scPDB - 4nr5 entry

Protein Data Bank Entry:

PDB ID : 4nr5

Resolution :1.660 Å

Experimental Method : X-ray

Deposition Date : 2013-11-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	CREB-binding protein
ID:	CBP_HUMAN
AC:	Q92793
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:	22.761
Number of residues:	22
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.146	324.000

% Hydrophobic	% Polar
64.58	35.42
According to VolSite

Ligand :

HET Code:	2LL
Formula:	C26H31N4O2
Molecular weight:	431.550 g/mol
DrugBank ID:	-
Buried Surface Area:	33.23 %
Polar Surface area:	57.52 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
1.68737	18.0606	28.6948

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
C	CB	PRO- 1110	4.22	0	Hydrophobic	false
C6	CB	PRO- 1110	3.76	0	Hydrophobic	false
C3	CB	PRO- 1110	3.74	0	Hydrophobic	false
C	CE1	PHE- 1111	3.89	0	Hydrophobic	false
C	CG2	VAL- 1115	3.62	0	Hydrophobic	false
C4	CG2	VAL- 1115	4.22	0	Hydrophobic	false
C25	CD1	LEU- 1120	4.08	0	Hydrophobic	false
C6	CD2	LEU- 1120	3.98	0	Hydrophobic	false
C18	CD2	LEU- 1120	4.23	0	Hydrophobic	false
C4	CD1	LEU- 1120	3.54	0	Hydrophobic	false
C16	CD2	LEU- 1120	3.67	0	Hydrophobic	false
C25	CD1	ILE- 1122	3.77	0	Hydrophobic	false
C25	CD2	TYR- 1167	4.35	0	Hydrophobic	false
O1	ND2	ASN- 1168	3.02	161.25	H-Bond (Protein Donor)	false
N3	ND2	ASN- 1168	3.32	161.34	H-Bond (Protein Donor)	false
C	CG2	VAL- 1174	3.83	0	Hydrophobic	false
C3	CG2	VAL- 1174	4.19	0	Hydrophobic	false
C8	CB	VAL- 1174	4.12	0	Hydrophobic	false