scPDB - 1yre entry

Protein Data Bank Entry:

PDB ID : 1yre

Resolution :2.150 Å

Experimental Method : X-ray

Deposition Date : 2005-02-03

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:	Q9HYX1_PSEAE
AC:	Q9HYX1
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:	29.155
Number of residues:	39
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.109	1245.375

% Hydrophobic	% Polar
40.38	59.62
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	47.01 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
68.5072	37.3554	24.823

Binding mode :

What is Poseview ?

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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
C6P	CD2	LEU- 44	3.79	0	Hydrophobic	false
C6P	SD	MET- 47	3.67	0	Hydrophobic	false
C2P	SD	MET- 47	4.45	0	Hydrophobic	false
CEP	CG2	THR- 100	3.94	0	Hydrophobic	false
N4P	O	THR- 100	2.78	151.82	H-Bond (Ligand Donor)	false
C6P	CB	TRP- 101	3.67	0	Hydrophobic	false
CEP	CD1	LEU- 102	4.12	0	Hydrophobic	false
O9P	N	LEU- 102	2.84	134.42	H-Bond (Protein Donor)	false
O4A	N	GLY- 108	3.12	168.26	H-Bond (Protein Donor)	false
CCP	CB	ASN- 112	4.11	0	Hydrophobic	false
CEP	CB	ASN- 112	4.3	0	Hydrophobic	false
S1P	CB	THR- 136	4.4	0	Hydrophobic	false
O5P	ND2	ASN- 140	2.9	162.31	H-Bond (Protein Donor)	false
C5B	CG	ARG- 142	4.02	0	Hydrophobic	false
O1A	CZ	ARG- 142	3.7	0	Ionic (Protein Cationic)	false
O5A	CZ	ARG- 142	3.19	0	Ionic (Protein Cationic)	false
O1A	NH1	ARG- 142	2.86	128.73	H-Bond (Protein Donor)	false
CDP	CB	ALA- 143	3.78	0	Hydrophobic	false
C2P	CB	ALA- 143	4.16	0	Hydrophobic	false
C5B	CB	ALA- 146	3.82	0	Hydrophobic	false
CCP	CB	ALA- 146	3.98	0	Hydrophobic	false
O7A	NZ	LYS- 149	3.62	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 149	3.4	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 149	3.4	157.76	H-Bond (Protein Donor)	false
C4B	CD	LYS- 149	3.63	0	Hydrophobic	false
O5P	O	HOH- 639	2.86	153.82	H-Bond (Protein Donor)	false