scPDB - 4efu entry

Protein Data Bank Entry:

PDB ID : 4efu

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2012-03-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Heat shock protein HSP 90-alpha
ID:	HS90A_HUMAN
AC:	P07900
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:	42.893
Number of residues:	35
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.339	843.750

% Hydrophobic	% Polar
48.80	51.20
According to VolSite

Ligand :

HET Code:	EFU
Formula:	C24H23N3O2
Molecular weight:	385.458 g/mol
DrugBank ID:	-
Buried Surface Area:	63.96 %
Polar Surface area:	69.22 Å2

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

Mass center Coordinates

X	Y	Z
1.3629	11.1667	25.109

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
N12	ND2	ASN- 51	3	153.5	H-Bond (Protein Donor)	false
C10	CB	ASN- 51	3.55	0	Hydrophobic	false
C24	CB	ASN- 51	3.96	0	Hydrophobic	false
C2	CB	ALA- 55	4.07	0	Hydrophobic	false
O5	OD2	ASP- 93	2.59	166.01	H-Bond (Ligand Donor)	false
O5	OD1	ASP- 93	3.21	120.75	H-Bond (Ligand Donor)	false
C15	CE	MET- 98	4.47	0	Hydrophobic	false
C28	SD	MET- 98	4.38	0	Hydrophobic	false
C4	CE	MET- 98	3.75	0	Hydrophobic	false
C19	SD	MET- 98	3.37	0	Hydrophobic	false
C17	CD1	LEU- 103	3.87	0	Hydrophobic	false
C25	CD2	LEU- 107	4.37	0	Hydrophobic	false
C19	CD1	LEU- 107	3.75	0	Hydrophobic	false
C26	CD1	LEU- 107	3.49	0	Hydrophobic	false
C14	CD1	PHE- 138	3.76	0	Hydrophobic	false
C29	CZ	PHE- 138	3.99	0	Hydrophobic	false
C29	CG2	VAL- 150	3.89	0	Hydrophobic	false
C29	CD2	TRP- 162	3.37	0	Hydrophobic	false
C2	CB	THR- 184	3.54	0	Hydrophobic	false
C3	CG2	THR- 184	3.64	0	Hydrophobic	false
O8	OG1	THR- 184	2.79	142.37	H-Bond (Protein Donor)	false
C10	CG2	VAL- 186	4.16	0	Hydrophobic	false