scPDB - 4a9l entry

Protein Data Bank Entry:

PDB ID : 4a9l

Resolution :1.600 Å

Experimental Method : X-ray

Deposition Date : 2011-11-26

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:	18.371
Number of residues:	21
Including
Standard Amino Acids:	20
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.250	367.875

% Hydrophobic	% Polar
72.48	27.52
According to VolSite

Ligand :

HET Code:	P9L
Formula:	C14H19N3O4S
Molecular weight:	325.383 g/mol
DrugBank ID:	-
Buried Surface Area:	55.22 %
Polar Surface area:	78.53 Å2

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

Mass center Coordinates

X	Y	Z
27.2521	48.3566	-1.60932

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
C14	CH2	TRP- 81	3.57	0	Hydrophobic	false
C4	CB	PRO- 82	4.23	0	Hydrophobic	false
C14	CG	PRO- 82	3.78	0	Hydrophobic	false
C4	CD1	LEU- 92	3.83	0	Hydrophobic	false
C7	CD1	LEU- 94	3.69	0	Hydrophobic	false
O1	ND2	ASN- 140	2.98	162.55	H-Bond (Protein Donor)	false
C12	CB	ASP- 145	3.91	0	Hydrophobic	false
C4	CD1	ILE- 146	4.31	0	Hydrophobic	false
C3	CG1	ILE- 146	4.21	0	Hydrophobic	false
C14	CD1	ILE- 146	3.82	0	Hydrophobic	false
C13	SD	MET- 149	3.51	0	Hydrophobic	false