scPDB - 5bt4 entry

Protein Data Bank Entry:

PDB ID : 5bt4

Resolution :1.500 Å

Experimental Method : X-ray

Deposition Date : 2015-06-02

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
B	64 %
C	36 %

Ligand binding site composition:

B-Factor:	14.585
Number of residues:	32
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.414	887.625

% Hydrophobic	% Polar
52.09	47.91
According to VolSite

Ligand :

HET Code:	2LO
Formula:	C28H34ClN4O3
Molecular weight:	510.048 g/mol
DrugBank ID:	-
Buried Surface Area:	55.41 %
Polar Surface area:	66.75 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
33.659	37.5578	6.12144

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
C15	CB	TRP- 81	4.05	0	Hydrophobic	false
C18	CE3	TRP- 81	3.76	0	Hydrophobic	false
C18	CE3	TRP- 81	3.81	0	Hydrophobic	false
C19	CE3	TRP- 81	3.58	0	Hydrophobic	false
C23	CB	TRP- 81	4.03	0	Hydrophobic	false
CL	CB	TRP- 81	3.9	0	Hydrophobic	false
C13	CB	TRP- 81	3.74	0	Hydrophobic	false
CL	CB	PRO- 82	3.97	0	Hydrophobic	false
C18	CG	PRO- 82	4.32	0	Hydrophobic	false
C	CB	PRO- 82	3.96	0	Hydrophobic	false
C13	CG	PRO- 82	3.91	0	Hydrophobic	false
C6	CB	PRO- 82	4.15	0	Hydrophobic	false
C8	CB	PRO- 82	3.88	0	Hydrophobic	false
C	CE1	PHE- 83	3.66	0	Hydrophobic	false
C23	CB	GLN- 84	4.04	0	Hydrophobic	false
C	CG2	VAL- 87	4.13	0	Hydrophobic	false
C10	CD2	LEU- 92	4.35	0	Hydrophobic	false
C21	CD2	LEU- 92	4.1	0	Hydrophobic	false
C6	CD1	LEU- 92	4.11	0	Hydrophobic	false
C8	CD1	LEU- 92	3.87	0	Hydrophobic	false
C27	CD1	LEU- 94	3.76	0	Hydrophobic	false
C27	CE2	TYR- 139	4.15	0	Hydrophobic	false
O2	ND2	ASN- 140	3.07	174.9	H-Bond (Protein Donor)	false
C	CD1	ILE- 146	3.99	0	Hydrophobic	false
C4	CD1	ILE- 146	3.7	0	Hydrophobic	false
C18	CE	MET- 149	3.42	0	Hydrophobic	false
N	O	HOH- 315	2.72	179.98	H-Bond (Protein Donor)	false