scPDB - 4nyw entry

Protein Data Bank Entry:

PDB ID : 4nyw

Resolution :1.430 Å

Experimental Method : X-ray

Deposition Date : 2013-12-11

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:	12.265
Number of residues:	18
Including
Standard Amino Acids:	18
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.032	381.375

% Hydrophobic	% Polar
57.52	42.48
According to VolSite

Ligand :

HET Code:	2O3
Formula:	C22H26N4O2
Molecular weight:	378.467 g/mol
DrugBank ID:	-
Buried Surface Area:	51.37 %
Polar Surface area:	73.47 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
18.9694	27.7513	-2.14146

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
CAS	CB	LEU- 1109	4.15	0	Hydrophobic	false
CAT	CD1	LEU- 1109	3.97	0	Hydrophobic	false
CAU	CB	LEU- 1109	4.22	0	Hydrophobic	false
CAG	CB	PRO- 1110	4.5	0	Hydrophobic	false
CBA	CG	PRO- 1110	3.79	0	Hydrophobic	false
CB	CE1	PHE- 1111	4.25	0	Hydrophobic	false
CB	CG2	VAL- 1115	3.59	0	Hydrophobic	false
CAL	CD1	LEU- 1120	3.61	0	Hydrophobic	false
CAI	CD1	ILE- 1122	3.85	0	Hydrophobic	false
O	ND2	ASN- 1168	2.8	174.74	H-Bond (Protein Donor)	false
NAC	OD1	ASN- 1168	2.92	152.64	H-Bond (Ligand Donor)	false
DuAr	CZ	ARG- 1173	3.83	24.67	Pi/Cation	false
CAZ	CB	ARG- 1173	3.76	0	Hydrophobic	false
CAI	CG2	VAL- 1174	4.31	0	Hydrophobic	false
CAZ	CG2	VAL- 1174	3.59	0	Hydrophobic	false
CAG	CG2	VAL- 1174	3.82	0	Hydrophobic	false
CB	CG1	VAL- 1174	4.25	0	Hydrophobic	false
CAU	CE2	PHE- 1177	4.23	0	Hydrophobic	false