Receptor
PDB id Resolution Class Description Source Keywords
5A6L 1.8 Å NON-ENZYME: BINDING HIGH RESOLUTION STRUCTURE OF THE THERMOSTABLE GLUCURONOXYLAN BETA-1, 4-XYLANASE, CTXYN30A, FROM CLOSTRIDIUM THERMOCELLUMX YLOBIOSE UNITS BOUND CLOSTRIDIUM THERMOCELLUM HYDROLASE PROTEIN
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
PO4 A:1391;
A:1390;
A:1394;
A:1389;
A:1387;
A:1392;
A:1388;
A:1393;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
PEG A:1399;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
XYP XYP A:1395;
A:1397;
Valid;
Valid;
none;
none;
submit data
282.245 n/a O(C1O...
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 473 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 355 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 272 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; Similar ligands found: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 XYP XYP 1 1
2 XYS XYS 1 1
3 XYS XYP 1 1
4 BXP 1 1
5 XYP XYS 1 1
6 XYP XYP XYP XYP XYP XYP 0.904762 1
7 XYS XYP XYP 0.904762 1
8 XYP XYP XYP XYS 0.904762 1
9 XYS XYS XYS XYS 0.904762 1
10 XYS XYS XYS XYS XYS 0.904762 1
11 XYP XYP XYP XYP 0.904762 1
12 XYP XYS XYP 0.904762 1
13 XYP XYP XYS 0.904762 1
14 XYP XYP XYP 0.904762 1
15 XYP XYP XYP XYP XYP 0.904762 1
16 XYS XYS XYS 0.708333 0.969697
17 XYS XYP AHR XYP 0.603175 0.888889
18 XYP XYP XYP AHR 0.603175 0.888889
19 XYP AHR XYP XYP 0.603175 0.888889
20 XYS XYS AZI 0.537037 0.653061
21 XYP XYP AHR 0.516129 0.888889
22 AHR XYP XYP 0.516129 0.888889
23 XYS XYP AHR 0.516129 0.888889
24 AHR XYS XYS 0.516129 0.888889
25 AHR XYP XYP XYP 0.515152 0.888889
26 XYP XYP GCV XYP 0.513514 0.888889
27 AHR XYS XYP XYP XYP 0.5 0.888889
28 XYP XYP TRS 0.483333 0.744186
29 XYP XDN 0.471698 0.756098
30 XDN XYP 0.471698 0.756098
31 XIF XYP 0.462963 0.704545
32 XYP XIF 0.462963 0.704545
33 GCV XYP XYP XYS 0.441558 0.888889
34 GCV XYP XYP XYP 0.441558 0.888889
35 XYP XYP XYP GCV 0.441558 0.888889
36 XYS XYS NPO 0.439394 0.615385
37 GCV XYP XYP 0.438356 0.888889
38 ARW 0.422222 0.828571
39 XIL 0.416667 0.680851
40 XYP LOX 0.416667 0.603774
41 XDL XYP 0.416667 0.680851
42 XYP 0.414634 0.84375
43 HSY 0.414634 0.84375
44 ARB 0.414634 0.84375
45 ARA 0.414634 0.84375
46 0MK 0.414634 0.84375
47 LXC 0.414634 0.84375
48 XYS 0.414634 0.84375
49 RIP 0.414634 0.84375
50 GLC GLC XYP 0.409091 0.911765
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: 12
This union binding pocket(no: 1) in the query (biounit: 5a6m.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1V08 NTZ 0.004559 0.4176 2.93399
2 2E9L BGC 0.007077 0.43459 3.42298
3 2E9L OLA 0.008036 0.43185 3.42298
4 2E9L PLM 0.007648 0.43185 3.42298
5 4JIE BMA 0.01303 0.41046 4.64548
6 3PTQ NFG 0.006343 0.40898 4.88998
7 2CET PGI 0.01772 0.40049 5.62347
8 3AI0 PNW 0.008381 0.40133 8.31296
9 3GNP SOG 0.003701 0.41735 9.04645
10 4UFH GIF 0.003954 0.40443 17.6039
11 2NSX IFM 0.001144 0.44524 30.3178
12 5NGL NOJ BGC 0.003541 0.43215 39.8533
Pocket No.: 2; Query (leader) PDB : 5A6M; Ligand: XYP XYP; Similar sites found: 15
This union binding pocket(no: 2) in the query (biounit: 5a6m.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1V08 NTZ 0.003687 0.42617 2.93399
2 2E9L BGC 0.005587 0.44381 3.42298
3 2E9L OLA 0.008256 0.43523 3.42298
4 2E9L PLM 0.007867 0.43523 3.42298
5 2BVD ISX 0.01576 0.40505 4.24028
6 4JIE BMA 0.01184 0.41046 4.64548
7 3PTQ NFG 0.006427 0.4128 4.88998
8 4M0F 1YK 0.02709 0.40271 5.37897
9 2CET PGI 0.01586 0.40641 5.62347
10 3F5K CE5 0.02056 0.40501 6.11247
11 3AI0 PNW 0.006807 0.40133 8.31296
12 3GNP SOG 0.002842 0.41735 9.04645
13 4UFH GIF 0.00352 0.41423 17.6039
14 2NSX IFM 0.001275 0.44053 30.3178
15 5NGL NOJ BGC 0.003388 0.43068 39.8533
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