scPDB - 4klv entry

Protein Data Bank Entry:

PDB ID : 4klv

Resolution :1.300 Å

Experimental Method : X-ray

Deposition Date : 2013-05-07

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:	14.989
Number of residues:	22
Including
Standard Amino Acids:	20
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.988	756.000

% Hydrophobic	% Polar
47.77	52.23
According to VolSite

Ligand :

HET Code:	KLV
Formula:	C10H7O6P
Molecular weight:	254.133 g/mol
DrugBank ID:	-
Buried Surface Area:	52.36 %
Polar Surface area:	108.53 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	0
Rings:	2
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
14.5726	-3.00753	-10.1916

Binding mode :

What is Poseview ?

2D View
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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
C5	CG	PRO- 31	3.66	0	Hydrophobic	false
O	NH2	ARG- 49	2.97	153.23	H-Bond (Protein Donor)	false
O	NH1	ARG- 49	3.15	142.48	H-Bond (Protein Donor)	false
O1	NH1	ARG- 49	3.42	148.46	H-Bond (Protein Donor)	false
O	N	ASN- 80	2.85	145.98	H-Bond (Protein Donor)	false
C	CE2	PHE- 118	3.96	0	Hydrophobic	false
O3	CZ	ARG- 141	3.81	0	Ionic (Protein Cationic)	false
O4	CZ	ARG- 141	3.7	0	Ionic (Protein Cationic)	false
O3	NH2	ARG- 141	2.95	177.44	H-Bond (Protein Donor)	false
O4	NE	ARG- 141	2.84	152.53	H-Bond (Protein Donor)	false
C7	CD2	LEU- 151	3.85	0	Hydrophobic	false