scPDB - 4f1o entry

Protein Data Bank Entry:

PDB ID : 4f1o

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2012-05-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Probable serine/threonine-protein kinase roco4
ID:	ROCO4_DICDI
AC:	Q6XHB2
Organism:	Dictyostelium discoideum
Reign:	Eukaryota
TaxID:	44689
EC Number:	2.7.11.1

Chains:

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

Ligand binding site composition:

B-Factor:	32.857
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.288	573.750

% Hydrophobic	% Polar
44.71	55.29
According to VolSite

Ligand :

HET Code:	ACP
Formula:	C11H14N5O12P3
Molecular weight:	501.176 g/mol
DrugBank ID:	DB03909
Buried Surface Area:	47 %
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
-6.79555	20.3957	-17.9906

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
C1'	CD1	ILE- 1032	4.34	0	Hydrophobic	false
C3'	CB	LYS- 1034	4.41	0	Hydrophobic	false
C5'	CB	LYS- 1034	3.88	0	Hydrophobic	false
C5'	CG2	VAL- 1040	3.7	0	Hydrophobic	false
N6	O	GLU- 1106	2.94	156.03	H-Bond (Ligand Donor)	false
N1	N	VAL- 1108	2.99	175.02	H-Bond (Protein Donor)	false
O1G	CZ	ARG- 1156	3.63	0	Ionic (Protein Cationic)	false
O1G	NH1	ARG- 1156	3.05	156.22	H-Bond (Protein Donor)	false
O1G	NH2	ARG- 1156	3.31	141.36	H-Bond (Protein Donor)	false
C2'	CZ	PHE- 1161	4.42	0	Hydrophobic	false