scPDB - 4gqt entry

Protein Data Bank Entry:

PDB ID : 4gqt

Resolution :2.150 Å

Experimental Method : X-ray

Deposition Date : 2012-08-23

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 90
ID:	HSP90_CAEEL
AC:	Q18688
Organism:	Caenorhabditis elegans
Reign:	Eukaryota
TaxID:	6239
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
B	100 %

Ligand binding site composition:

B-Factor:	27.386
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.440	442.125

% Hydrophobic	% Polar
46.56	53.44
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	54.03 %
Polar Surface area:	260.7 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
14.9279	20.8471	54.8719

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
O1A	ND2	ASN- 39	2.91	140.93	H-Bond (Protein Donor)	false
N6	OD2	ASP- 81	3	164.35	H-Bond (Ligand Donor)	false
C1'	SD	MET- 86	3.77	0	Hydrophobic	false
C4'	CB	ASN- 94	4.25	0	Hydrophobic	false
C1'	CB	ASN- 94	4.33	0	Hydrophobic	false
C1'	CD2	LEU- 95	4.3	0	Hydrophobic	false
C5'	CD2	LEU- 95	4.31	0	Hydrophobic	false
O1A	N	PHE- 126	2.96	121.63	H-Bond (Protein Donor)	false
O2A	N	PHE- 126	3.03	159.56	H-Bond (Protein Donor)	false
O1B	ZN	ZN- 501	1.96	0	Metal Acceptor	false
O1A	ZN	ZN- 501	2.06	0	Metal Acceptor	false
N1	O	HOH- 603	2.55	180	H-Bond (Protein Donor)	false