Receptor
PDB id Resolution Class Description Source Keywords
4D5P 1.89 Å EC: 3.2.1.91 HYPOCREA JECORINA CELLOBIOHYDROLASE CEL7A E217Q SOAKED WITH XYLOPENTAOSE. TRICHODERMA REESEI QM9414 HYDROLASE GLYCOSIDE HYDROLASE CELLOBIOHYDROLASE CELLULASEINHIBITION XYLOOLIGOSACCHARIDES
Ref.: STRUCTURAL INSIGHTS INTO THE INHIBITION OF CELLOBIO CEL7A BY XYLOOLIGOSACCHARIDES. FEBS J. V. 282 2167 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO A:435;
A:436;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.933 Co [Co+2...
XYP XYP XYP XYP B:1;
Valid;
none;
submit data
530.476 n/a O(C1C...
NAG A:437;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
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 (14)
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 XYP XYP XYP 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 6GRN - F9B C16 H21 N O4 c1ccc2c(c1....
11 4D5P - XYP XYP XYP XYP n/a n/a
12 6CEL - BGC BGC BGC BGC BGC n/a n/a
13 4C4C - BGC BGC BGC BGC BGC BGC BGC BGC BGC n/a n/a
14 7CEL - BGC BGC BGC BGC BGC BGC n/a n/a
70% Homology Family (21)
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 4D5V - XYP XYP XYP XYP 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 6GRN - F9B C16 H21 N O4 c1ccc2c(c1....
11 4D5P - XYP XYP XYP XYP n/a n/a
12 6CEL - BGC BGC BGC BGC BGC n/a n/a
13 4C4C - BGC BGC BGC BGC BGC BGC BGC BGC BGC n/a n/a
14 7CEL - BGC BGC BGC BGC BGC BGC n/a n/a
15 4ZZU - SGC BGC n/a n/a
16 4ZZT - SGC SGC BGC n/a n/a
17 4ZZW Ki = 50 uM BGC BGC n/a n/a
18 4V20 - SHG BGC n/a n/a
19 1Z3V Kd = 77 uM BGC GAL n/a n/a
20 1H46 Ki = 270 uM RNP C16 H19 N O2 CC(C)N=C[C....
21 1Z3T Kd = 115 uM BGC BGC n/a n/a
50% Homology Family (23)
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 XYP XYP XYP 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 6GRN - F9B C16 H21 N O4 c1ccc2c(c1....
11 4D5P - XYP XYP XYP XYP n/a n/a
12 6CEL - BGC BGC BGC BGC BGC n/a n/a
13 4C4C - BGC BGC BGC BGC BGC BGC BGC BGC BGC n/a n/a
14 7CEL - BGC BGC BGC BGC BGC BGC n/a n/a
15 4ZZU - SGC BGC n/a n/a
16 4ZZT - SGC SGC BGC n/a n/a
17 4ZZW Ki = 50 uM BGC BGC n/a n/a
18 4V20 - SHG BGC n/a n/a
19 1Z3W - IDC C14 H22 N2 O9 c1cn2c(n1)....
20 1Z3V Kd = 77 uM BGC GAL n/a n/a
21 1H46 Ki = 270 uM RNP C16 H19 N O2 CC(C)N=C[C....
22 1Z3T Kd = 115 uM BGC BGC n/a n/a
23 4IPM - SGC BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: XYP XYP XYP XYP; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 XYP XYP XYP XYP 1 1
2 XYP XYP 0.840909 0.970588
3 XYP XYP XYP XYP XYP XYP XYP 0.622642 0.941176
4 XYP XYP XYP XYP XYP 0.622642 0.941176
5 XYP XYP XYP XYP XYP XYP 0.622642 0.941176
6 XYP XYP XYP 0.540984 0.914286
7 XYP TRS XYP 0.492063 0.717391
8 XYS XYS XYS 0.491525 0.970588
9 XYS AZI XYS 0.483333 0.627451
10 XYP XIF 0.473684 0.702128
11 XYS AHR XYP XYP XYP 0.458333 0.842105
12 XYP XDN 0.448276 0.75
13 XYP XYP XYP AHR XYP 0.428571 0.842105
14 XYP GCU 0.421875 0.944444
Similar Ligands (3D)
Ligand no: 1; Ligand: XYP XYP XYP XYP; Similar ligands found: 5
No: Ligand Similarity coefficient
1 XYS XYS XYS XYS 0.9766
2 XYS XYP XYP XYP 0.9721
3 BGC BGC BGC BGC 0.8602
4 GS1 SGC BGC SGC 0.8593
5 GLC BGC BGC BGC 0.8547
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DY4; Ligand: SNP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1dy4.bio1) has 58 residues
No: Leader PDB Ligand Sequence Similarity
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