scPDB - 3jzi entry

Protein Data Bank Entry:

PDB ID : 3jzi

Resolution :2.310 Å

Experimental Method : X-ray

Deposition Date : 2009-09-23

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:	53.732
Number of residues:	39
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.186	1130.625

% Hydrophobic	% Polar
34.63	65.37
According to VolSite

Ligand :

HET Code:	JZL
Formula:	C23H28ClN5O2
Molecular weight:	441.954 g/mol
DrugBank ID:	-
Buried Surface Area:	78.47 %
Polar Surface area:	119.19 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	4
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-11.5185	1.28906	1.45848

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
CL28	CD	LYS- 116	3.52	0	Hydrophobic	false
C26	CG	LYS- 116	3.73	0	Hydrophobic	false
N29	NZ	LYS- 159	2.79	157.7	H-Bond (Protein Donor)	false
C25	CB	LYS- 159	3.82	0	Hydrophobic	false
N20	O	GLY- 165	2.79	134.64	H-Bond (Ligand Donor)	false
C10	CE	MET- 169	3.47	0	Hydrophobic	false
C8	SD	MET- 169	3.64	0	Hydrophobic	false
C24	CG	MET- 169	3.55	0	Hydrophobic	false
N1	OE2	GLU- 201	2.99	163.87	H-Bond (Ligand Donor)	false
N1	O	LYS- 202	2.71	158.64	H-Bond (Ligand Donor)	false
O3	N	LEU- 204	2.95	159.1	H-Bond (Protein Donor)	false
C13	CG	GLN- 233	4.42	0	Hydrophobic	false
C12	CB	HIS- 236	3.37	0	Hydrophobic	false
C15	CD2	LEU- 278	4.36	0	Hydrophobic	false
C4	CD1	LEU- 278	3.46	0	Hydrophobic	false
C31	CG2	ILE- 287	3.82	0	Hydrophobic	false
C16	CD1	ILE- 287	3.55	0	Hydrophobic	false
C21	CG	GLU- 288	4.02	0	Hydrophobic	false
CL28	CB	GLU- 288	3.75	0	Hydrophobic	false
C14	CD1	ILE- 437	4.24	0	Hydrophobic	false