scPDB - 4o70 entry

Protein Data Bank Entry:

PDB ID : 4o70

Resolution :1.550 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
A	81 %
B	19 %

Ligand binding site composition:

B-Factor:	7.541
Number of residues:	27
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.349	1400.625

% Hydrophobic	% Polar
58.07	41.93
According to VolSite

Ligand :

HET Code:	1QK
Formula:	C21H28N6O2
Molecular weight:	396.486 g/mol
DrugBank ID:	-
Buried Surface Area:	52.61 %
Polar Surface area:	91.15 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
30.4232	-32.7343	-21.6521

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
C22	CB	GLN- 78	3.4	0	Hydrophobic	false
C24	CE2	PHE- 79	4.32	0	Hydrophobic	false
C27	CZ	PHE- 79	4.14	0	Hydrophobic	false
C25	CH2	TRP- 81	3.48	0	Hydrophobic	false
C27	CZ3	TRP- 81	3.83	0	Hydrophobic	false
C02	CB	PRO- 82	4.29	0	Hydrophobic	false
C25	CG	PRO- 82	3.97	0	Hydrophobic	false
C26	CB	PRO- 82	3.93	0	Hydrophobic	false
C01	CE2	PHE- 83	3.69	0	Hydrophobic	false
C02	CG2	VAL- 87	3.83	0	Hydrophobic	false
C28	CD1	LEU- 92	3.35	0	Hydrophobic	false
C13	CD2	LEU- 94	3.78	0	Hydrophobic	false
C13	CE2	TYR- 139	4.45	0	Hydrophobic	false
N12	OD1	ASN- 140	2.88	127.88	H-Bond (Ligand Donor)	false
N05	ND2	ASN- 140	2.99	170.9	H-Bond (Protein Donor)	false
C16	CB	ASP- 144	4.36	0	Hydrophobic	false
C02	CD1	ILE- 146	4.43	0	Hydrophobic	false
C14	CG2	ILE- 146	4.32	0	Hydrophobic	false
C26	CD1	ILE- 146	4.34	0	Hydrophobic	false
O20	N	ILE- 146	2.87	147.2	H-Bond (Protein Donor)	false