scPDB - 4aff entry

Protein Data Bank Entry:

PDB ID : 4aff

Resolution :1.050 Å

Experimental Method : X-ray

Deposition Date : 2012-01-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Nitrogen regulatory protein P-II
ID:	GLNB_SYNE7
AC:	P0A3F4
Organism:	Synechococcus elongatus
Reign:	Bacteria
TaxID:	1140
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	7.767
Number of residues:	22
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.393	432.000

% Hydrophobic	% Polar
54.69	45.31
According to VolSite

Ligand :

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	50.06 %
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
13.6981	28.9089	22.334

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
C4'	CG2	ILE- 7	3.75	0	Hydrophobic	false
C2'	CG2	ILE- 7	4.44	0	Hydrophobic	false
C1'	CG1	ILE- 7	4.12	0	Hydrophobic	false
O1G	NH2	ARG- 38	2.97	166.29	H-Bond (Protein Donor)	false
O1B	N	ARG- 38	2.93	163.55	H-Bond (Protein Donor)	false
O1G	CZ	ARG- 38	3.89	0	Ionic (Protein Cationic)	false
C4'	CG	LYS- 58	4.34	0	Hydrophobic	false
O1G	ND2	ASN- 86	2.96	145.06	H-Bond (Protein Donor)	false
O3G	N	GLY- 87	2.85	132.77	H-Bond (Protein Donor)	false
O1A	N	GLY- 89	2.91	147.99	H-Bond (Protein Donor)	false
O2B	NZ	LYS- 90	2.77	165.83	H-Bond (Protein Donor)	false
N7	NZ	LYS- 90	2.88	161.18	H-Bond (Protein Donor)	false
O2B	NZ	LYS- 90	2.77	0	Ionic (Protein Cationic)	false
O3G	MG	MG- 1118	2.04	0	Metal Acceptor	false
O1B	MG	MG- 1118	2.07	0	Metal Acceptor	false
O2A	MG	MG- 1118	2.06	0	Metal Acceptor	false