Receptor
PDB id Resolution Class Description Source Keywords
5A6M 1.17 Å NON-ENZYME: BINDING DETERMINING THE SPECIFICITIES OF THE CATALYTIC SITE FROM THE RESOLUTION STRUCTURE OF THE THERMOSTABLE GLUCURONOXYLAN END4 -XYLANASE, CTXYN30A, FROM CLOSTRIDIUM THERMOCELLUM WITH A XY LOTETRAOSE BOUND RUMINICLOSTRIDIUM THERMOCELLUM HYDROLASE
Ref.: CONSERVATION IN THE MECHANISM OF GLUCURONOXYLAN HYD REVEALED BY THE STRUCTURE OF GLUCURONOXYLAN XYLANO-(CTXYN30A) FROM CLOSTRIDIUM THERMOCELLUM ACTA CRYSTALLOGR.,SECT.D V. 72 1162 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
XYP XYP XYS A:1392;
Valid;
none;
submit data
414.36 n/a O(C1C...
PO4 A:1391;
A:1390;
A:1389;
A:1387;
A:1388;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
PEG A:1398;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
XYP XYP A:1395;
Valid;
none;
submit data
164.157 n/a O(C)C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5A6M 1.17 Å NON-ENZYME: BINDING DETERMINING THE SPECIFICITIES OF THE CATALYTIC SITE FROM THE RESOLUTION STRUCTURE OF THE THERMOSTABLE GLUCURONOXYLAN END4 -XYLANASE, CTXYN30A, FROM CLOSTRIDIUM THERMOCELLUM WITH A XY LOTETRAOSE BOUND RUMINICLOSTRIDIUM THERMOCELLUM HYDROLASE
Ref.: CONSERVATION IN THE MECHANISM OF GLUCURONOXYLAN HYD REVEALED BY THE STRUCTURE OF GLUCURONOXYLAN XYLANO-(CTXYN30A) FROM CLOSTRIDIUM THERMOCELLUM ACTA CRYSTALLOGR.,SECT.D V. 72 1162 2016
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 5A6L - XYP XYP n/a n/a
2 4UQA - HIS C6 H10 N3 O2 c1c([nH+]c....
3 5A6M - XYP XYP n/a n/a
4 4UQC - GLC C6 H12 O6 C([C@@H]1[....
5 4CKQ - MLA C3 H4 O4 C(C(=O)O)C....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 5A6L - XYP XYP n/a n/a
2 4UQA - HIS C6 H10 N3 O2 c1c([nH+]c....
3 5A6M - XYP XYP n/a n/a
4 4UQC - GLC C6 H12 O6 C([C@@H]1[....
5 4CKQ - MLA C3 H4 O4 C(C(=O)O)C....
6 3KL3 - DHI C6 H10 N3 O2 c1c([nH+]c....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 5A6L - XYP XYP n/a n/a
2 4UQA - HIS C6 H10 N3 O2 c1c([nH+]c....
3 5A6M - XYP XYP n/a n/a
4 4UQC - GLC C6 H12 O6 C([C@@H]1[....
5 4CKQ - MLA C3 H4 O4 C(C(=O)O)C....
6 3KL3 - DHI C6 H10 N3 O2 c1c([nH+]c....
7 2Y24 - XYP XYP GCV XYP n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XYP XYP XYS; Similar ligands found: 38
No: Ligand ECFP6 Tc MDL keys Tc
1 XYS XYS XYS XYS 1 1
2 XYP XYP XYP XYP 1 1
3 XYP XYP XYS 1 1
4 XYS XYS XYS XYS XYS 1 1
5 XYP XYP XYP XYP XYP XYP 1 1
6 XYP XYP XYP XYP XYP XYP XYP 1 1
7 XYS XYP XYP 1 1
8 XYP XYP XYP 1 1
9 XYP XYP XYP XYS 1 1
10 XYP XYS XYP 1 1
11 XYP XYP XYP XYP XYP 1 1
12 BXP 0.904762 1
13 XYS XYP 0.904762 1
14 XYP XYS 0.904762 1
15 XYS XYS XYS 0.791667 0.969697
16 XYP XYP XYP AHR 0.590909 0.888889
17 XYS XYP AHR XYP 0.590909 0.888889
18 XYP AHR XYP XYP 0.590909 0.888889
19 AHR XYP XYP XYP 0.575758 0.888889
20 AHR XYS XYP XYP XYP 0.560606 0.888889
21 XYS XYS 0.511111 0.939394
22 XYP XYP TRS 0.508197 0.711111
23 XYP XYP GCV XYP 0.506494 0.888889
24 XYS XYS AZI 0.5 0.653061
25 XYP XYP XYP GCV 0.493506 0.888889
26 GCV XYP XYP XYS 0.493506 0.888889
27 GCV XYP XYP XYP 0.493506 0.888889
28 AHR XYP XYP 0.484848 0.888889
29 XYP XYP AHR 0.484848 0.888889
30 XYS XYP AHR 0.484848 0.888889
31 AHR XYS XYS 0.484848 0.888889
32 XYS XYS NPO 0.455882 0.615385
33 XYP XDN 0.438596 0.704545
34 XIF XYP 0.438596 0.659574
35 XYP XIF 0.438596 0.659574
36 XDN XYP 0.438596 0.704545
37 GCV XYP XYP 0.415584 0.888889
38 GLC GLC XYP 0.405797 0.911765
Ligand no: 2; Ligand: XYP XYP; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 ARW 1 1
2 XYP XYP 1 1
3 X1P 0.461538 0.651163
4 XS2 0.44 0.842105
5 XLM 0.431373 0.837838
6 XYP XYS 0.422222 0.828571
7 XYS XYP 0.422222 0.828571
8 BXP 0.422222 0.828571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5A6M; Ligand: XYP XYP XYS; 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: 5a6m.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5A6M; Ligand: 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: 2) in the query (biounit: 5a6m.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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