scPDB - 4zgn entry

Protein Data Bank Entry:

PDB ID : 4zgn

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 2015-04-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cell division cycle protein 123
ID:	CD123_SCHPO
AC:	Q9P7N5
Organism:	Schizosaccharomyces pombe
Reign:	Eukaryota
TaxID:	284812
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	79.543
Number of residues:	31
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.806	1039.500

% Hydrophobic	% Polar
45.13	54.87
According to VolSite

Ligand :

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	65.75 %
Polar Surface area:	319.88 Å2

Number of
H-Bond Acceptors:	17
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
18.0426	130.557	140.105

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
O1B	NZ	LYS- 96	3.25	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 96	2.91	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 96	2.91	171.6	H-Bond (Protein Donor)	false
O2B	N	THR- 101	2.93	171.51	H-Bond (Protein Donor)	false
O3A	OG1	THR- 101	3.01	167.08	H-Bond (Protein Donor)	false
O1G	NZ	LYS- 103	2.76	162.01	H-Bond (Protein Donor)	false
O2G	NZ	LYS- 103	3.04	124.91	H-Bond (Protein Donor)	false
O1G	NZ	LYS- 103	2.76	0	Ionic (Protein Cationic)	false
O2G	NZ	LYS- 103	3.04	0	Ionic (Protein Cationic)	false
C5'	CG	LYS- 103	4.23	0	Hydrophobic	false
O2A	NZ	LYS- 164	2.83	145.04	H-Bond (Protein Donor)	false
N7	NZ	LYS- 164	2.86	157.49	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 164	2.83	0	Ionic (Protein Cationic)	false
N6	O	GLU- 165	3.04	148.4	H-Bond (Ligand Donor)	false
N1	N	PHE- 167	3.17	166.76	H-Bond (Protein Donor)	false
C2'	SD	MET- 169	3.8	0	Hydrophobic	false
O3'	OE1	GLU- 174	2.83	138.04	H-Bond (Ligand Donor)	false
O3'	OE2	GLU- 174	2.87	148.93	H-Bond (Ligand Donor)	false
O2'	OE1	GLU- 174	3.3	143.64	H-Bond (Ligand Donor)	false
O1G	NH1	ARG- 176	2.98	166.12	H-Bond (Protein Donor)	false
O1G	CZ	ARG- 176	3.91	0	Ionic (Protein Cationic)	false
O1G	NH2	ARG- 190	2.99	146.37	H-Bond (Protein Donor)	false
O1A	NH1	ARG- 190	2.78	143.55	H-Bond (Protein Donor)	false
O1A	NH2	ARG- 190	2.8	142.45	H-Bond (Protein Donor)	false
O1A	CZ	ARG- 190	3.22	0	Ionic (Protein Cationic)	false
O3G	MG	MG- 402	2.59	0	Metal Acceptor	false
O1B	MG	MG- 402	2.12	0	Metal Acceptor	false
O1G	O	HOH- 502	3.26	126.75	H-Bond (Protein Donor)	false