scPDB - 4nr8 entry

Protein Data Bank Entry:

PDB ID : 4nr8

Resolution :1.640 Å

Experimental Method : X-ray

Deposition Date : 2013-11-26

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:	10.767
Number of residues:	18
Including
Standard Amino Acids:	16
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.338	513.000

% Hydrophobic	% Polar
59.21	40.79
According to VolSite

Ligand :

HET Code:	2LL
Formula:	C26H31N4O2
Molecular weight:	431.550 g/mol
DrugBank ID:	-
Buried Surface Area:	41.07 %
Polar Surface area:	57.52 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
22.4405	33.2489	23.6202

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
C10	CE3	TRP- 81	3.8	0	Hydrophobic	false
C11	CZ2	TRP- 81	3.67	0	Hydrophobic	false
C8	CB	PRO- 82	3.91	0	Hydrophobic	false
C6	CB	PRO- 82	4	0	Hydrophobic	false
C	CE1	PHE- 83	3.73	0	Hydrophobic	false
C	CG2	VAL- 87	3.97	0	Hydrophobic	false
C14	CB	LYS- 91	3.66	0	Hydrophobic	false
C6	CD2	LEU- 92	3.91	0	Hydrophobic	false
C8	CD1	LEU- 92	3.84	0	Hydrophobic	false
C15	CD2	LEU- 92	3.54	0	Hydrophobic	false
C25	CD1	LEU- 94	3.72	0	Hydrophobic	false
C25	CE2	TYR- 139	4.01	0	Hydrophobic	false
O1	ND2	ASN- 140	3.08	172.9	H-Bond (Protein Donor)	false
C	CG1	ILE- 146	3.95	0	Hydrophobic	false
C5	CD1	ILE- 146	4.19	0	Hydrophobic	false
C4	CG1	ILE- 146	3.73	0	Hydrophobic	false
N	O	HOH- 393	2.73	162.25	H-Bond (Protein Donor)	false