scPDB - 4dro entry

Protein Data Bank Entry:

PDB ID : 4dro

Resolution :1.100 Å

Experimental Method : X-ray

Deposition Date : 2012-02-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Peptidyl-prolyl cis-trans isomerase FKBP5
ID:	FKBP5_HUMAN
AC:	Q13451
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	5.2.1.8

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	7.766
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.697	259.875

% Hydrophobic	% Polar
44.16	55.84
According to VolSite

Ligand :

HET Code:	0MD
Formula:	C35H44NO10
Molecular weight:	638.725 g/mol
DrugBank ID:	-
Buried Surface Area:	47.01 %
Polar Surface area:	151.72 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	1
Rings:	4
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	15

Mass center Coordinates

X	Y	Z
32.1168	13.0086	-19.6682

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
OAG	OH	TYR- 57	3.28	131.05	H-Bond (Protein Donor)	false
CAT	CZ	TYR- 57	3.63	0	Hydrophobic	false
CAA	CD1	PHE- 67	3.7	0	Hydrophobic	false
CBQ	CB	ASP- 68	4.17	0	Hydrophobic	false
CAT	CZ	PHE- 77	3.67	0	Hydrophobic	false
CAR	CE2	PHE- 77	3.66	0	Hydrophobic	false
CAR	CG1	VAL- 86	4.02	0	Hydrophobic	false
CAL	CG1	VAL- 86	4.5	0	Hydrophobic	false
CB	CG1	ILE- 87	4.19	0	Hydrophobic	false
CAC	CG2	ILE- 87	4	0	Hydrophobic	false
CBO	CG2	ILE- 87	3.87	0	Hydrophobic	false
O	N	ILE- 87	2.89	160.39	H-Bond (Protein Donor)	false
CAT	CH2	TRP- 90	3.9	0	Hydrophobic	false
CAR	CD2	TRP- 90	3.59	0	Hydrophobic	false
CB	CE2	TRP- 90	3.46	0	Hydrophobic	false
OAF	OH	TYR- 113	2.65	156.76	H-Bond (Protein Donor)	false
CAZ	CE1	TYR- 113	4.07	0	Hydrophobic	false
CAC	CD1	TYR- 113	3.61	0	Hydrophobic	false
CAA	CB	LYS- 121	4.1	0	Hydrophobic	false
CAQ	CD1	ILE- 122	3.88	0	Hydrophobic	false
CB	CZ	PHE- 130	4.35	0	Hydrophobic	false