scPDB - 4nra entry

Protein Data Bank Entry:

PDB ID : 4nra

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2013-11-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	4.190	4.190	4.190	0.000	4.190	1

List of CHEMBLId :

CHEMBL3110247

Binding Site :

Uniprot Annotation

Name:	Bromodomain adjacent to zinc finger domain protein 2B
ID:	BAZ2B_HUMAN
AC:	Q9UIF8
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:	30.725
Number of residues:	16
Including
Standard Amino Acids:	14
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.828	270.000

% Hydrophobic	% Polar
60.00	40.00
According to VolSite

Ligand :

HET Code:	2LW
Formula:	C13H13ClN2O
Molecular weight:	248.708 g/mol
DrugBank ID:	-
Buried Surface Area:	40.48 %
Polar Surface area:	36.1 Å2

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

Mass center Coordinates

X	Y	Z
69.7336	38.6751	-0.869765

Binding mode :

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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
CL	CE3	TRP- 1887	4.01	0	Hydrophobic	false
CAA	CB	PRO- 1888	4.04	0	Hydrophobic	false
CAA	CE1	PHE- 1889	3.93	0	Hydrophobic	false
CAA	CG2	VAL- 1893	4.33	0	Hydrophobic	false
OAB	ND2	ASN- 1944	2.8	165.47	H-Bond (Protein Donor)	false
CAG	CD1	ILE- 1950	3.87	0	Hydrophobic	false
CAA	CG2	ILE- 1950	4.06	0	Hydrophobic	false
CAO	CD1	ILE- 1950	3.82	0	Hydrophobic	false