scPDB - 4nr4 entry

Protein Data Bank Entry:

PDB ID : 4nr4

Resolution :1.690 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	18 %
B	82 %

Ligand binding site composition:

B-Factor:	10.101
Number of residues:	32
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	2
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.979	1694.250

% Hydrophobic	% Polar
56.37	43.63
According to VolSite

Ligand :

HET Code:	2LK
Formula:	C19H16ClN3O
Molecular weight:	337.803 g/mol
DrugBank ID:	-
Buried Surface Area:	59.4 %
Polar Surface area:	43.85 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	0
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
10.592	44.162	37.1579

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
CL	CB	PRO- 1106	3.99	0	Hydrophobic	false
CL	CD1	LEU- 1109	3.97	0	Hydrophobic	false
CAQ	CD2	LEU- 1109	4.26	0	Hydrophobic	false
CAS	CB	LEU- 1109	3.73	0	Hydrophobic	false
CAT	CD1	LEU- 1109	3.73	0	Hydrophobic	false
CAV	CB	PRO- 1110	4.05	0	Hydrophobic	false
CAA	CB	PRO- 1110	3.76	0	Hydrophobic	false
CAO	CG	PRO- 1110	3.8	0	Hydrophobic	false
CAV	CE1	PHE- 1111	3.89	0	Hydrophobic	false
NAI	NE2	GLN- 1113	3.35	129.82	H-Bond (Protein Donor)	false
CAV	CG2	VAL- 1115	3.95	0	Hydrophobic	false
CAC	CG2	VAL- 1115	4.11	0	Hydrophobic	false
CAU	CD1	LEU- 1120	4.4	0	Hydrophobic	false
CAX	CD2	LEU- 1120	4.1	0	Hydrophobic	false
CAA	CD2	LEU- 1120	3.75	0	Hydrophobic	false
CAC	CD1	LEU- 1120	3.73	0	Hydrophobic	false
CAU	CD1	ILE- 1122	3.47	0	Hydrophobic	false
CAU	CE2	TYR- 1167	3.95	0	Hydrophobic	false
OAM	ND2	ASN- 1168	3.04	147.39	H-Bond (Protein Donor)	false
NAL	ND2	ASN- 1168	3.21	169.45	H-Bond (Protein Donor)	false
CAV	CG1	VAL- 1174	3.99	0	Hydrophobic	false
CAD	CG1	VAL- 1174	4.42	0	Hydrophobic	false
CAE	CG2	VAL- 1174	3.65	0	Hydrophobic	false
CL	CE2	PHE- 1177	3.68	0	Hydrophobic	false
NAI	O	HOH- 1337	3.36	158.67	H-Bond (Protein Donor)	false