - SGC BGC n/a n/a
15 4ZZT - SGC SGC BGC n/a n/a
16 4ZZW Ki = 50 uM CBI C12 H22 O11 C([C@@H]1[....
17 4V20 - U63 C12 H21 F O10 C([C@@H]1[....
18 1Z3W - IDC C14 H22 N2 O9 c1cn2c(n1)....
19 1Z3V Kd = 77 uM LAT C12 H22 O11 C([C@@H]1[....
20 1H46 Kd = 270 uM RNP C16 H19 N O2 CC(C)N=C[C....
21 1Z3T Kd = 115 uM CBI C12 H22 O11 C([C@@H]1[....
22 4IPM - TCB C12 H22 O10 S C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SNP; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 SNP 1 1
2 RNP 0.539683 0.75
3 CAU 0.472222 0.844444
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DY4; Ligand: SNP; Similar sites found: 36
This union binding pocket(no: 1) in the query (biounit: 1dy4.bio1) has 58 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.03788 0.40479 None
2 5SWI BMA 0.01417 0.4232 1.38249
3 2UXR ICT 0.04682 0.42231 1.99005
4 5A61 3PO 0.03564 0.41813 2.07373
5 3OBT SLB 0.04957 0.41738 2.07373
6 3B00 16A 0.00246 0.48469 2.20588
7 5L9B AKG 0.04554 0.41923 2.77778
8 4U0W 16G 0.009213 0.43838 2.84553
9 2ZHL NAG GAL GAL NAG 0.007714 0.45358 3.37838
10 3FW3 GLC 0.00214 0.48313 3.38346
11 4JLZ UTP 0.0223 0.42195 3.55191
12 3WDX BGC BGC GLC 0.002145 0.46224 3.69128
13 3WDX BGC BGC BGC 0.009709 0.43393 3.69128
14 3OYW TDG 0.03803 0.42754 3.73134
15 1UR4 B2G 0.03265 0.40031 3.7594
16 3T50 FMN 0.02159 0.41688 3.90625
17 3WG3 A2G GAL NAG FUC 0.02582 0.43681 3.93258
18 5C79 PBU 0.04732 0.42197 4
19 4H6B 10X 0.0361 0.41782 4.10256
20 4WVW SLT 0.04718 0.41793 4.16667
21 5E89 TD2 0.013 0.43425 4.31655
22 4MPO AMP 0.04177 0.41129 4.57516
23 3QRC SCR 0.01124 0.42248 5.09554
24 3RGA LSB 0.006277 0.45037 5.30035
25 2GC0 PAN 0.02168 0.41977 5.31915
26 4FFG 0U8 0.04902 0.40216 5.52995
27 5C3R AKG 0.03844 0.40722 6.12245
28 5C3R HMU 0.03844 0.40722 6.12245
29 1SDW IYT 0.02255 0.42878 6.6879
30 1N5S ADL 0.0134 0.43358 8.03571
31 1EPB REA 0.04662 0.40576 8.53659
32 4FE2 ASP 0.01044 0.44244 12.549
33 1UPR 4IP 0.01292 0.44921 14.6341
34 3MYZ TFX 0.0282 0.44045 15
35 5T7I LAT NAG GAL 0.01979 0.44351 16.129
36 2CBT TH2 0.02935 0.43401 16.9643
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