scPDB - 4hnc entry

Protein Data Bank Entry:

PDB ID : 4hnc

Resolution :1.890 Å

Experimental Method : X-ray

Deposition Date : 2012-10-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Mandelate racemase
ID:	MANR_PSEPU
AC:	P11444
Organism:	Pseudomonas putida
Reign:	Bacteria
TaxID:	303
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	96 %
B	4 %

Ligand binding site composition:

B-Factor:	13.907
Number of residues:	29
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
1.475	1198.125

% Hydrophobic	% Polar
51.55	48.45
According to VolSite

Ligand :

HET Code:	0UT
Formula:	C14H11O3
Molecular weight:	227.235 g/mol
DrugBank ID:	-
Buried Surface Area:	68.86 %
Polar Surface area:	60.36 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
21.278	21.7033	63.4418

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
C8	CE2	PHE- 52	3.41	0	Hydrophobic	false
C9	CD1	LEU- 93	4.13	0	Hydrophobic	false
O01	NZ	LYS- 164	2.74	171.94	H-Bond (Protein Donor)	false
O01	NZ	LYS- 164	2.74	0	Ionic (Protein Cationic)	false
O03	NZ	LYS- 164	3.9	0	Ionic (Protein Cationic)	false
C4	CB	CYS- 166	4.04	0	Hydrophobic	false
C2	SG	CYS- 166	3.59	0	Hydrophobic	false
C2	CB	ASN- 197	4.23	0	Hydrophobic	false
O05	OE2	GLU- 247	2.65	155.41	H-Bond (Ligand Donor)	false
C8	CD1	LEU- 298	4.29	0	Hydrophobic	false
C7	CD2	LEU- 298	3.9	0	Hydrophobic	false
O03	OE2	GLU- 317	2.59	162.26	H-Bond (Protein Donor)	false
C6	CD1	LEU- 319	3.94	0	Hydrophobic	false
O01	MG	MG- 401	2.04	0	Metal Acceptor	false
O05	MG	MG- 401	2.12	0	Metal Acceptor	false