scPDB - 4a7y entry

Protein Data Bank Entry:

PDB ID : 4a7y

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2011-11-15

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Aldos-2-ulose dehydratase
ID:	AUD_PHACH
AC:	P84193
Organism:	Phanerochaete chrysosporium
Reign:	Eukaryota
TaxID:	5306
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	28.751
Number of residues:	22
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.013	563.625

% Hydrophobic	% Polar
44.91	55.09
According to VolSite

Ligand :

HET Code:	NHF
Formula:	C6H10O5
Molecular weight:	162.141 g/mol
DrugBank ID:	-
Buried Surface Area:	62.28 %
Polar Surface area:	86.99 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	1
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
8.23545	-23.6435	17.1822

Binding mode :

What is Poseview ?

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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
C6	CH2	TRP- 619	3.86	0	Hydrophobic	false
C5	CZ2	TRP- 619	4.35	0	Hydrophobic	false
C4	CE2	TRP- 619	3.99	0	Hydrophobic	false
O4	O	ALA- 627	3.4	122.71	H-Bond (Ligand Donor)	false
C4	CB	ALA- 627	4.42	0	Hydrophobic	false
O3	NE2	HIS- 641	3.21	164.04	H-Bond (Ligand Donor)	false
O3	NE1	TRP- 726	3.22	158.47	H-Bond (Protein Donor)	false
C3	CZ2	TRP- 726	4.37	0	Hydrophobic	false