scPDB - 4awp entry

Protein Data Bank Entry:

PDB ID : 4awp

Resolution :1.820 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:	20.108
Number of residues:	43
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.285	671.625

% Hydrophobic	% Polar
53.77	46.23
According to VolSite

Ligand :

HET Code:	99A
Formula:	C30H33N5O3
Molecular weight:	511.615 g/mol
DrugBank ID:	-
Buried Surface Area:	64.93 %
Polar Surface area:	117.41 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
6.7615	0.803474	-4.97142

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
O3	N	GLN- 23	2.98	169.72	H-Bond (Protein Donor)	false
C25	CG	GLN- 23	3.8	0	Hydrophobic	false
C23	CB	GLN- 23	3.89	0	Hydrophobic	false
C13	CB	ASN- 51	3.95	0	Hydrophobic	false
C11	CB	ASN- 51	3.84	0	Hydrophobic	false
C13	CB	ALA- 55	4.25	0	Hydrophobic	false
N2	OD2	ASP- 93	2.9	155.35	H-Bond (Ligand Donor)	false
C30	SD	MET- 98	4.16	0	Hydrophobic	false
C7	SD	MET- 98	4.03	0	Hydrophobic	false
C9	CE	MET- 98	3.4	0	Hydrophobic	false
C3	CD2	LEU- 103	3.9	0	Hydrophobic	false
N4	O	ILE- 104	2.93	147.17	H-Bond (Ligand Donor)	false
C18	CB	ASN- 106	3.58	0	Hydrophobic	false
C30	CG	LEU- 107	4.38	0	Hydrophobic	false
C11	CD1	LEU- 107	4.34	0	Hydrophobic	false
C12	CD1	LEU- 107	3.5	0	Hydrophobic	false
C4	CD1	ILE- 110	3.83	0	Hydrophobic	false
C15	CD1	PHE- 138	3.51	0	Hydrophobic	false
C4	CD2	PHE- 138	3.92	0	Hydrophobic	false
C2	CE2	PHE- 138	3.51	0	Hydrophobic	false
N5	OH	TYR- 139	2.62	141.22	H-Bond (Protein Donor)	false
C4	CZ	TYR- 139	3.88	0	Hydrophobic	false
C15	CG2	VAL- 150	4.04	0	Hydrophobic	false
C2	CZ2	TRP- 162	3.69	0	Hydrophobic	false
C3	CE2	TRP- 162	3.59	0	Hydrophobic	false
C9	CG2	THR- 184	4.03	0	Hydrophobic	false
C15	CG2	VAL- 186	4.24	0	Hydrophobic	false
C9	CG2	VAL- 186	4.47	0	Hydrophobic	false
O1	O	HOH- 2022	3.22	157.3	H-Bond (Protein Donor)	false
O2	O	HOH- 2065	2.89	179.96	H-Bond (Protein Donor)	false