scPDB - 4cfl entry

Protein Data Bank Entry:

PDB ID : 4cfl

Resolution :1.320 Å

Experimental Method : X-ray

Deposition Date : 2013-11-18

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:	9.551
Number of residues:	21
Including
Standard Amino Acids:	19
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.208	290.250

% Hydrophobic	% Polar
74.42	25.58
According to VolSite

Ligand :

HET Code:	8DQ
Formula:	C19H19N2O2
Molecular weight:	307.366 g/mol
DrugBank ID:	-
Buried Surface Area:	48.16 %
Polar Surface area:	46.15 Å2

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

Mass center Coordinates

X	Y	Z
25.9318	51.0412	-1.28452

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
C5	CB	PRO- 82	3.55	0	Hydrophobic	false
C9	CB	PRO- 82	3.84	0	Hydrophobic	false
C6	CG2	VAL- 87	3.56	0	Hydrophobic	false
C18	CD1	LEU- 92	4.25	0	Hydrophobic	false
C12	CD2	LEU- 92	3.66	0	Hydrophobic	false
C14	CD1	LEU- 92	3.49	0	Hydrophobic	false
C18	CD1	LEU- 94	3.94	0	Hydrophobic	false
C15	CD1	LEU- 94	4.18	0	Hydrophobic	false
C15	CE2	TYR- 139	4.38	0	Hydrophobic	false
O	ND2	ASN- 140	2.84	159.63	H-Bond (Protein Donor)	false
C8	CG1	ILE- 146	3.69	0	Hydrophobic	false
C4	CD1	ILE- 146	3.78	0	Hydrophobic	false
C4	CD1	ILE- 146	3.78	0	Hydrophobic	false