scPDB - 4z69 entry

Protein Data Bank Entry:

PDB ID : 4z69

Resolution :2.190 Å

Experimental Method : X-ray

Deposition Date : 2015-04-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Serum albumin
ID:	ALBU_HUMAN
AC:	P02768
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	47.619
Number of residues:	23
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.137	1383.750

% Hydrophobic	% Polar
45.37	54.63
According to VolSite

Ligand :

HET Code:	DIF
Formula:	C14H10Cl2NO2
Molecular weight:	295.141 g/mol
DrugBank ID:	DB00586
Buried Surface Area:	56.29 %
Polar Surface area:	52.16 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
6.03721	11.1398	-4.82358

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
O1	NZ	LYS- 199	3.64	0	Ionic (Protein Cationic)	false
O2	NZ	LYS- 199	3.16	0	Ionic (Protein Cationic)	false
O2	NZ	LYS- 199	3.16	155.88	H-Bond (Protein Donor)	false
O1	NE	ARG- 218	2.68	154.9	H-Bond (Protein Donor)	false
O1	NH2	ARG- 218	3.23	128.97	H-Bond (Protein Donor)	false
O1	CZ	ARG- 218	3.37	0	Ionic (Protein Cationic)	false
C12	CG	ARG- 218	3.67	0	Hydrophobic	false
CL2	CD2	LEU- 219	3.87	0	Hydrophobic	false
C9	CD2	LEU- 219	3.68	0	Hydrophobic	false
C10	CG	ARG- 222	4.35	0	Hydrophobic	false
C3	CD2	LEU- 238	4.25	0	Hydrophobic	false
C1	CG	LEU- 260	3.89	0	Hydrophobic	false
C2	CD2	LEU- 260	4.17	0	Hydrophobic	false
CL2	CD1	ILE- 264	3.64	0	Hydrophobic	false
C1	CD1	ILE- 264	4.14	0	Hydrophobic	false
C6	CB	SER- 287	3.58	0	Hydrophobic	false
CL4	CB	ALA- 291	3.81	0	Hydrophobic	false