scPDB - 3hhu entry

Protein Data Bank Entry:

PDB ID : 3hhu

Resolution :1.590 Å

Experimental Method : X-ray

Deposition Date : 2009-05-17

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
B	100 %

Ligand binding site composition:

B-Factor:	10.605
Number of residues:	35
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.004	580.500

% Hydrophobic	% Polar
42.44	57.56
According to VolSite

Ligand :

HET Code:	819
Formula:	C21H23N4O4S
Molecular weight:	427.497 g/mol
DrugBank ID:	-
Buried Surface Area:	66.44 %
Polar Surface area:	129.4 Å2

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

Mass center Coordinates

X	Y	Z
1.41837	-35.3933	-49.5485

Binding mode :

What is Poseview ?

2D View
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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
O5	ND2	ASN- 51	3.38	137.15	H-Bond (Protein Donor)	false
N6	OD1	ASN- 51	2.96	159.62	H-Bond (Ligand Donor)	false
C10	CB	ASN- 51	3.82	0	Hydrophobic	false
C28	CB	ASN- 51	3.58	0	Hydrophobic	false
C10	CB	ASP- 54	4.36	0	Hydrophobic	false
C32	CB	ALA- 55	4.13	0	Hydrophobic	false
O33	OD2	ASP- 93	2.71	149.29	H-Bond (Ligand Donor)	false
N18	O	GLY- 97	2.93	139.03	H-Bond (Ligand Donor)	false
C13	SD	MET- 98	4.5	0	Hydrophobic	false
C27	CE	MET- 98	4.26	0	Hydrophobic	false
C23	CE	MET- 98	3.66	0	Hydrophobic	false
C1	CD2	LEU- 107	3.52	0	Hydrophobic	false
C27	CD2	LEU- 107	3.84	0	Hydrophobic	false
O5	N	PHE- 138	2.96	160.83	H-Bond (Protein Donor)	false
C26	CB	PHE- 138	3.74	0	Hydrophobic	false
C1	CB	PHE- 138	4.2	0	Hydrophobic	false
C27	CD1	PHE- 138	3.53	0	Hydrophobic	false
C1	CE2	TYR- 139	4.21	0	Hydrophobic	false
C27	CG2	VAL- 150	4.08	0	Hydrophobic	false
C22	CG2	THR- 184	4.29	0	Hydrophobic	false
C32	CB	THR- 184	3.89	0	Hydrophobic	false
C31	CG2	THR- 184	3.96	0	Hydrophobic	false
C28	CG2	VAL- 186	4.19	0	Hydrophobic	false