Receptor
PDB id Resolution Class Description Source Keywords
4XUR 1.67 Å EC: 3.2.1.8 STRUCTURE OF THE CBM22-2 XYLAN-BINDING DOMAIN FROM PAENIBACI BARCINONENSIS XYN10C IN COMPLEX WITH XYLOTETRAOSE PAENIBACILLUS BARCINONENSIS BINDING SITE CARBOHYDRATES ENZYME STABILITY SUBSTRATE SPEENDO-1 4-BETA-XYLANASE XYLAN-BINDING DOMAIN THERMOPHILICTHERMOSTABILIZING DOMAINS XYLOTETRAOSE SUGAR BINDING PROT
Ref.: EXPLORING MULTIMODULARITY IN PLANT CELL WALL DECONS STRUCTURAL AND FUNCTIONAL ANALYSIS OF XYN10C CONTAI CBM22-1-CBM22-2 TANDEM. J.BIOL.CHEM. V. 290 17116 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1005;
B:1004;
C:1005;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
40.078 Ca [Ca+2...
XYP XYP XYP XYP D:1;
F:1;
 Valid;
Valid;
 none;
none;
 Ka = 1600 M^-1
530.476 n/a O(C1C...
XYP XYP XYP E:1;
 Valid;
 Atoms found LESS than expected: % Diff = 0.036;
 submit data
412.344 n/a O=C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XUR 1.67 Å EC: 3.2.1.8 STRUCTURE OF THE CBM22-2 XYLAN-BINDING DOMAIN FROM PAENIBACI BARCINONENSIS XYN10C IN COMPLEX WITH XYLOTETRAOSE PAENIBACILLUS BARCINONENSIS BINDING SITE CARBOHYDRATES ENZYME STABILITY SUBSTRATE SPEENDO-1 4-BETA-XYLANASE XYLAN-BINDING DOMAIN THERMOPHILICTHERMOSTABILIZING DOMAINS XYLOTETRAOSE SUGAR BINDING PROT
Ref.: EXPLORING MULTIMODULARITY IN PLANT CELL WALL DECONS STRUCTURAL AND FUNCTIONAL ANALYSIS OF XYN10C CONTAI CBM22-1-CBM22-2 TANDEM. J.BIOL.CHEM. V. 290 17116 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 4XUR Ka = 1600 M^-1 XYP XYP XYP XYP n/a n/a
2 4XUQ - XYP XYP XYP n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 4XUR Ka = 1600 M^-1 XYP XYP XYP XYP n/a n/a
2 4XUQ - XYP XYP XYP n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 4XUR Ka = 1600 M^-1 XYP XYP XYP XYP n/a n/a
2 4XUQ - XYP XYP XYP 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
Ligand no: 2; 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 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
Ligand no: 2; 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 : 4XUR; Ligand: XYP XYP XYP XYP; 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: 4xur.bio3) has 7 residues
No: Leader PDB Ligand Sequence Similarity
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