scPDB - 4awq entry

Protein Data Bank Entry:

PDB ID : 4awq

Resolution :1.600 Å

Experimental Method : X-ray

Deposition Date : 2012-06-05

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:	19.204
Number of residues:	34
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.364	756.000

% Hydrophobic	% Polar
54.91	45.09
According to VolSite

Ligand :

HET Code:	592
Formula:	C29H32N4O3
Molecular weight:	484.589 g/mol
DrugBank ID:	-
Buried Surface Area:	68.25 %
Polar Surface area:	83.56 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-4.03603	6.30644	-5.89056

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
O3	N	GLN- 23	2.89	174.1	H-Bond (Protein Donor)	false
C28	CG	GLN- 23	3.75	0	Hydrophobic	false
C18	CB	GLN- 23	3.67	0	Hydrophobic	false
C19	CB	ASN- 51	4.16	0	Hydrophobic	false
C14	CB	ASN- 51	4.01	0	Hydrophobic	false
C19	CB	ALA- 55	3.83	0	Hydrophobic	false
C3	SD	MET- 98	4.26	0	Hydrophobic	false
C12	SD	MET- 98	3.93	0	Hydrophobic	false
C16	CE	MET- 98	3.77	0	Hydrophobic	false
C8	CD2	LEU- 103	3.84	0	Hydrophobic	false
N3	O	ILE- 104	2.9	150.92	H-Bond (Ligand Donor)	false
C25	CB	ASN- 106	3.88	0	Hydrophobic	false
C20	CD1	LEU- 107	3.62	0	Hydrophobic	false
C3	CG	LEU- 107	4.37	0	Hydrophobic	false
C5	CD1	ILE- 110	3.67	0	Hydrophobic	false
C5	CD2	PHE- 138	3.87	0	Hydrophobic	false
C7	CE2	PHE- 138	3.36	0	Hydrophobic	false
N2	OH	TYR- 139	2.66	148.45	H-Bond (Protein Donor)	false
C5	CZ	TYR- 139	3.91	0	Hydrophobic	false
C16	CG1	VAL- 150	3.91	0	Hydrophobic	false
C7	CG2	VAL- 150	4.42	0	Hydrophobic	false
C2	CE2	TRP- 162	3.95	0	Hydrophobic	false
C8	CD2	TRP- 162	3.72	0	Hydrophobic	false
C7	CE2	TRP- 162	3.79	0	Hydrophobic	false
C6	CZ2	TRP- 162	3.86	0	Hydrophobic	false
C19	CB	THR- 184	4.35	0	Hydrophobic	false
C15	CG2	THR- 184	3.51	0	Hydrophobic	false
C16	CG2	VAL- 186	3.43	0	Hydrophobic	false
O3	O	HOH- 2006	2.9	160.42	H-Bond (Protein Donor)	false