scPDB - 4y9q entry

Protein Data Bank Entry:

PDB ID : 4y9q

Resolution :1.770 Å

Experimental Method : X-ray

Deposition Date : 2015-02-17

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:	Q9HXH7_PSEAE
AC:	Q9HXH7
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:	25.194
Number of residues:	45
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	3
Water Molecules:	6
Cofactors:
Metals:	MG MG MG

Cavity properties

Ligandability	Volume (Å3)
0.267	705.375

% Hydrophobic	% Polar
34.93	65.07
According to VolSite

Ligand :

HET Code:	C2E
Formula:	C20H22N10O14P2
Molecular weight:	688.395 g/mol
DrugBank ID:	-
Buried Surface Area:	66.56 %
Polar Surface area:	366.32 Å2

Number of
H-Bond Acceptors:	20
H-Bond Donors:	6
Rings:	7
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
-11.6783	26.0024	31.9184

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
N71	NE2	GLN- 25	3.38	150	H-Bond (Protein Donor)	false
C3'	CD2	LEU- 41	4.45	0	Hydrophobic	false
C5A	CD2	LEU- 41	4.43	0	Hydrophobic	false
C3A	CD2	LEU- 41	4.17	0	Hydrophobic	false
C2A	CD1	LEU- 41	4.27	0	Hydrophobic	false
N7	N	MET- 42	3.11	157.25	H-Bond (Protein Donor)	false
O2P	NH1	ARG- 43	2.71	146.93	H-Bond (Protein Donor)	false
O2P	NH2	ARG- 43	2.96	134.84	H-Bond (Protein Donor)	false
O1P	NH1	ARG- 53	2.72	141.76	H-Bond (Protein Donor)	false
C1'	CB	PRO- 54	4.3	0	Hydrophobic	false
C5'	CG	PRO- 54	4.05	0	Hydrophobic	false
O4A	NE2	GLN- 184	3.19	120.53	H-Bond (Protein Donor)	false
N11	OE2	GLU- 220	2.65	168.83	H-Bond (Ligand Donor)	false
N21	OE2	GLU- 220	3.29	130.51	H-Bond (Ligand Donor)	false
O61	N	TYR- 239	2.78	168.64	H-Bond (Protein Donor)	false
C2A	CG	PRO- 244	4.1	0	Hydrophobic	false
O6	MG	MG- 303	2.78	0	Metal Acceptor	false
O21	MG	MG- 304	2.08	0	Metal Acceptor	false
O11	MG	MG- 305	2.63	0	Metal Acceptor	false
O1P	O	HOH- 476	2.72	158.44	H-Bond (Protein Donor)	false
O21	O	HOH- 521	3.01	122.79	H-Bond (Protein Donor)	false