scPDB - 4bw4 entry

Protein Data Bank Entry:

PDB ID : 4bw4

Resolution :1.670 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:	14.724
Number of residues:	22
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.046	283.500

% Hydrophobic	% Polar
71.43	28.57
According to VolSite

Ligand :

HET Code:	9B6
Formula:	C22H16F3N5O4
Molecular weight:	471.389 g/mol
DrugBank ID:	-
Buried Surface Area:	47.24 %
Polar Surface area:	102.61 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
13.4968	2.35824	9.20253

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
C22	CH2	TRP- 81	3.91	0	Hydrophobic	false
F24	CZ2	TRP- 81	3.32	0	Hydrophobic	false
F25	CZ2	TRP- 81	3.94	0	Hydrophobic	false
C40	CB	PRO- 82	4.33	0	Hydrophobic	false
F24	CG	PRO- 82	3.85	0	Hydrophobic	false
C35	CB	PRO- 82	3.9	0	Hydrophobic	false
C40	CE2	PHE- 83	3.23	0	Hydrophobic	false
C35	CG2	VAL- 87	4.25	0	Hydrophobic	false
C12	CD2	LEU- 92	4.32	0	Hydrophobic	false
C30	CD2	LEU- 92	3.64	0	Hydrophobic	false
C35	CD1	LEU- 92	3.96	0	Hydrophobic	false
C47	CD1	LEU- 94	3.67	0	Hydrophobic	false
C47	CE1	TYR- 97	4.39	0	Hydrophobic	false
C47	CD2	TYR- 139	3.84	0	Hydrophobic	false
O45	ND2	ASN- 140	3.11	161.16	H-Bond (Protein Donor)	false
C01	CB	ILE- 146	3.82	0	Hydrophobic	false
C37	CD1	ILE- 146	4.09	0	Hydrophobic	false
C40	CD1	ILE- 146	3.98	0	Hydrophobic	false
F23	CD1	ILE- 146	3.33	0	Hydrophobic	false
F24	SD	MET- 149	3.45	0	Hydrophobic	false