scPDB - 4q5h entry

Protein Data Bank Entry:

PDB ID : 4q5h

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2014-04-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Protein kinase OspG
ID:	OSPG_SHISS
AC:	Q3YTH2
Organism:	Shigella sonnei
Reign:	Bacteria
TaxID:	300269
EC Number:	2.7

Chains:

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

Ligand binding site composition:

B-Factor:	35.127
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
1.269	563.625

% Hydrophobic	% Polar
55.09	44.91
According to VolSite

Ligand :

HET Code:	ANP
Formula:	C10H13N6O12P3
Molecular weight:	502.164 g/mol
DrugBank ID:	-
Buried Surface Area:	60.46 %
Polar Surface area:	322.68 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	4
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
23.9381	-60.8724	-3.45461

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'	CG2	ILE- 41	4.46	0	Hydrophobic	false
C5'	CG1	ILE- 41	3.55	0	Hydrophobic	false
O1A	NZ	LYS- 53	3.07	162.26	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 53	3.07	0	Ionic (Protein Cationic)	false
N6	O	LEU- 99	2.92	142.77	H-Bond (Ligand Donor)	false
N1	N	VAL- 101	2.83	165.46	H-Bond (Protein Donor)	false
O3'	O	GLY- 142	3.22	142.75	H-Bond (Ligand Donor)	false
O1G	ND2	ASN- 143	3.34	126.56	H-Bond (Protein Donor)	false
O3G	ND2	ASN- 143	3.13	125.46	H-Bond (Protein Donor)	false
C2'	CD1	ILE- 156	3.45	0	Hydrophobic	false