scPDB - 4a9o entry

Protein Data Bank Entry:

PDB ID : 4a9o

Resolution :1.780 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 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	22 %
C	78 %

Ligand binding site composition:

B-Factor:	30.867
Number of residues:	17
Including
Standard Amino Acids:	16
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.022	448.875

% Hydrophobic	% Polar
59.40	40.60
According to VolSite

Ligand :

HET Code:	A9O
Formula:	C12H13NO
Molecular weight:	187.238 g/mol
DrugBank ID:	-
Buried Surface Area:	61.86 %
Polar Surface area:	26.03 Å2

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

Mass center Coordinates

X	Y	Z
0.894214	7.57057	21.2371

Binding mode :

What is Poseview ?

2D View
3D View

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
C5	CB	PRO- 98	4.12	0	Hydrophobic	false
C9	CB	PRO- 98	3.75	0	Hydrophobic	false
C5	CE1	PHE- 99	3.62	0	Hydrophobic	false
C5	CG2	VAL- 103	4.06	0	Hydrophobic	false
C1	CG1	VAL- 103	4.3	0	Hydrophobic	false
C8	CG2	VAL- 103	4.38	0	Hydrophobic	false
C2	CD1	LEU- 108	4.22	0	Hydrophobic	false
C10	CD2	LEU- 108	4.25	0	Hydrophobic	false
C8	CD1	LEU- 108	4.12	0	Hydrophobic	false
C1	CD1	LEU- 110	3.26	0	Hydrophobic	false
C1	CD1	TYR- 113	4.15	0	Hydrophobic	false
C1	CE2	TYR- 155	3.48	0	Hydrophobic	false
O	ND2	ASN- 156	3.11	172.65	H-Bond (Protein Donor)	false
C5	CD1	ILE- 162	4.07	0	Hydrophobic	false
C12	CD1	ILE- 162	3.95	0	Hydrophobic	false