scPDB - 4kow entry

Protein Data Bank Entry:

PDB ID : 4kow

Resolution :1.450 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:	17.796
Number of residues:	29
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.708	756.000

% Hydrophobic	% Polar
44.64	55.36
According to VolSite

Ligand :

HET Code:	CFX
Formula:	C16H16N3O7S2
Molecular weight:	426.444 g/mol
DrugBank ID:	DB01331
Buried Surface Area:	59.88 %
Polar Surface area:	204.63 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	3
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-14.7471	3.11354	-8.62561

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
S8	CG	PRO- 31	3.77	0	Hydrophobic	false
O13	NH2	ARG- 49	2.97	164.43	H-Bond (Protein Donor)	false
O14	NH1	ARG- 49	2.84	171.82	H-Bond (Protein Donor)	false
O13	CZ	ARG- 49	3.7	0	Ionic (Protein Cationic)	false
O14	CZ	ARG- 49	3.74	0	Ionic (Protein Cationic)	false
C17	CE1	TYR- 68	3.63	0	Hydrophobic	false
O13	N	ASN- 80	3	141.96	H-Bond (Protein Donor)	false
O32	N	MET- 81	3.17	169.4	H-Bond (Protein Donor)	false
C9	CB	SER- 116	4.24	0	Hydrophobic	false
N33	O	SER- 116	3.17	161.01	H-Bond (Ligand Donor)	false
S8	CZ	PHE- 118	3.89	0	Hydrophobic	false
C9	CE2	PHE- 118	3.92	0	Hydrophobic	false
N33	OH	TYR- 128	3.47	156.88	H-Bond (Ligand Donor)	false
O21	NE	ARG- 141	3	176.17	H-Bond (Protein Donor)	false
C20	CD	ARG- 141	4.12	0	Hydrophobic	false
S24	CD	ARG- 141	4.17	0	Hydrophobic	false
S8	CD1	LEU- 151	3.89	0	Hydrophobic	false
O30	O	HOH- 309	3.12	171.33	H-Bond (Protein Donor)	false