scPDB - 5cxx entry

Protein Data Bank Entry:

PDB ID : 5cxx

Resolution :1.550 Å

Experimental Method : X-ray

Deposition Date : 2015-07-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Fae1A
ID:	F2YCB6_9FUNG
AC:	F2YCB6
Organism:	Anaeromyces mucronatus
Reign:	Eukaryota
TaxID:	994854
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	21.681
Number of residues:	26
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.917	249.750

% Hydrophobic	% Polar
60.81	39.19
According to VolSite

Ligand :

HET Code:	FER
Formula:	C10H9O4
Molecular weight:	193.176 g/mol
DrugBank ID:	DB07767
Buried Surface Area:	80.62 %
Polar Surface area:	69.59 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	1
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
103.967	14.5115	17.7059

Binding mode :

What is Poseview ?

2D View
3D View

Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
O1	N	LEU- 65	2.73	171.82	H-Bond (Protein Donor)	false
C1	CD2	LEU- 65	4.18	0	Hydrophobic	false
C10	CE2	TYR- 119	3.39	0	Hydrophobic	false
C2	SD	MET- 157	4.02	0	Hydrophobic	false
C10	SD	MET- 157	3.69	0	Hydrophobic	false
O1	N	MET- 157	2.76	157.18	H-Bond (Protein Donor)	false
C2	CB	ALA- 182	3.65	0	Hydrophobic	false
C4	CG	PRO- 183	3.45	0	Hydrophobic	false
O4	OD1	ASP- 190	3.27	135.08	H-Bond (Ligand Donor)	false
O4	OD2	ASP- 190	2.66	136.55	H-Bond (Ligand Donor)	false
C5	CB	PHE- 192	3.8	0	Hydrophobic	false
O4	OG	SER- 193	3.43	126.17	H-Bond (Protein Donor)	false
C6	CG1	VAL- 224	3.87	0	Hydrophobic	false