Receptor
PDB id Resolution Class Description Source Keywords
1R87 1.67 Å EC: 3.2.1.8 CRYSTAL STRUCTURE OF THE EXTRACELLULAR XYLANASE FROM GEOBACI STEAROTHERMOPHILUS T-6 (XT6, MONOCLINIC FORM): THE COMPLEX E NZYME WITH XYLOPENTAOSE AT 1.67A RESOLUTION GEOBACILLUS STEAROTHERMOPHILUS HYDROLASE
Ref.: MAPPING GLYCOSIDE HYDROLASE SUBSTRATE SUBSITES BY I TITRATION CALORIMETRY. PROC.NATL.ACAD.SCI.USA V. 101 11275 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:701;
A:702;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
SO4 A:801;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
XYP XYP A:448;
Valid;
none;
submit data
164.157 n/a O(C)C...
XYP XYP XYP A:450;
Valid;
none;
submit data
414.36 n/a O(C1C...
ZN A:901;
A:902;
A:903;
A:904;
A:905;
A:906;
A:907;
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
1R87 1.67 Å EC: 3.2.1.8 CRYSTAL STRUCTURE OF THE EXTRACELLULAR XYLANASE FROM GEOBACI STEAROTHERMOPHILUS T-6 (XT6, MONOCLINIC FORM): THE COMPLEX E NZYME WITH XYLOPENTAOSE AT 1.67A RESOLUTION GEOBACILLUS STEAROTHERMOPHILUS HYDROLASE
Ref.: MAPPING GLYCOSIDE HYDROLASE SUBSTRATE SUBSITES BY I TITRATION CALORIMETRY. PROC.NATL.ACAD.SCI.USA V. 101 11275 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 1R87 - XYP XYP n/a n/a
2 1HIZ - GLC C6 H12 O6 C([C@@H]1[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 2FGL - XYS XYS n/a n/a
2 1R87 - XYP XYP n/a n/a
3 1HIZ - GLC C6 H12 O6 C([C@@H]1[....
50% Homology Family (53)
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 1UQY - XYP XYP XYP XYP n/a n/a
47 1UR1 - XYS XYP AHR n/a n/a
48 1UQZ - XYP XYP XYP GCV n/a n/a
49 3RDK - GCV XYP XYP XYS n/a n/a
50 5OFK - XYP XYP XYP XYP XYP XYP XYP n/a n/a
51 5OFL Ka = 17500 M^-1 BGC BGC BGC BGC BGC BGC n/a n/a
52 1R87 - XYP XYP n/a n/a
53 1HIZ - GLC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; 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
Ligand no: 2; Ligand: XYP XYP XYP; 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1R87; 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: 1) in the query (biounit: 1r87.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1R87; Ligand: XYP XYP XYP; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 1r87.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4PMZ BXP 42.5743
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