scPDB - 2wi4 entry

Protein Data Bank Entry:

PDB ID : 2wi4

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2009-05-08

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:	42.998
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.384	664.875

% Hydrophobic	% Polar
53.30	46.70
According to VolSite

Ligand :

HET Code:	ZZ4
Formula:	C16H11Cl2N5
Molecular weight:	344.198 g/mol
DrugBank ID:	DB08787
Buried Surface Area:	50.32 %
Polar Surface area:	76.52 Å2

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

Mass center Coordinates

X	Y	Z
1.92339	10.0038	25.8665

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
N2	OD2	ASP- 93	2.6	156.75	H-Bond (Ligand Donor)	false
CL2	CE	MET- 98	3.51	0	Hydrophobic	false
C14	CG	MET- 98	3.73	0	Hydrophobic	false
C12	CG	MET- 98	4.42	0	Hydrophobic	false
C4	SD	MET- 98	4.23	0	Hydrophobic	false
C15	CB	ASP- 102	3.83	0	Hydrophobic	false
C16	CD2	LEU- 107	3.44	0	Hydrophobic	false
C15	CG	LEU- 107	3.27	0	Hydrophobic	false
C3	CD1	LEU- 107	3.57	0	Hydrophobic	false
CL2	CD1	PHE- 138	3.98	0	Hydrophobic	false
C3	CB	PHE- 138	3.46	0	Hydrophobic	false
CL1	CE2	TYR- 139	3.88	0	Hydrophobic	false
CL2	CG1	VAL- 150	3.91	0	Hydrophobic	false
CL2	CG2	THR- 184	4.24	0	Hydrophobic	false
CL2	CG2	VAL- 186	4.39	0	Hydrophobic	false
N3	O	HOH- 2114	2.59	134.68	H-Bond (Protein Donor)	false