scPDB - 2i6a entry

Protein Data Bank Entry:

PDB ID : 2i6a

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2006-08-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Adenosine kinase
ID:	ADK_HUMAN
AC:	P55263
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.1.20

Chains:

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

Ligand binding site composition:

B-Factor:	22.705
Number of residues:	38
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.052	290.250

% Hydrophobic	% Polar
52.33	47.67
According to VolSite

Ligand :

HET Code:	5I5
Formula:	C11H13IN4O3
Molecular weight:	376.150 g/mol
DrugBank ID:	DB07173
Buried Surface Area:	78.73 %
Polar Surface area:	106.42 Å2

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

Mass center Coordinates

X	Y	Z
8.59832	-20.0797	21.3368

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
N1	ND2	ASN- 14	3	155.43	H-Bond (Protein Donor)	false
C2	CD1	LEU- 16	4.16	0	Hydrophobic	false
O2	OD2	ASP- 18	2.91	148.22	H-Bond (Ligand Donor)	false
O1	OD1	ASP- 18	2.59	158.94	H-Bond (Ligand Donor)	false
I	CB	GLN- 38	4.13	0	Hydrophobic	false
I	CD2	LEU- 40	4.4	0	Hydrophobic	false
O2	N	GLY- 64	3.19	138.46	H-Bond (Protein Donor)	false
O1	N	GLY- 64	3.15	151.77	H-Bond (Protein Donor)	false
N2	N	SER- 65	3.07	174.22	H-Bond (Protein Donor)	false
C9	CB	SER- 65	4.1	0	Hydrophobic	false
O2	ND2	ASN- 68	2.84	147.91	H-Bond (Protein Donor)	false
I	SG	CYS- 123	4.39	0	Hydrophobic	false
C8	SG	CYS- 123	4.18	0	Hydrophobic	false
C8	CD1	LEU- 134	4.17	0	Hydrophobic	false
C11	CD1	LEU- 134	3.83	0	Hydrophobic	false
C2	CB	ALA- 136	4.3	0	Hydrophobic	false
I	CB	ALA- 136	3.86	0	Hydrophobic	false
I	CE2	PHE- 170	4.05	0	Hydrophobic	false
DuAr	DuAr	PHE- 170	3.58	0	Aromatic Face/Face	false
I	CE2	PHE- 201	4.32	0	Hydrophobic	false
C11	CB	ASN- 296	3.52	0	Hydrophobic	false