scPDB - 3t9e entry

Protein Data Bank Entry:

PDB ID : 3t9e

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2011-08-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2
ID:	VIP2_HUMAN
AC:	O43314
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	12.685
Number of residues:	39
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	4
Water Molecules:	1
Cofactors:
Metals:	MG MG

Cavity properties

Ligandability	Volume (Å3)
0.763	1495.125

% Hydrophobic	% Polar
40.41	59.59
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	74.78 %
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
6.62274	7.80904	9.34385

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
O2B	NH1	ARG- 134	2.87	158.66	H-Bond (Protein Donor)	false
O2B	NH2	ARG- 134	3.2	138.35	H-Bond (Protein Donor)	false
O2B	CZ	ARG- 134	3.47	0	Ionic (Protein Cationic)	false
O1A	NZ	LYS- 187	2.79	157.01	H-Bond (Protein Donor)	false
N7	NZ	LYS- 187	3.15	123.68	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 187	2.79	0	Ionic (Protein Cationic)	false
C5'	CG1	VAL- 196	4.46	0	Hydrophobic	false
C1'	CD2	LEU- 211	4.35	0	Hydrophobic	false
C4'	CD2	LEU- 211	3.6	0	Hydrophobic	false
N6	OE1	GLU- 237	2.75	171.4	H-Bond (Ligand Donor)	false
N6	O	GLU- 238	2.92	144.6	H-Bond (Ligand Donor)	false
N1	N	MET- 240	2.82	178.88	H-Bond (Protein Donor)	false
O3'	OD2	ASP- 246	2.68	142.92	H-Bond (Ligand Donor)	false
O2'	OD2	ASP- 246	3.14	122.42	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 246	2.57	173.46	H-Bond (Ligand Donor)	false
C4'	CG	PRO- 265	4.12	0	Hydrophobic	false
C2'	CD2	LEU- 311	4.22	0	Hydrophobic	false
C3'	SG	CYS- 320	4.34	0	Hydrophobic	false
O2B	MG	MG- 601	2.08	0	Metal Acceptor	false
O3B	MG	MG- 602	2.16	0	Metal Acceptor	false
O2A	MG	MG- 602	2.06	0	Metal Acceptor	false