scPDB - 4aqk entry

Protein Data Bank Entry:

PDB ID : 4aqk

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2012-04-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Inositol-pentakisphosphate 2-kinase
ID:	IPPK_ARATH
AC:	Q93YN9
Organism:	Arabidopsis thaliana
Reign:	Eukaryota
TaxID:	3702
EC Number:	2.7.1.158

Chains:

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

Ligand binding site composition:

B-Factor:	23.677
Number of residues:	34
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	2
Water Molecules:	1
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.524	911.250

% Hydrophobic	% Polar
42.96	57.04
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	77.6 %
Polar Surface area:	260.7 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-18.2109	-8.42985	-21.9387

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
C1'	CG	ARG- 16	4.28	0	Hydrophobic	false
O1B	N	GLY- 19	3.05	121.92	H-Bond (Protein Donor)	false
O1B	N	ALA- 21	3.03	132	H-Bond (Protein Donor)	false
O3B	ND2	ASN- 22	2.71	168.65	H-Bond (Protein Donor)	false
C1'	CG1	VAL- 24	4.2	0	Hydrophobic	false
C5'	CG2	VAL- 24	3.73	0	Hydrophobic	false
O1A	NE	ARG- 40	2.83	146.54	H-Bond (Protein Donor)	false
O1A	NH2	ARG- 40	3.25	129.49	H-Bond (Protein Donor)	false
O3B	NH2	ARG- 40	2.8	128.54	H-Bond (Protein Donor)	false
O1A	CZ	ARG- 40	3.45	0	Ionic (Protein Cationic)	false
O3B	CZ	ARG- 40	3.71	0	Ionic (Protein Cationic)	false
N6	O	ASN- 147	3.07	161.83	H-Bond (Ligand Donor)	false
N1	N	HIS- 149	3	172.46	H-Bond (Protein Donor)	false
O3'	OE1	GLU- 166	3.3	164.53	H-Bond (Ligand Donor)	false
O3'	OE2	GLU- 166	2.79	134.46	H-Bond (Ligand Donor)	false
C2'	CD1	ILE- 406	3.72	0	Hydrophobic	false
O3'	O	HOH- 2003	3.36	179.96	H-Bond (Protein Donor)	false