scPDB - 4lrg entry

Protein Data Bank Entry:

PDB ID : 4lrg

Resolution :2.210 Å

Experimental Method : X-ray

Deposition Date : 2013-07-19

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:	29.082
Number of residues:	19
Including
Standard Amino Acids:	18
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.074	364.500

% Hydrophobic	% Polar
65.74	34.26
According to VolSite

Ligand :

HET Code:	1XB
Formula:	C20H18ClN3O2S
Molecular weight:	399.894 g/mol
DrugBank ID:	-
Buried Surface Area:	44.11 %
Polar Surface area:	109.72 Å2

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

Mass center Coordinates

X	Y	Z
7.60215	-16.3384	-2.07441

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
C4	CZ3	TRP- 81	3.74	0	Hydrophobic	false
C1	CZ3	TRP- 81	3.91	0	Hydrophobic	false
C13	CB	PRO- 82	4.35	0	Hydrophobic	false
S7	CB	PRO- 82	3.92	0	Hydrophobic	false
C23	CG	PRO- 82	3.97	0	Hydrophobic	false
C13	CE1	PHE- 83	3.85	0	Hydrophobic	false
C13	CG2	VAL- 87	3.75	0	Hydrophobic	false
S7	CG2	VAL- 87	4.35	0	Hydrophobic	false
C4	CD2	LEU- 92	3.98	0	Hydrophobic	false
C1	CD2	LEU- 92	4.16	0	Hydrophobic	false
S7	CD1	LEU- 92	3.76	0	Hydrophobic	false
C16	CD1	LEU- 94	3.7	0	Hydrophobic	false
C16	CE2	TYR- 139	4.01	0	Hydrophobic	false
N11	ND2	ASN- 140	3.49	155.34	H-Bond (Protein Donor)	false
O10	ND2	ASN- 140	3.21	160.69	H-Bond (Protein Donor)	false
CL2	CB	ASP- 145	3.45	0	Hydrophobic	false
C25	CB	ASP- 145	4.13	0	Hydrophobic	false
C13	CD1	ILE- 146	4.04	0	Hydrophobic	false
C23	CD1	ILE- 146	3.63	0	Hydrophobic	false
C22	CB	ILE- 146	4.06	0	Hydrophobic	false
CL2	SD	MET- 149	3.97	0	Hydrophobic	false
C24	SD	MET- 149	3.7	0	Hydrophobic	false