scPDB - 2w6p entry

Protein Data Bank Entry:

PDB ID : 2w6p

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2008-12-18

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
A	100 %

Ligand binding site composition:

B-Factor:	23.619
Number of residues:	29
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.624	600.750

% Hydrophobic	% Polar
43.82	56.18
According to VolSite

Ligand :

HET Code:	OA4
Formula:	C15H14N4
Molecular weight:	250.298 g/mol
DrugBank ID:	DB08317
Buried Surface Area:	70.2 %
Polar Surface area:	77.81 Å2

Number of
H-Bond Acceptors:	4
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
4.18942	-22.8651	25.0945

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
N6	NZ	LYS- 159	2.75	160.22	H-Bond (Protein Donor)	false
C8	SD	MET- 169	4.41	0	Hydrophobic	false
N14	OE1	GLU- 201	3.09	162.45	H-Bond (Ligand Donor)	false
N14	O	LYS- 202	2.88	166.34	H-Bond (Ligand Donor)	false
N4	N	LEU- 204	3.48	152.71	H-Bond (Protein Donor)	false
N7	O	LEU- 204	2.78	133.13	H-Bond (Ligand Donor)	false
C10	CG	PRO- 207	3.97	0	Hydrophobic	false
C26	CB	HIS- 209	4.37	0	Hydrophobic	false
C27	CG	GLN- 233	3.91	0	Hydrophobic	false
C2	CD1	LEU- 278	3.53	0	Hydrophobic	false
C8	CD1	LEU- 278	4.3	0	Hydrophobic	false
C13	CD2	LEU- 278	3.8	0	Hydrophobic	false
C8	CD1	ILE- 287	3.81	0	Hydrophobic	false
C10	CD1	ILE- 437	3.47	0	Hydrophobic	false
C23	CD1	ILE- 437	3.95	0	Hydrophobic	false
N7	O	HOH- 2225	3.16	126.32	H-Bond (Ligand Donor)	false