scPDB - 4kox entry

Protein Data Bank Entry:

PDB ID : 4kox

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2013-05-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein
ID:	Q9HV14_PSEAE
AC:	Q9HV14
Organism:	Pseudomonas aeruginosa
Reign:	Bacteria
TaxID:	208964
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	22.344
Number of residues:	27
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.088	317.250

% Hydrophobic	% Polar
46.81	53.19
According to VolSite

Ligand :

HET Code:	CLS
Formula:	C16H15N2O6S2
Molecular weight:	395.430 g/mol
DrugBank ID:	DB00456
Buried Surface Area:	62.19 %
Polar Surface area:	169.38 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	1
Rings:	3
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-14.1687	3.35123	-11.0102

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
S19	CB	PRO- 31	3.76	0	Hydrophobic	false
S1	CG	PRO- 31	3.78	0	Hydrophobic	false
O4A	NH2	ARG- 49	2.83	165.84	H-Bond (Protein Donor)	false
O4B	NH1	ARG- 49	2.87	174.2	H-Bond (Protein Donor)	false
O4A	CZ	ARG- 49	3.63	0	Ionic (Protein Cationic)	false
O4B	CZ	ARG- 49	3.73	0	Ionic (Protein Cationic)	false
C23	CD2	LEU- 78	4.06	0	Hydrophobic	false
O4A	N	ASN- 80	2.83	139.67	H-Bond (Protein Donor)	false
O22	N	MET- 81	3.02	163.79	H-Bond (Protein Donor)	false
C23	CB	MET- 81	3.95	0	Hydrophobic	false
C23	CG2	ILE- 115	4.03	0	Hydrophobic	false
C2	CB	SER- 116	4.21	0	Hydrophobic	false
S1	CE2	PHE- 118	4.03	0	Hydrophobic	false
O12	NE	ARG- 141	3.31	160.35	H-Bond (Protein Donor)	false
O12	NH2	ARG- 141	3.38	149.76	H-Bond (Protein Donor)	false
S19	CD	ARG- 141	3.68	0	Hydrophobic	false
S1	CD2	LEU- 151	3.94	0	Hydrophobic	false
C2	CD1	LEU- 151	4.42	0	Hydrophobic	false
O20	O	HOH- 315	3.1	179.99	H-Bond (Protein Donor)	false