scPDB - 4hxm entry

Protein Data Bank Entry:

PDB ID : 4hxm

Resolution :1.500 Å

Experimental Method : X-ray

Deposition Date : 2012-11-12

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:	6.385
Number of residues:	24
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.293	357.750

% Hydrophobic	% Polar
63.21	36.79
According to VolSite

Ligand :

HET Code:	1A8
Formula:	C17H17N3O4S3
Molecular weight:	423.530 g/mol
DrugBank ID:	-
Buried Surface Area:	44.71 %
Polar Surface area:	166.29 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
7.26763	-7.30122	-0.641889

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
CAN	CE3	TRP- 81	3.79	0	Hydrophobic	false
CAK	CB	PRO- 82	3.99	0	Hydrophobic	false
SAS	CE1	PHE- 83	3.98	0	Hydrophobic	false
CAA	CG	GLN- 85	4.24	0	Hydrophobic	false
SAS	CG2	VAL- 87	3.87	0	Hydrophobic	false
CAA	CD2	LEU- 92	4.32	0	Hydrophobic	false
CAJ	CD2	LEU- 92	3.81	0	Hydrophobic	false
CAK	CD1	LEU- 92	3.53	0	Hydrophobic	false
CAL	CD1	LEU- 94	4.16	0	Hydrophobic	false
OAC	ND2	ASN- 140	2.98	154.11	H-Bond (Protein Donor)	false
CAW	CD1	ILE- 146	4.2	0	Hydrophobic	false
SAR	CD1	ILE- 146	3.89	0	Hydrophobic	false