scPDB - 4oae entry

Protein Data Bank Entry:

PDB ID : 4oae

Resolution :1.250 Å

Experimental Method : X-ray

Deposition Date : 2014-01-04

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:	14.377
Number of residues:	28
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.260	1161.000

% Hydrophobic	% Polar
48.26	51.74
According to VolSite

Ligand :

HET Code:	CLM
Formula:	C11H11Cl2N2O5
Molecular weight:	322.121 g/mol
DrugBank ID:	DB00446
Buried Surface Area:	61.31 %
Polar Surface area:	123.99 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	1
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-6.40575	11.2878	-17.2113

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
CL1	CG	GLU- 25	3.72	0	Hydrophobic	false
C8	CB	GLU- 25	4.36	0	Hydrophobic	false
C7	CB	TYR- 28	4.37	0	Hydrophobic	false
CL1	CD2	TYR- 28	3.68	0	Hydrophobic	false
C8	CB	ALA- 29	3.86	0	Hydrophobic	false
C5	CG	MET- 81	4.36	0	Hydrophobic	false
O9A	N	VAL- 83	3.3	164.45	H-Bond (Protein Donor)	false
C10	CB	VAL- 83	4.11	0	Hydrophobic	false
C11	CG2	VAL- 83	4.11	0	Hydrophobic	false
O9A	CZ	ARG- 88	3.95	0	Ionic (Protein Cationic)	false
N2	OD1	ASN- 121	2.96	153.2	H-Bond (Ligand Donor)	false
O5	ND2	ASN- 121	2.85	163.12	H-Bond (Protein Donor)	false
C4	CB	ALA- 123	4.2	0	Hydrophobic	false
CL2	CB	ALA- 123	3.82	0	Hydrophobic	false