Receptor
PDB id Resolution Class Description Source Keywords
1UQZ 1.55 Å EC: 3.2.1.8 XYLANASE XYN10B MUTANT (E262S) FROM CELLVIBRIO MIXTUS IN COMPLEX WITH 4-O-METHYL GLUCURONIC ACID CELLVIBRIO MIXTUS HYDROLASE FAMILY 10 XYLANASE GLYCOSIDE HYDROLASE HEMICELLULOSE XYLAN DEGRADATION
Ref.: THE MECHANISMS BY WHICH FAMILY 10 GLYCOSIDE HYDROLASES BIND DECORATED SUBSTRATES J.BIOL.CHEM. V. 279 9597 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1381;
Invalid;
none;
submit data
35.453 Cl [Cl-]
MG A:1382;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
XYP XYP XYP GCV A:1374;
Valid;
none;
submit data
603.503 n/a O=C([...
XYS XYP XYP A:1378;
Valid;
none;
submit data
414.36 n/a O(C1O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UR1 1.43 Å EC: 3.2.1.8 XYLANASE XYN10B MUTANT (E262S) FROM CELLVIBRIO MIXTUS IN COMPLEX WITH ARABINOFURANOSE ALPHA-1,3 LINKED TO XYLOBIOSE CELLVIBRIO MIXTUS HYDROLASE FAMILY 10 XYLANASE GLYCOSIDE HYDROLASE HEMICELLULOSE XYLAN DEGRADATION
Ref.: THE MECHANISMS BY WHICH FAMILY 10 GLYCOSIDE HYDROLASES BIND DECORATED SUBSTRATES J.BIOL.CHEM. V. 279 9597 2004
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 1UR2 - XYP XYP XYP n/a n/a
2 2CNC - XYS XYP AHR n/a n/a
3 1UQY - XYP XYP XYP XYP n/a n/a
4 1UR1 - XYS XYP AHR n/a n/a
5 1UQZ - XYP XYP XYP GCV n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 1UR2 - XYP XYP XYP n/a n/a
2 2CNC - XYS XYP AHR n/a n/a
3 1UQY - XYP XYP XYP XYP n/a n/a
4 1UR1 - XYS XYP AHR n/a n/a
5 1UQZ - XYP XYP XYP GCV n/a n/a
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 XYP XYP GCV; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 GCV XYP XYP XYS 1 1
2 GCV XYP XYP XYP 1 1
3 XYP XYP XYP GCV 1 1
4 GCV XYP XYP 0.917808 1
5 XYP XYP GCV XYP 0.792683 1
6 AHR XYP XYP XYP 0.626506 0.8
7 AHR XYS XYS 0.554217 0.8
8 XYS XYS XYS XYS 0.493506 0.888889
9 XYS XYS XYS XYS XYS 0.493506 0.888889
10 XYP XYP XYP XYP XYP 0.493506 0.888889
11 XYP XYP XYS 0.493506 0.888889
12 XYP XYP XYP XYS 0.493506 0.888889
13 XYP XYS XYP 0.493506 0.888889
14 XYP XYP XYP XYP 0.493506 0.888889
15 XYP XYP XYP 0.493506 0.888889
16 XYP XYP XYP XYP XYP XYP 0.493506 0.888889
17 XYS XYP XYP 0.493506 0.888889
18 XYP XYP 0.441558 0.888889
19 XYS XYP 0.441558 0.888889
20 XYP XYS 0.441558 0.888889
21 XYS XYS 0.441558 0.888889
22 BXP 0.441558 0.888889
23 XYS XYP AHR XYP 0.431579 0.8
24 XYP AHR XYP XYP 0.431579 0.8
25 XYP XYP XYP AHR 0.431579 0.8
26 AHR XYS XYP XYP XYP 0.425532 0.8
27 XYS XYS XYS 0.409639 0.864865
Ligand no: 2; Ligand: XYS XYP XYP; Similar ligands found: 38
No: Ligand ECFP6 Tc MDL keys Tc
1 XYP XYP XYS 1 1
2 XYS XYS XYS XYS 1 1
3 XYS XYP XYP 1 1
4 XYP XYP XYP XYS 1 1
5 XYP XYP XYP XYP XYP 1 1
6 XYP XYP XYP XYP 1 1
7 XYP XYP XYP 1 1
8 XYP XYP XYP XYP XYP XYP 1 1
9 XYS XYS XYS XYS XYS 1 1
10 XYP XYS XYP 1 1
11 XYS XYS 0.904762 1
12 XYS XYP 0.904762 1
13 XYP XYS 0.904762 1
14 BXP 0.904762 1
15 XYP XYP 0.904762 1
16 XYS XYS XYS 0.791667 0.969697
17 XYS XYP AHR XYP 0.590909 0.888889
18 XYP XYP XYP AHR 0.590909 0.888889
19 XYP AHR XYP XYP 0.590909 0.888889
20 AHR XYP XYP XYP 0.575758 0.888889
21 AHR XYS XYP XYP XYP 0.560606 0.888889
22 XYP XYP GCV XYP 0.506494 0.888889
23 XYS XYS AZI 0.5 0.653061
24 XYP XYP TRS 0.5 0.744186
25 GCV XYP XYP XYS 0.493506 0.888889
26 XYP XYP XYP GCV 0.493506 0.888889
27 GCV XYP XYP XYP 0.493506 0.888889
28 AHR XYP XYP 0.484848 0.888889
29 AHR XYS XYS 0.484848 0.888889
30 XYP XYP AHR 0.484848 0.888889
31 XYS XYP AHR 0.484848 0.888889
32 XYS XYS NPO 0.455882 0.615385
33 XDN XYP 0.438596 0.756098
34 XYP XDN 0.438596 0.756098
35 XYP XIF 0.431034 0.704545
36 XIF XYP 0.431034 0.704545
37 GCV XYP XYP 0.415584 0.888889
38 GLC GLC XYP 0.405797 0.911765
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UR1; Ligand: XYS XYP AHR; Similar sites found: 7
This union binding pocket(no: 1) in the query (biounit: 1ur1.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5GNX BGC 0.02611 0.4108 2.6455
2 5HSS 650 0.006045 0.43725 2.96496
3 4U5I BXP 0.009841 0.42513 3.43915
4 3OGV PTQ 0.01628 0.40024 3.7037
5 4CQB MLI 0.012 0.42595 4.7619
6 5M12 7D0 0.003306 0.44098 6.61376
7 4PMZ BXP 0.00000000003689 0.53547 38.9439
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