scPDB - 1zot entry

Protein Data Bank Entry:

PDB ID : 1zot

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2005-05-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Bifunctional hemolysin/adenylate cyclase
ID:	CYAA_BORPE
AC:	P0DKX7
Organism:	Bordetella pertussis
Reign:	Bacteria
TaxID:	257313
EC Number:	4.6.1.1

Chains:

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

Ligand binding site composition:

B-Factor:	25.078
Number of residues:	36
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	3
Water Molecules:	2
Cofactors:
Metals:	MG MG MG

Cavity properties

Ligandability	Volume (Å3)
0.142	850.500

% Hydrophobic	% Polar
32.94	67.06
According to VolSite

Ligand :

HET Code:	EMA
Formula:	C8H10N5O10P3
Molecular weight:	429.114 g/mol
DrugBank ID:	-
Buried Surface Area:	47.08 %
Polar Surface area:	270.18 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
-1.38377	43.3935	67.6644

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'	CD2	LEU- 60	4.09	0	Hydrophobic	false
O1G	NZ	LYS- 65	2.59	127.03	H-Bond (Protein Donor)	false
O1G	NZ	LYS- 65	2.59	0	Ionic (Protein Cationic)	false
O2G	NZ	LYS- 65	3.2	0	Ionic (Protein Cationic)	false
O3G	NZ	LYS- 65	3.86	0	Ionic (Protein Cationic)	false
N6	O	GLY- 299	3.43	136.32	H-Bond (Ligand Donor)	false
N6	O	THR- 300	2.96	128.29	H-Bond (Ligand Donor)	false
O2A	MG	MG- 903	2.04	0	Metal Acceptor	false
O3A	MG	MG- 903	2.78	0	Metal Acceptor	false
N1	O	HOH- 1030	2.86	179.98	H-Bond (Protein Donor)	false