scPDB - 3rlr entry

Protein Data Bank Entry:

PDB ID : 3rlr

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2011-04-20

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:	14.598
Number of residues:	34
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.101	556.875

% Hydrophobic	% Polar
46.06	53.94
According to VolSite

Ligand :

HET Code:	3RR
Formula:	C16H12Cl2N4O
Molecular weight:	347.199 g/mol
DrugBank ID:	-
Buried Surface Area:	65.06 %
Polar Surface area:	74.59 Å2

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

Mass center Coordinates

X	Y	Z
14.3599	-0.722826	51.159

Binding mode :

What is Poseview ?

2D View
3D View

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
N1	O	HOH- 2	2.81	179.98	H-Bond (Protein Donor)	false
C4	CB	ASN- 51	3.91	0	Hydrophobic	false
C13	CB	ASN- 51	4.46	0	Hydrophobic	false
N4	ND2	ASN- 51	3.2	174.9	H-Bond (Protein Donor)	false
C16	CB	SER- 52	4.13	0	Hydrophobic	false
C7	CB	ALA- 55	3.76	0	Hydrophobic	false
C16	CG2	ILE- 91	4.05	0	Hydrophobic	false
N3	OD2	ASP- 93	2.64	159.76	H-Bond (Ligand Donor)	false
C7	CG2	ILE- 96	3.76	0	Hydrophobic	false
C7	CG	MET- 98	3.84	0	Hydrophobic	false
CL2	CE	MET- 98	3.78	0	Hydrophobic	false
C9	CE	MET- 98	4.35	0	Hydrophobic	false
CL2	CD2	LEU- 107	3.83	0	Hydrophobic	false
CL1	CG	LEU- 107	4.45	0	Hydrophobic	false
C10	CD1	LEU- 107	3.55	0	Hydrophobic	false
CL2	CD1	PHE- 138	3.88	0	Hydrophobic	false
CL1	CB	PHE- 138	3.54	0	Hydrophobic	false
C10	CB	PHE- 138	3.44	0	Hydrophobic	false
CL1	CE2	TYR- 139	3.95	0	Hydrophobic	false
CL2	CG1	VAL- 150	3.97	0	Hydrophobic	false
C4	CG2	THR- 184	4.32	0	Hydrophobic	false
C16	CG2	VAL- 186	3.74	0	Hydrophobic	false
CL2	CG2	VAL- 186	4.34	0	Hydrophobic	false