Receptor
PDB id Resolution Class Description Source Keywords
4HK8 1.15 Å EC: 3.2.1.8 CRYSTAL STRUCTURES OF MUTANT ENDO- -1,4-XYLANASE II COMPLEXE SUBSTRATE (1.15 A) AND PRODUCTS (1.6 A) TRICHODERMA REESEI XYLANASE II XYLOHEXAOSE XYLOTRIOSE INDUCED FIT MECHANISMOXOCARBENIUM ION PALM-HAND MOTIF HYDROLASE
Ref.: X-RAY CRYSTALLOGRAPHIC STUDIES OF FAMILY 11 XYLANAS MICHAELIS AND PRODUCT COMPLEXES: IMPLICATIONS FOR T CATALYTIC MECHANISM. ACTA CRYSTALLOGR.,SECT.D V. 70 11 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
XYP XYP XYP XYP XYP XYP A:201;
Valid;
none;
submit data
810.705 n/a O(C1C...
GOL A:209;
A:211;
A:208;
A:207;
A:210;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
CIT A:212;
Invalid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HK8 1.15 Å EC: 3.2.1.8 CRYSTAL STRUCTURES OF MUTANT ENDO- -1,4-XYLANASE II COMPLEXE SUBSTRATE (1.15 A) AND PRODUCTS (1.6 A) TRICHODERMA REESEI XYLANASE II XYLOHEXAOSE XYLOTRIOSE INDUCED FIT MECHANISMOXOCARBENIUM ION PALM-HAND MOTIF HYDROLASE
Ref.: X-RAY CRYSTALLOGRAPHIC STUDIES OF FAMILY 11 XYLANAS MICHAELIS AND PRODUCT COMPLEXES: IMPLICATIONS FOR T CATALYTIC MECHANISM. ACTA CRYSTALLOGR.,SECT.D V. 70 11 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 3LGR - PDC C7 H5 N O4 c1cc(nc(c1....
2 4HK9 - XYP XYP XYP n/a n/a
3 4HK8 - XYP XYP XYP XYP XYP XYP n/a n/a
4 4HKW - XYP XYP TRS n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 3LGR - PDC C7 H5 N O4 c1cc(nc(c1....
2 4HK9 - XYP XYP XYP n/a n/a
3 4HK8 - XYP XYP XYP XYP XYP XYP n/a n/a
4 4HKW - XYP XYP TRS n/a n/a
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3LGR - PDC C7 H5 N O4 c1cc(nc(c1....
2 4HK9 - XYP XYP XYP n/a n/a
3 4HK8 - XYP XYP XYP XYP XYP XYP n/a n/a
4 4HKW - XYP XYP TRS n/a n/a
5 2VGD - XYP XYP n/a n/a
6 1BCX - XYP XYP n/a n/a
7 5TZO Kd = 5.9 uM 7V7 C22 H28 N2 O CCC(=O)N(c....
8 2QZ3 - XYP XYP XYP n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XYP XYP XYP 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 : 4HK8; Ligand: XYP XYP XYP XYP 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: 4hk8.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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