scPDB - 1uyd entry

Protein Data Bank Entry:

PDB ID : 1uyd

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2004-03-02

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:	31.186
Number of residues:	36
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.308	756.000

% Hydrophobic	% Polar
52.68	47.32
According to VolSite

Ligand :

HET Code:	PU8
Formula:	C19H24ClN5O3
Molecular weight:	405.879 g/mol
DrugBank ID:	DB03504
Buried Surface Area:	60.96 %
Polar Surface area:	97.31 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	1
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
3.19179	11.4809	24.7582

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
C9	CB	ASN- 51	4.41	0	Hydrophobic	false
N5	OD2	ASP- 93	2.85	168.36	H-Bond (Ligand Donor)	false
C19	CE	MET- 98	3.98	0	Hydrophobic	false
C15	SD	MET- 98	3.77	0	Hydrophobic	false
CL	CE	MET- 98	3.44	0	Hydrophobic	false
C6	SD	MET- 98	4.16	0	Hydrophobic	false
C3	CB	LEU- 107	4.12	0	Hydrophobic	false
C2	CD1	LEU- 107	4.49	0	Hydrophobic	false
C15	CD1	LEU- 107	3.72	0	Hydrophobic	false
C4	CD1	LEU- 107	4.04	0	Hydrophobic	false
C16	CD2	LEU- 107	3.92	0	Hydrophobic	false
C8	CB	ALA- 111	3.66	0	Hydrophobic	false
C7	CE2	PHE- 138	3.91	0	Hydrophobic	false
C9	CB	PHE- 138	3.6	0	Hydrophobic	false
CL	CD1	PHE- 138	3.61	0	Hydrophobic	false
C1	CB	PHE- 138	3.53	0	Hydrophobic	false
C2	CB	PHE- 138	3.63	0	Hydrophobic	false
C7	CZ	TYR- 139	3.92	0	Hydrophobic	false
C8	CE2	TYR- 139	3.8	0	Hydrophobic	false
C19	CG1	VAL- 150	3.94	0	Hydrophobic	false
CL	CG1	VAL- 150	4.15	0	Hydrophobic	false
C19	CD2	TRP- 162	4.13	0	Hydrophobic	false
C7	CZ2	TRP- 162	3.65	0	Hydrophobic	false
N3	O	HOH- 2275	2.69	176.6	H-Bond (Protein Donor)	false