scPDB - 2v58 entry

Protein Data Bank Entry:

PDB ID : 2v58

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2008-10-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Biotin carboxylase
ID:	ACCC_ECOLI
AC:	P24182
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	6.3.4.14

Chains:

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

Ligand binding site composition:

B-Factor:	30.236
Number of residues:	31
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.218	749.250

% Hydrophobic	% Polar
36.49	63.51
According to VolSite

Ligand :

HET Code:	LZJ
Formula:	C13H9Br2N5
Molecular weight:	395.052 g/mol
DrugBank ID:	DB08144
Buried Surface Area:	67.62 %
Polar Surface area:	90.71 Å2

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

Mass center Coordinates

X	Y	Z
56.0099	-2.00215	58.6497

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
N7	NZ	LYS- 159	2.85	125.84	H-Bond (Protein Donor)	false
N3	NZ	LYS- 159	2.91	154.83	H-Bond (Protein Donor)	false
BR2	CE	MET- 169	3.74	0	Hydrophobic	false
C9	CE	MET- 169	4.24	0	Hydrophobic	false
N11	OE2	GLU- 201	2.78	152.27	H-Bond (Ligand Donor)	false
N11	O	LYS- 202	2.72	164.32	H-Bond (Ligand Donor)	false
N1	N	LEU- 204	3.1	155.97	H-Bond (Protein Donor)	false
C10	CG	PRO- 207	4.49	0	Hydrophobic	false
BR1	CB	HIS- 209	4.14	0	Hydrophobic	false
C16	CG	GLN- 233	4.05	0	Hydrophobic	false
BR1	CD2	LEU- 278	3.69	0	Hydrophobic	false
C5	CD2	LEU- 278	3.74	0	Hydrophobic	false
BR1	CD1	ILE- 287	4.07	0	Hydrophobic	false
BR1	CG2	ILE- 437	4.41	0	Hydrophobic	false
C10	CD1	ILE- 437	3.78	0	Hydrophobic	false
C12	CD1	ILE- 437	3.53	0	Hydrophobic	false