scPDB - 3k98 entry

Protein Data Bank Entry:

PDB ID : 3k98

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2009-10-15

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:	25.553
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.087	685.125

% Hydrophobic	% Polar
45.32	54.68
According to VolSite

Ligand :

HET Code:	1RC
Formula:	C18H17ClN2O4
Molecular weight:	360.792 g/mol
DrugBank ID:	-
Buried Surface Area:	63.54 %
Polar Surface area:	89.87 Å2

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

Mass center Coordinates

X	Y	Z
15.7489	-1.9538	51.1238

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
C13	CB	ASN- 51	3.54	0	Hydrophobic	false
C4	CB	ASP- 54	3.72	0	Hydrophobic	false
C15	CB	ALA- 55	4.23	0	Hydrophobic	false
C5	CB	ALA- 55	3.82	0	Hydrophobic	false
C2	CD	LYS- 58	3.5	0	Hydrophobic	false
O1	OD2	ASP- 93	2.64	148.69	H-Bond (Ligand Donor)	false
C3	CG2	ILE- 96	3.54	0	Hydrophobic	false
C18	SD	MET- 98	3.75	0	Hydrophobic	false
C11	CE	MET- 98	3.64	0	Hydrophobic	false
C18	CB	ASN- 106	4.1	0	Hydrophobic	false
CL1	CD2	LEU- 107	4.12	0	Hydrophobic	false
C18	CD2	LEU- 107	3.7	0	Hydrophobic	false
CL1	CD1	PHE- 138	3.51	0	Hydrophobic	false
O3	OG1	THR- 184	2.64	155.42	H-Bond (Protein Donor)	false
C15	CB	THR- 184	3.64	0	Hydrophobic	false
C14	CG2	THR- 184	3.87	0	Hydrophobic	false
C13	CG2	VAL- 186	3.91	0	Hydrophobic	false