scPDB - 4mr5 entry

Protein Data Bank Entry:

PDB ID : 4mr5

Resolution :1.630 Å

Experimental Method : X-ray

Deposition Date : 2013-09-17

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 2
ID:	BRD2_HUMAN
AC:	P25440
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:	11.647
Number of residues:	21
Including
Standard Amino Acids:	20
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.057	334.125

% Hydrophobic	% Polar
58.59	41.41
According to VolSite

Ligand :

HET Code:	1K0
Formula:	C20H22N2O5
Molecular weight:	370.399 g/mol
DrugBank ID:	DB12000
Buried Surface Area:	44.65 %
Polar Surface area:	89.38 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
43.6144	-7.36383	24.718

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
C1	CZ3	TRP- 370	3.65	0	Hydrophobic	false
C5	CB	PRO- 371	4.47	0	Hydrophobic	false
C3	CB	PRO- 371	3.65	0	Hydrophobic	false
C5	CE1	PHE- 372	3.54	0	Hydrophobic	false
C5	CG2	VAL- 376	3.83	0	Hydrophobic	false
C4	CG2	VAL- 376	3.85	0	Hydrophobic	false
C1	CD1	LEU- 381	4.44	0	Hydrophobic	false
C20	CD1	LEU- 381	3.67	0	Hydrophobic	false
C16	CD2	LEU- 383	3.58	0	Hydrophobic	false
C16	CD2	LEU- 383	3.58	0	Hydrophobic	false
C12	CE1	TYR- 428	4.38	0	Hydrophobic	false
N1	OD1	ASN- 429	2.86	140.99	H-Bond (Ligand Donor)	false
O5	ND2	ASN- 429	2.87	168.06	H-Bond (Protein Donor)	false
C5	CG2	VAL- 435	4.16	0	Hydrophobic	false
C4	CG2	VAL- 435	3.77	0	Hydrophobic	false