scPDB - 4xcz entry

Protein Data Bank Entry:

PDB ID : 4xcz

Resolution :1.500 Å

Experimental Method : X-ray

Deposition Date : 2014-12-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Qdtf
ID:	F8RC03_9ENTR
AC:	F8RC03
Organism:	Providencia alcalifaciens
Reign:	Bacteria
TaxID:	126385
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	15.726
Number of residues:	32
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	1
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.152	337.500

% Hydrophobic	% Polar
35.00	65.00
According to VolSite

Ligand :

HET Code:	FON
Formula:	C20H21N7O7
Molecular weight:	471.423 g/mol
DrugBank ID:	DB03256
Buried Surface Area:	47.38 %
Polar Surface area:	221.2 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	5
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
-10.4189	65.217	25.0588

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
C7	CB	PHE- 76	4.08	0	Hydrophobic	false
C9	CD1	ILE- 79	3.94	0	Hydrophobic	false
C13	CG1	ILE- 79	3.55	0	Hydrophobic	false
C14	CD1	ILE- 79	3.48	0	Hydrophobic	false
N1	N	ILE- 80	2.96	170.21	H-Bond (Protein Donor)	false
NA2	O	ILE- 80	2.79	168.27	H-Bond (Ligand Donor)	false
C7	CD1	ILE- 80	4.23	0	Hydrophobic	false
NA2	O	HIS- 127	3.25	125.67	H-Bond (Ligand Donor)	false
NA2	O	GLY- 128	3.08	140.57	H-Bond (Ligand Donor)	false
N3	O	GLY- 128	2.83	160.74	H-Bond (Ligand Donor)	false
O4	N	ASP- 130	3.16	130.38	H-Bond (Protein Donor)	false
CG	CG	LYS- 190	3.86	0	Hydrophobic	false
OE1	NZ	LYS- 190	3.26	171.87	H-Bond (Protein Donor)	false
OE1	N	LYS- 190	3.04	153.37	H-Bond (Protein Donor)	false
OE1	NZ	LYS- 190	3.26	0	Ionic (Protein Cationic)	false
O2	NZ	LYS- 190	3.7	0	Ionic (Protein Cationic)	false
DuAr	NZ	LYS- 190	3.92	145.25	Pi/Cation	false