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(C1O...
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 (7)
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 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 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 : 4HK8; Ligand: XYP XYP XYP XYP XYP XYP; Similar sites found: 28
This union binding pocket(no: 1) in the query (biounit: 4hk8.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5U98 1KX 0.002049 0.4401 1.5873
2 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.001948 0.43529 2.6455
3 1UU6 BGC BGC BGC BGC 0.004264 0.40981 2.6455
4 3OG9 MLT 0.01396 0.42161 3.1746
5 5L2J 70E 0.02209 0.41133 3.7037
6 4YHG CT3 0.009642 0.40988 3.7037
7 4MNS 2AX 0.01821 0.40424 4.40252
8 2FTB OLA 0.005387 0.41614 5.6
9 5AIG VPR 0.01732 0.40536 5.6
10 1MFD GLA MMA ABE 0.008765 0.41182 6.34921
11 3IT7 TLA 0.009516 0.42917 7.14286
12 1JIF CU BLM 0.006974 0.40232 7.37705
13 4FFG LBS 0.005308 0.43907 7.40741
14 2NLR BGC BGC G2F SHG 0.0132 0.40348 7.93651
15 5ML3 DL3 0.005991 0.41639 8.05369
16 3STK PLM 0.0114 0.40087 8.33333
17 5MZI FAD 0.02234 0.40738 10.0529
18 5MZI FYK 0.02306 0.40738 10.0529
19 2ZFZ ARG 0.0497 0.4083 10.1266
20 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.008617 0.40839 10.2041
21 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 0.01445 0.40166 10.582
22 4JD3 PLM 0.01604 0.40423 12.1693
23 4JD3 COA 0.01534 0.40423 12.1693
24 4M8D 23J 0.02893 0.40215 12.1693
25 3AMN CBI 0.005964 0.40371 17.4603
26 3AMN CBK 0.005964 0.40371 17.4603
27 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.007026 0.40544 18.5841
28 5BXV MGP 0.0178 0.40914 20.4545
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