scPDB - 4bw3 entry

Protein Data Bank Entry:

PDB ID : 4bw3

Resolution :1.500 Å

Experimental Method : X-ray

Deposition Date : 2013-06-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Bromodomain-containing protein 4
ID:	BRD4_HUMAN
AC:	O60885
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:	19.738
Number of residues:	20
Including
Standard Amino Acids:	19
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.047	351.000

% Hydrophobic	% Polar
63.46	36.54
According to VolSite

Ligand :

HET Code:	9BM
Formula:	C25H25N4O4
Molecular weight:	445.490 g/mol
DrugBank ID:	-
Buried Surface Area:	42.1 %
Polar Surface area:	113.2 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	1
Rings:	4
Aromatic rings:	4
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
13.887	3.00942	9.26397

Binding mode :

What is Poseview ?

2D View
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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
C20	CH2	TRP- 81	3.51	0	Hydrophobic	false
C01	CB	PRO- 82	4.18	0	Hydrophobic	false
C20	CG	PRO- 82	3.83	0	Hydrophobic	false
C24	CB	PRO- 82	4.06	0	Hydrophobic	false
C01	CE2	PHE- 83	3.26	0	Hydrophobic	false
C24	CG2	VAL- 87	4.21	0	Hydrophobic	false
C12	CD2	LEU- 92	4.25	0	Hydrophobic	false
C24	CD1	LEU- 92	3.92	0	Hydrophobic	false
C21	CD2	LEU- 92	3.47	0	Hydrophobic	false
C04	CD1	LEU- 94	3.81	0	Hydrophobic	false
C04	CE1	TYR- 97	4.14	0	Hydrophobic	false
C04	CD2	TYR- 139	3.7	0	Hydrophobic	false
O01	ND2	ASN- 140	3.25	161.65	H-Bond (Protein Donor)	false
C01	CD1	ILE- 146	4.03	0	Hydrophobic	false
C06	CD1	ILE- 146	4.21	0	Hydrophobic	false
C19	CB	ILE- 146	4.39	0	Hydrophobic	false
C20	CD1	ILE- 146	3.96	0	Hydrophobic	false
C00	CG2	ILE- 146	3.97	0	Hydrophobic	false