scPDB - 3lla entry

Protein Data Bank Entry:

PDB ID : 3lla

Resolution :2.110 Å

Experimental Method : X-ray

Deposition Date : 2010-01-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Myosin heavy chain kinase A
ID:	MHCKA_DICDI
AC:	P42527
Organism:	Dictyostelium discoideum
Reign:	Eukaryota
TaxID:	44689
EC Number:	2.7.11.7

Chains:

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

Ligand binding site composition:

B-Factor:	32.785
Number of residues:	30
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.458	465.750

% Hydrophobic	% Polar
51.45	48.55
According to VolSite

Ligand :

HET Code:	ACP
Formula:	C11H14N5O12P3
Molecular weight:	501.176 g/mol
DrugBank ID:	DB03909
Buried Surface Area:	61.54 %
Polar Surface area:	310.64 Å2

Number of
H-Bond Acceptors:	16
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
-18.5222	-13.9548	-6.07055

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
O3G	O	HOH- 65	2.56	165.74	H-Bond (Protein Donor)	false
C4'	CB	ALA- 587	3.87	0	Hydrophobic	false
C1'	CB	ALA- 587	4.07	0	Hydrophobic	false
O1G	N	ALA- 590	2.76	156.32	H-Bond (Protein Donor)	false
O1B	N	LEU- 591	2.8	152.89	H-Bond (Protein Donor)	false
O1B	N	ARG- 592	3.15	134.16	H-Bond (Protein Donor)	false
O2B	NE	ARG- 592	2.75	158.54	H-Bond (Protein Donor)	false
O2B	NH2	ARG- 592	3.25	131.39	H-Bond (Protein Donor)	false
O2A	NH2	ARG- 592	2.88	129.17	H-Bond (Protein Donor)	false
O2B	CZ	ARG- 592	3.42	0	Ionic (Protein Cationic)	false
O2A	CZ	ARG- 592	3.66	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 645	3	168.97	H-Bond (Protein Donor)	false
N7	NZ	LYS- 645	2.87	146.59	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 645	3	0	Ionic (Protein Cationic)	false
N6	OE1	GLU- 713	2.89	164.49	H-Bond (Ligand Donor)	false
N6	O	PRO- 714	2.97	150.71	H-Bond (Ligand Donor)	false
N1	N	LEU- 716	2.91	167.48	H-Bond (Protein Donor)	false
C3'	CE2	PHE- 720	4.19	0	Hydrophobic	false
C2'	CD2	PHE- 720	3.74	0	Hydrophobic	false
C1'	CD1	PHE- 720	4.44	0	Hydrophobic	false