scPDB - 3r4p entry

Protein Data Bank Entry:

PDB ID : 3r4p

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2011-03-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	7.960	7.960	7.960	0.000	7.960	1

List of CHEMBLId :

CHEMBL1738805

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
B	100 %

Ligand binding site composition:

B-Factor:	12.161
Number of residues:	37
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.111	631.125

% Hydrophobic	% Polar
47.59	52.41
According to VolSite

Ligand :

HET Code:	FU7
Formula:	C21H21Cl2F2N7O2
Molecular weight:	512.340 g/mol
DrugBank ID:	-
Buried Surface Area:	61.38 %
Polar Surface area:	111.19 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
31.5644	-2.48024	16.8956

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	O	HOH- 3	2.8	179.99	H-Bond (Protein Donor)	false
C14	CB	ASN- 51	4.47	0	Hydrophobic	false
C1	CB	ASN- 51	4.23	0	Hydrophobic	false
C15	CB	ASP- 54	4.36	0	Hydrophobic	false
F1	CD	LYS- 58	3.61	0	Hydrophobic	false
N4	OD2	ASP- 93	2.64	146.98	H-Bond (Ligand Donor)	false
F2	CD1	ILE- 96	3.28	0	Hydrophobic	false
C20	CG2	ILE- 96	4.21	0	Hydrophobic	false
N5	O	GLY- 97	3	123.5	H-Bond (Ligand Donor)	false
CL1	CE	MET- 98	3.8	0	Hydrophobic	false
C7	CE	MET- 98	4	0	Hydrophobic	false
O1	ND2	ASN- 106	2.82	139.31	H-Bond (Protein Donor)	false
CL1	CD2	LEU- 107	3.88	0	Hydrophobic	false
CL2	CG	LEU- 107	4.35	0	Hydrophobic	false
C4	CD1	LEU- 107	4.15	0	Hydrophobic	false
C5	CG	LEU- 107	3.54	0	Hydrophobic	false
C6	CD1	LEU- 107	3.95	0	Hydrophobic	false
CL1	CE1	PHE- 138	3.89	0	Hydrophobic	false
C5	CB	PHE- 138	3.49	0	Hydrophobic	false
CL2	CE2	TYR- 139	3.8	0	Hydrophobic	false
CL1	CG1	VAL- 150	4.04	0	Hydrophobic	false
CL1	CG2	THR- 184	4.42	0	Hydrophobic	false
CL1	CG2	VAL- 186	4.46	0	Hydrophobic	false