scPDB - 4b7p entry

Protein Data Bank Entry:

PDB ID : 4b7p

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2012-08-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	9.460	9.460	9.460	0.000	9.460	1

List of CHEMBLId :

CHEMBL2443044

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:	10.134
Number of residues:	35
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.473	455.625

% Hydrophobic	% Polar
46.67	53.33
According to VolSite

Ligand :

HET Code:	9UN
Formula:	C22H23N4O7
Molecular weight:	455.441 g/mol
DrugBank ID:	-
Buried Surface Area:	55.04 %
Polar Surface area:	155.07 Å2

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

Mass center Coordinates

X	Y	Z
2.8107	2.69861	10.6381

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
C15	CB	ASN- 51	4.01	0	Hydrophobic	false
C6	CB	ASN- 51	3.52	0	Hydrophobic	false
C5	CB	ASN- 51	3.7	0	Hydrophobic	false
C2	CB	ALA- 55	4.13	0	Hydrophobic	false
O25	NZ	LYS- 58	2.95	161.87	H-Bond (Protein Donor)	false
O8	OD2	ASP- 93	2.57	163.99	H-Bond (Ligand Donor)	false
O8	OD1	ASP- 93	3.28	124.7	H-Bond (Ligand Donor)	false
C28	CG2	ILE- 96	4.07	0	Hydrophobic	false
N26	O	GLY- 97	2.93	160.71	H-Bond (Ligand Donor)	false
C10	CE	MET- 98	4.38	0	Hydrophobic	false
C11	SD	MET- 98	4.09	0	Hydrophobic	false
C4	CE	MET- 98	3.76	0	Hydrophobic	false
N30	OD1	ASP- 102	3.05	122.47	H-Bond (Ligand Donor)	false
N30	OD2	ASP- 102	2.69	169.34	H-Bond (Ligand Donor)	false
N30	OD1	ASP- 102	3.05	0	Ionic (Ligand Cationic)	false
N30	OD2	ASP- 102	2.69	0	Ionic (Ligand Cationic)	false
C32	CB	ASP- 102	4.33	0	Hydrophobic	false
C12	CB	ASN- 106	4.36	0	Hydrophobic	false
C12	CD2	LEU- 107	3.45	0	Hydrophobic	false
O17	NZ	LYS- 112	3.06	158.15	H-Bond (Protein Donor)	false
O17	NZ	LYS- 112	3.06	0	Ionic (Protein Cationic)	false
O18	NZ	LYS- 112	3.59	0	Ionic (Protein Cationic)	false
C1	CG2	THR- 184	4.05	0	Hydrophobic	false
C2	CB	THR- 184	3.79	0	Hydrophobic	false
C3	CG2	THR- 184	4.29	0	Hydrophobic	false
O20	OG1	THR- 184	3.11	141.18	H-Bond (Protein Donor)	false
C6	CG2	VAL- 186	4.07	0	Hydrophobic	false