scPDB - 3t0z entry

Protein Data Bank Entry:

PDB ID : 3t0z

Resolution :2.190 Å

Experimental Method : X-ray

Deposition Date : 2011-07-21

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:	16.412
Number of residues:	37
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.444	428.625

% Hydrophobic	% Polar
47.24	52.76
According to VolSite

Ligand :

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	57.16 %
Polar Surface area:	319.88 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
11.8517	-4.61003	15.8804

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
O1A	ND2	ASN- 51	2.9	145.94	H-Bond (Protein Donor)	false
N6	OD2	ASP- 93	2.95	161.59	H-Bond (Ligand Donor)	false
C1'	SD	MET- 98	3.83	0	Hydrophobic	false
C4'	CB	ASN- 106	4.09	0	Hydrophobic	false
C1'	CB	ASN- 106	4.43	0	Hydrophobic	false
C5'	CD2	LEU- 107	4.22	0	Hydrophobic	false
O2G	N	GLY- 135	2.65	121.04	H-Bond (Protein Donor)	false
O2G	N	GLY- 137	3.18	148.14	H-Bond (Protein Donor)	false
O3G	N	GLY- 137	3.23	127.25	H-Bond (Protein Donor)	false
O1A	N	PHE- 138	2.98	123.55	H-Bond (Protein Donor)	false
O2A	N	PHE- 138	2.94	157.76	H-Bond (Protein Donor)	false
O3G	MG	MG- 401	2.18	0	Metal Acceptor	false
O2B	MG	MG- 401	2.3	0	Metal Acceptor	false
O1A	MG	MG- 401	2.25	0	Metal Acceptor	false
N1	O	HOH- 501	2.87	160.99	H-Bond (Protein Donor)	false