scPDB - 4o76 entry

Protein Data Bank Entry:

PDB ID : 4o76

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2013-12-24

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
C	35 %
D	65 %

Ligand binding site composition:

B-Factor:	15.707
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.504	1994.625

% Hydrophobic	% Polar
56.01	43.99
According to VolSite

Ligand :

HET Code:	1M3
Formula:	C26H36N7O2S
Molecular weight:	510.675 g/mol
DrugBank ID:	-
Buried Surface Area:	54.55 %
Polar Surface area:	112.07 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	4
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-23.4316	7.22083	141.543

Binding mode :

What is Poseview ?

2D View
3D View

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
C12	CE1	PHE- 79	4.22	0	Hydrophobic	false
O2	NE1	TRP- 81	3.49	123.94	H-Bond (Protein Donor)	false
C25	CH2	TRP- 81	3.89	0	Hydrophobic	false
C24	CZ2	TRP- 81	4.24	0	Hydrophobic	false
C25	CG	PRO- 82	4.28	0	Hydrophobic	false
C18	CB	PRO- 82	3.88	0	Hydrophobic	false
C17	CB	PRO- 82	3.72	0	Hydrophobic	false
N1	O	PRO- 82	3.24	147.4	H-Bond (Ligand Donor)	false
C5	CE1	PHE- 83	3.57	0	Hydrophobic	false
C5	CG2	VAL- 87	3.74	0	Hydrophobic	false
C8	CD1	LEU- 92	4.34	0	Hydrophobic	false
C19	CD1	LEU- 92	3.79	0	Hydrophobic	false
C15	CD2	LEU- 94	4.27	0	Hydrophobic	false
C7	CD1	LEU- 94	3.74	0	Hydrophobic	false
C8	CD2	LEU- 94	3.81	0	Hydrophobic	false
N2	ND2	ASN- 140	2.99	167.22	H-Bond (Protein Donor)	false
N4	OD1	ASN- 140	3.19	160.93	H-Bond (Ligand Donor)	false
C15	CB	ASP- 145	4.32	0	Hydrophobic	false
C26	CB	ILE- 146	3.76	0	Hydrophobic	false
C25	CD1	ILE- 146	3.95	0	Hydrophobic	false
C2	CG1	ILE- 146	4.4	0	Hydrophobic	false