scPDB - 4awo entry

Protein Data Bank Entry:

PDB ID : 4awo

Resolution :1.700 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
B	100 %

Ligand binding site composition:

B-Factor:	21.971
Number of residues:	43
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.404	685.125

% Hydrophobic	% Polar
56.16	43.84
According to VolSite

Ligand :

HET Code:	99B
Formula:	C29H37N5O3
Molecular weight:	503.636 g/mol
DrugBank ID:	DB12981
Buried Surface Area:	72.59 %
Polar Surface area:	117.41 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	5
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
5.20486	-0.983757	-2.21919

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
O2	N	GLN- 23	2.94	173.53	H-Bond (Protein Donor)	false
C21	CB	GLN- 23	4.24	0	Hydrophobic	false
C5	CB	ASN- 51	3.9	0	Hydrophobic	false
C4	CB	ASP- 54	4.02	0	Hydrophobic	false
C3	CB	ALA- 55	4.14	0	Hydrophobic	false
C4	CB	ALA- 55	4.23	0	Hydrophobic	false
C4	CD	LYS- 58	4.47	0	Hydrophobic	false
N5	OD2	ASP- 93	2.73	169.36	H-Bond (Ligand Donor)	false
C3	CG2	ILE- 96	3.9	0	Hydrophobic	false
C3	CG	MET- 98	4.18	0	Hydrophobic	false
C10	SD	MET- 98	4.4	0	Hydrophobic	false
C7	SD	MET- 98	3.86	0	Hydrophobic	false
C27	CE	MET- 98	3.54	0	Hydrophobic	false
C15	CD2	LEU- 103	3.95	0	Hydrophobic	false
C22	CB	ASN- 106	4.29	0	Hydrophobic	false
C24	CB	ASN- 106	3.6	0	Hydrophobic	false
C10	CG	LEU- 107	4.25	0	Hydrophobic	false
C2	CD1	LEU- 107	3.32	0	Hydrophobic	false
C6	CD1	LEU- 107	3.54	0	Hydrophobic	false
C13	CD1	ILE- 110	3.83	0	Hydrophobic	false
C13	CD2	PHE- 138	3.97	0	Hydrophobic	false
C29	CD1	PHE- 138	3.49	0	Hydrophobic	false
C14	CE2	PHE- 138	3.5	0	Hydrophobic	false
N4	OH	TYR- 139	2.66	140.68	H-Bond (Protein Donor)	false
C13	CZ	TYR- 139	3.83	0	Hydrophobic	false
C29	CG2	VAL- 150	3.94	0	Hydrophobic	false
C14	CG2	VAL- 150	4.25	0	Hydrophobic	false
C12	CZ2	TRP- 162	3.77	0	Hydrophobic	false
C15	CE2	TRP- 162	3.61	0	Hydrophobic	false
C20	CE1	PHE- 170	3.69	0	Hydrophobic	false
C27	CG2	THR- 184	3.99	0	Hydrophobic	false
C27	CG2	VAL- 186	4.41	0	Hydrophobic	false
C29	CG2	VAL- 186	4.29	0	Hydrophobic	false
O3	O	HOH- 2057	2.79	155.9	H-Bond (Protein Donor)	false