scPDB - 4hby entry

Protein Data Bank Entry:

PDB ID : 4hby

Resolution :1.590 Å

Experimental Method : X-ray

Deposition Date : 2012-09-28

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:	22.566
Number of residues:	18
Including
Standard Amino Acids:	17
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.951	313.875

% Hydrophobic	% Polar
68.82	31.18
According to VolSite

Ligand :

HET Code:	13F
Formula:	C15H15N3O3S
Molecular weight:	317.363 g/mol
DrugBank ID:	-
Buried Surface Area:	48.55 %
Polar Surface area:	86.88 Å2

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

Mass center Coordinates

X	Y	Z
8.19845	2.85873	21.5379

Binding mode :

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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	CG	PRO- 82	3.93	0	Hydrophobic	false
C12	CD1	LEU- 92	3.72	0	Hydrophobic	false
C13	CD1	LEU- 94	4.33	0	Hydrophobic	false
C3	CD1	LEU- 94	3.84	0	Hydrophobic	false
O2	ND2	ASN- 140	2.85	165.57	H-Bond (Protein Donor)	false
C8	CB	ASP- 145	3.76	0	Hydrophobic	false
C8	CB	ILE- 146	4.25	0	Hydrophobic	false
C12	CD1	ILE- 146	4.38	0	Hydrophobic	false
C13	CG1	ILE- 146	4.11	0	Hydrophobic	false
C9	CD1	ILE- 146	4.12	0	Hydrophobic	false
C9	SD	MET- 149	3.61	0	Hydrophobic	false