scPDB - 1eir entry

Protein Data Bank Entry:

PDB ID : 1eir

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2000-02-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Biphenyl-2,3-diol 1,2-dioxygenase
ID:	BPHC_PSES1
AC:	P17297
Organism:	Pseudomonas sp.
Reign:	Bacteria
TaxID:	307
EC Number:	1.13.11.39

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	21.174
Number of residues:	28
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	FE

Cavity properties

Ligandability	Volume (Å3)
0.945	378.000

% Hydrophobic	% Polar
56.25	43.75
According to VolSite

Ligand :

HET Code:	BPY
Formula:	C12H10O2
Molecular weight:	186.207 g/mol
DrugBank ID:	DB02923
Buried Surface Area:	75.13 %
Polar Surface area:	40.46 Å2

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

Mass center Coordinates

X	Y	Z
83.1261	38.6201	16.5847

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
CK8	CG2	VAL- 147	3.77	0	Hydrophobic	false
CK6	CD1	ILE- 172	3.51	0	Hydrophobic	false
CK9	CD1	ILE- 174	4.05	0	Hydrophobic	false
CK1	CZ	PHE- 186	3.34	0	Hydrophobic	false
DuAr	DuAr	HIS- 240	3.56	0	Aromatic Face/Face	false
CK5	CB	HIS- 240	3.9	0	Hydrophobic	false
OK1	OD1	ASP- 243	3.28	175.78	H-Bond (Ligand Donor)	false
OK2	OH	TYR- 249	2.78	152.72	H-Bond (Protein Donor)	false
CK1	CB	THR- 280	3.79	0	Hydrophobic	false
CKC	CG2	THR- 280	3.93	0	Hydrophobic	false
OK1	FE	FE- 300	2.75	0	Metal Acceptor	false
OK2	FE	FE- 300	1.93	0	Metal Acceptor	false