Receptor
PDB id Resolution Class Description Source Keywords
3WN1 2 Å EC: 3.2.1.55 CRYSTAL STRUCTURE OF STREPTOMYCES COELICOLOR ALPHA-L- ARABINOFURANOSIDASE IN COMPLEX WITH XYLOTRIOSE STREPTOMYCES COELICOLOR FIVE-BLADED BETA-PROPELLER GLYCOSIDE HYDROLASE HYDROLASE
Ref.: CRYSTAL STRUCTURE AND CHARACTERIZATION OF THE GLYCO HYDROLASE FAMILY 62 ALPHA-L-ARABINOFURANOSIDASE FRO STREPTOMYCES COELICOLOR J.BIOL.CHEM. V. 289 7962 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:501;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
CIT A:508;
A:507;
 Invalid;
Invalid;
 none;
none;
 submit data
192.124 C6 H8 O7 C(C(=...
CL A:502;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
XYP XYP XYP B:1;
 Valid;
 none;
 submit data
412.344 n/a O=C1C...
TRS A:503;
 Invalid;
 none;
 submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WN0 1.9 Å EC: 3.2.1.55 CRYSTAL STRUCTURE OF STREPTOMYCES COELICOLOR ALPHA-L- ARABINOFURANOSIDASE IN COMPLEX WITH L-ARABINOSE STREPTOMYCES COELICOLOR FIVE-BLADED BETA-PROPELLER GLYCOSIDE HYDROLASE HYDROLASE
Ref.: CRYSTAL STRUCTURE AND CHARACTERIZATION OF THE GLYCO HYDROLASE FAMILY 62 ALPHA-L-ARABINOFURANOSIDASE FRO STREPTOMYCES COELICOLOR J.BIOL.CHEM. V. 289 7962 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3WN2 - XYP XYP XYP XYP XYP n/a n/a
2 3WN1 - XYP XYP XYP n/a n/a
3 3WN0 - FUB C5 H10 O5 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 13 families.
1 3WN2 - XYP XYP XYP XYP XYP n/a n/a
2 3WN1 - XYP XYP XYP n/a n/a
3 3WN0 - FUB C5 H10 O5 C([C@H]1[C....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 6F1J Kd = 24 uM EDG C5 H11 N O3 C1[C@@H]([....
2 3WN2 - XYP XYP XYP XYP XYP n/a n/a
3 3WN1 - XYP XYP XYP n/a n/a
4 3WN0 - FUB C5 H10 O5 C([C@H]1[C....
5 4O8P - XYP XYP XYP XYP n/a n/a
6 4O8O - AHR C5 H10 O5 C([C@H]1[C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: XYP XYP XYP; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 XYP XYP XYP 1 1
2 XYP XYP XYP XYP XYP XYP XYP 0.559322 0.969697
3 XYP XYP XYP XYP XYP XYP 0.559322 0.969697
4 XYP XYP XYP XYP XYP 0.559322 0.969697
5 XYP XYP XYP XYP 0.540984 0.914286
6 XYP TRS XYP 0.470588 0.695652
7 XYS AZI XYS 0.461538 0.64
8 XYS XYS XYS 0.446154 0.941176
9 XYS NPO XYS 0.445946 0.603774
10 XYS AHR XYP XYP XYP 0.441558 0.864865
11 XYS GLC GLC 0.426667 0.914286
12 XIL 0.426471 0.702128
13 XDL XYP 0.426471 0.702128
14 XYP XYP 0.42623 0.885714
15 XYP XYP XYP AHR XYP 0.414634 0.864865
Similar Ligands (3D)
Ligand no: 1; Ligand: XYP XYP XYP; Similar ligands found: 17
No: Ligand Similarity coefficient
1 XYS XYP XYP 0.9664
2 XYP XYP AHR 0.9188
3 XYS XYP AHR 0.9027
4 Z4U TWY TWY 0.9006
5 C19 0.8959
6 B8O 0.8883
7 BGC BGC BGC 0.8869
8 GLC BGC BGC 0.8853
9 GCS GCS GCS 0.8773
10 WTI 0.8728
11 DLK 0.8699
12 38O 0.8678
13 2YO 0.8673
14 SQO 0.8667
15 CR9 0.8658
16 2YM 0.8629
17 MKP 0.8525
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WN0; Ligand: FUB; 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: 3wn0.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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