Receptor
PDB id Resolution Class Description Source Keywords
3WUG 1.88 Å EC: 3.2.1.8 THE MUTANT CRYSTAL STRUCTURE OF B-1,4-XYLANASE (XYNAS9_V43P/ XYLOBIOSE FROM STREPTOMYCES SP. 9 STREPTOMYCES SP. BETA-14-XYLANASE THERMOZYME PROTEIN ENGINEERING PROTEIN HYDROLASE
Ref.: STRUCTURAL PERSPECTIVES OF AN ENGINEERED BETA-1,4-X WITH ENHANCED THERMOSTABILITY. J.BIOTECHNOL. V.189C 175 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
XYP A:401;
A:402;
A:403;
A:404;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
150.13 C5 H10 O5 C1[C@...
ZN A:408;
A:409;
A:410;
A:411;
A:407;
A:405;
A:406;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WUG 1.88 Å EC: 3.2.1.8 THE MUTANT CRYSTAL STRUCTURE OF B-1,4-XYLANASE (XYNAS9_V43P/ XYLOBIOSE FROM STREPTOMYCES SP. 9 STREPTOMYCES SP. BETA-14-XYLANASE THERMOZYME PROTEIN ENGINEERING PROTEIN HYDROLASE
Ref.: STRUCTURAL PERSPECTIVES OF AN ENGINEERED BETA-1,4-X WITH ENHANCED THERMOSTABILITY. J.BIOTECHNOL. V.189C 175 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 3WUE - XYP C5 H10 O5 C1[C@H]([C....
2 3WUG - XYP C5 H10 O5 C1[C@H]([C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 3WUE - XYP C5 H10 O5 C1[C@H]([C....
2 3WUG - XYP C5 H10 O5 C1[C@H]([C....
50% Homology Family (52)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1V0M - XDN XYP n/a n/a
2 1V0N - XIF XYP n/a n/a
3 1V0K Ki = 50 uM XYP XDN n/a n/a
4 1V0L Ki = 480 nM XIF XYP n/a n/a
5 1OD8 - XDL XYP n/a n/a
6 3W25 - XYP XYP n/a n/a
7 3W27 - XYP XYS n/a n/a
8 3W26 - XYP XYP XYP n/a n/a
9 3W29 - XYP XYP XYP XYS n/a n/a
10 3W28 - XYP XYP XYS n/a n/a
11 1B30 - XYP XYP XYP n/a n/a
12 1B3V - XYS C5 H10 O5 C1[C@H]([C....
13 1B3Y - XYS C5 H10 O5 C1[C@H]([C....
14 1B3X - XYP XYP XYP n/a n/a
15 1B3Z - XYP XYP XYP n/a n/a
16 1ISY - BGC C6 H12 O6 C([C@@H]1[....
17 1V6W - XYP C5 H10 O5 C1[C@H]([C....
18 1ISX - XYP XYP n/a n/a
19 1ISZ - GAL C6 H12 O6 C([C@@H]1[....
20 1V6U - XYP C5 H10 O5 C1[C@H]([C....
21 1V6X - XYP C5 H10 O5 C1[C@H]([C....
22 1V6V - XYP AHR XYP XYP n/a n/a
23 2D24 - XYS XYS n/a n/a
24 2D23 - XYS XYS AZI n/a n/a
25 1IT0 - LAT C12 H22 O11 C([C@@H]1[....
26 1ISW - XYP XYP n/a n/a
27 2D20 - NPO C6 H5 N O3 c1cc(ccc1[....
28 1ISV - XYP C5 H10 O5 C1[C@H]([C....
29 4BS0 Ki = 2 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
30 3EMZ - HXH C19 H21 N O4 c1ccc(cc1)....
31 3WUE - XYP C5 H10 O5 C1[C@H]([C....
32 3WUG - XYP C5 H10 O5 C1[C@H]([C....
33 1FH7 Ki = 5.8 uM XYP XDN n/a n/a
34 1FHD Ki = 0.15 uM XYP XIM n/a n/a
35 1FH8 Ki = 0.13 uM XYP XIF n/a n/a
36 1J01 Ki = 0.34 uM XIL C10 H17 N O7 C1CNC(=O)[....
37 1FH9 Ki = 0.37 uM XYP LOX n/a n/a
38 5D4Y - BXP C10 H18 O9 C1[C@H]([C....
39 2FGL - XYS XYS n/a n/a
40 3NJ3 - XYP XYP n/a n/a
41 1VBR - XYS XYP n/a n/a
42 2BNJ - XYP XYP AHR FER n/a n/a
43 1GOR - XYP XYS n/a n/a
44 3NYD - 3NY C6 H4 N4 O2 c1cc2c(cc1....
45 1GOQ - XYP XYP n/a n/a
46 1UR2 - XYP XYP XYP n/a n/a
47 2CNC - XYS XYP AHR n/a n/a
48 1UR1 - XYS XYP AHR n/a n/a
49 1UQZ - XYP XYP XYP GCV n/a n/a
50 3RDK - GCV XYP XYP XYS n/a n/a
51 1R87 - XYP XYP n/a n/a
52 1HIZ - GLC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XYP; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 XYP 1 1
2 0MK 1 1
3 RIP 1 1
4 LXC 1 1
5 ARA 1 1
6 ARB 1 1
7 XYS 1 1
8 HSY 1 1
9 BXP 0.414634 0.84375
10 XYP XYP 0.414634 0.84375
11 XYS XYP 0.414634 0.84375
12 XYS XYS 0.414634 0.84375
13 XYP XYS 0.414634 0.84375
14 FU4 0.4 0.896552
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WUG; Ligand: XYP; Similar sites found: 4
This union binding pocket(no: 1) in the query (biounit: 3wug.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5M12 7D0 0.002682 0.40244 2.8754
2 1DE6 RNS 0.003978 0.40016 4.69484
3 5T9C G3P 0.0003362 0.40044 4.85075
4 4PMZ BXP 0.00000000002258 0.64394 39.604
Pocket No.: 2; Query (leader) PDB : 3WUG; Ligand: XYP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3wug.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3WUG; Ligand: XYP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3wug.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3WUG; Ligand: XYP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3wug.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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