Receptor
PDB id Resolution Class Description Source Keywords
2W5F 1.9 Å EC: 3.2.1.8 HIGH RESOLUTION CRYSTALLOGRAPHIC STRUCTURE OF THE CLOSTRIDIU THERMOCELLUM N-TERMINAL ENDO-1,4-BETA-D-XYLANASE 10B (XYN101 - GH10 MODULES COMPLEXED WITH XYLOHEXAOSE CLOSTRIDIUM THERMOCELLUM CELLULOSOME GLYCOSIDASE XYLAN DEGRADATION HYDROLASE
Ref.: PUTTING AN N-TERMINAL END TO THE CLOSTRIDIUM THERMO XYLANASE XYN10B STORY: CRYSTAL STRUCTURE OF THE CBM MODULES COMPLEXED WITH XYLOHEXAOSE. J.STRUCT.BIOL. V. 172 353 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1553;
A:1555;
A:1556;
A:1557;
B:1552;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
ACT CD A:1552;
A:1554;
B:1553;
B:1554;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
n/a n/a
CD A:1559;
A:1561;
A:1562;
A:1563;
A:1564;
A:1565;
B:1556;
B:1558;
B:1559;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
112.411 Cd [Cd+2...
XYP XYP XYP C:1;
D:1;
 Valid;
Valid;
 none;
none;
 submit data
412.344 n/a O=C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2W5F 1.9 Å EC: 3.2.1.8 HIGH RESOLUTION CRYSTALLOGRAPHIC STRUCTURE OF THE CLOSTRIDIU THERMOCELLUM N-TERMINAL ENDO-1,4-BETA-D-XYLANASE 10B (XYN101 - GH10 MODULES COMPLEXED WITH XYLOHEXAOSE CLOSTRIDIUM THERMOCELLUM CELLULOSOME GLYCOSIDASE XYLAN DEGRADATION HYDROLASE
Ref.: PUTTING AN N-TERMINAL END TO THE CLOSTRIDIUM THERMO XYLANASE XYN10B STORY: CRYSTAL STRUCTURE OF THE CBM MODULES COMPLEXED WITH XYLOHEXAOSE. J.STRUCT.BIOL. V. 172 353 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 2W5F - XYP XYP XYP n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 2W5F - XYP XYP XYP n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 2W5F - XYP XYP XYP n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: XYP XYP XYP; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 XYP XYP XYP 1 1
2 XYP XYP XYP XYP XYP XYP XYP 0.559322 0.969697
3 XYP XYP XYP XYP XYP XYP 0.559322 0.969697
4 XYP XYP XYP XYP XYP 0.559322 0.969697
5 XYP XYP XYP XYP 0.540984 0.914286
6 XYP TRS XYP 0.470588 0.695652
7 XYS AZI XYS 0.461538 0.64
8 XYS XYS XYS 0.446154 0.941176
9 XYS NPO XYS 0.445946 0.603774
10 XYS AHR XYP XYP XYP 0.441558 0.864865
11 XYS GLC GLC 0.426667 0.914286
12 XIL 0.426471 0.702128
13 XDL XYP 0.426471 0.702128
14 XYP XYP 0.42623 0.885714
15 XYP XYP XYP AHR XYP 0.414634 0.864865
Similar Ligands (3D)
Ligand no: 1; Ligand: XYP XYP XYP; Similar ligands found: 17
No: Ligand Similarity coefficient
1 XYS XYP XYP 0.9664
2 XYP XYP AHR 0.9188
3 XYS XYP AHR 0.9027
4 Z4U TWY TWY 0.9006
5 C19 0.8959
6 B8O 0.8883
7 BGC BGC BGC 0.8869
8 GLC BGC BGC 0.8853
9 GCS GCS GCS 0.8773
10 WTI 0.8728
11 DLK 0.8699
12 38O 0.8678
13 2YO 0.8673
14 SQO 0.8667
15 CR9 0.8658
16 2YM 0.8629
17 MKP 0.8525
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2W5F; Ligand: XYP XYP XYP; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 2w5f.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4PMZ XYP XYP 31.6832
2 1FH8 XYP XIF 49.359
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