scPDB - 2w6q entry

Protein Data Bank Entry:

PDB ID : 2w6q

Resolution :2.050 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:	28.261
Number of residues:	24
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.579	705.375

% Hydrophobic	% Polar
40.67	59.33
According to VolSite

Ligand :

HET Code:	OA5
Formula:	C11H13N5O2
Molecular weight:	247.253 g/mol
DrugBank ID:	DB08318
Buried Surface Area:	66.68 %
Polar Surface area:	109.17 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
2.68861	-22.9831	23.9164

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
C15	CD1	ILE- 157	3.8	0	Hydrophobic	false
N3	NZ	LYS- 159	2.77	157.29	H-Bond (Protein Donor)	false
O4	NZ	LYS- 159	2.96	121.6	H-Bond (Protein Donor)	false
C15	SD	MET- 169	4.13	0	Hydrophobic	false
C11	SD	MET- 169	3.28	0	Hydrophobic	false
C17	CG2	VAL- 171	4.24	0	Hydrophobic	false
N10	OE2	GLU- 201	3.04	166.71	H-Bond (Ligand Donor)	false
N10	O	LYS- 202	2.66	149.59	H-Bond (Ligand Donor)	false
N8	N	LEU- 204	3.2	159.59	H-Bond (Protein Donor)	false
N9	O	LEU- 204	2.74	154.4	H-Bond (Ligand Donor)	false
C7	CD1	ILE- 287	4.3	0	Hydrophobic	false
C14	CD1	ILE- 437	3.76	0	Hydrophobic	false