scPDB - 3ibq entry

Protein Data Bank Entry:

PDB ID : 3ibq

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2009-07-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Pyridoxal kinase
ID:	F9UM74_LACPL
AC:	F9UM74
Organism:	Lactobacillus plantarum
Reign:	Bacteria
TaxID:	220668
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	16.379
Number of residues:	35
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.994	550.125

% Hydrophobic	% Polar
45.40	54.60
According to VolSite

Ligand :

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	57.58 %
Polar Surface area:	319.88 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
16.2834	21.8623	20.1791

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
O3'	O	THR- 177	2.84	166.9	H-Bond (Ligand Donor)	false
C3'	CD1	ILE- 185	4.5	0	Hydrophobic	false
C2'	CG2	ILE- 185	4.26	0	Hydrophobic	false
N6	O	LEU- 204	2.9	171.72	H-Bond (Ligand Donor)	false
N1	N	LEU- 204	2.96	166.75	H-Bond (Protein Donor)	false
O2A	OG1	THR- 211	2.92	161.49	H-Bond (Protein Donor)	false
C5'	CB	THR- 211	3.91	0	Hydrophobic	false
O3G	N	GLY- 212	3.02	131.85	H-Bond (Protein Donor)	false
C4'	CD2	LEU- 215	3.99	0	Hydrophobic	false
C4'	CG	LEU- 240	4.24	0	Hydrophobic	false
C1'	CB	LEU- 240	3.9	0	Hydrophobic	false
O1B	MG	MG- 282	2.27	0	Metal Acceptor	false
O2B	MG	MG- 282	2.69	0	Metal Acceptor	false