scPDB - 2vcj entry

Protein Data Bank Entry:

PDB ID : 2vcj

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2007-09-24

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:	61.991
Number of residues:	38
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.645	496.125

% Hydrophobic	% Polar
42.18	57.82
According to VolSite

Ligand :

HET Code:	2EQ
Formula:	C23H25ClN3O5
Molecular weight:	458.915 g/mol
DrugBank ID:	DB06961
Buried Surface Area:	56.81 %
Polar Surface area:	109.26 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	4
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
32.9879	8.16359	25.0098

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
CL1	CB	ASN- 51	4.17	0	Hydrophobic	false
C15	CB	ASN- 51	3.91	0	Hydrophobic	false
C3	CB	ASN- 51	3.56	0	Hydrophobic	false
C15	CB	ASP- 54	4.27	0	Hydrophobic	false
C14	CB	ALA- 55	4.42	0	Hydrophobic	false
C1	CB	ALA- 55	3.87	0	Hydrophobic	false
O1	OD2	ASP- 93	2.78	173.05	H-Bond (Ligand Donor)	false
N3	O	GLY- 97	3.02	166.66	H-Bond (Ligand Donor)	false
C5	CE	MET- 98	4.4	0	Hydrophobic	false
C6	SD	MET- 98	4.17	0	Hydrophobic	false
C18	SD	MET- 98	3.85	0	Hydrophobic	false
CL1	CD2	LEU- 107	4.24	0	Hydrophobic	false
C17	CG2	THR- 109	4.16	0	Hydrophobic	false
CL1	CD1	PHE- 138	3.67	0	Hydrophobic	false
C5	CG2	THR- 184	4.21	0	Hydrophobic	false
C1	CB	THR- 184	3.68	0	Hydrophobic	false
C2	CG2	THR- 184	3.83	0	Hydrophobic	false
C3	CG2	VAL- 186	4.14	0	Hydrophobic	false