scPDB - 4dh0 entry

Protein Data Bank Entry:

PDB ID : 4dh0

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2012-01-27

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 FKBP1A
ID:	FKB1A_HUMAN
AC:	P62942
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:	24.726
Number of residues:	25
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.656	280.125

% Hydrophobic	% Polar
60.24	39.76
According to VolSite

Ligand :

HET Code:	MR8
Formula:	C52H81NO13
Molecular weight:	928.198 g/mol
DrugBank ID:	-
Buried Surface Area:	34.58 %
Polar Surface area:	184.42 Å2

Number of
H-Bond Acceptors:	13
H-Bond Donors:	2
Rings:	4
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
3.56403	12.3656	13.9009

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
C5	CZ	TYR- 26	3.7	0	Hydrophobic	false
C42	CE2	PHE- 36	4.12	0	Hydrophobic	false
C9	CB	ASP- 37	4.32	0	Hydrophobic	false
O6	OD2	ASP- 37	2.62	159.68	H-Bond (Ligand Donor)	false
C43	CE2	PHE- 46	3.89	0	Hydrophobic	false
C47	CE2	PHE- 46	3.88	0	Hydrophobic	false
C4	CE1	PHE- 46	3.66	0	Hydrophobic	false
C45	CG	GLU- 54	4.13	0	Hydrophobic	false
C4	CG1	VAL- 55	3.75	0	Hydrophobic	false
O2	N	ILE- 56	2.92	149.4	H-Bond (Protein Donor)	false
C3	CG1	ILE- 56	4.27	0	Hydrophobic	false
C37	CG2	ILE- 56	4.34	0	Hydrophobic	false
C51	CG2	ILE- 56	3.88	0	Hydrophobic	false
C5	CZ2	TRP- 59	3.8	0	Hydrophobic	false
C3	CE2	TRP- 59	3.59	0	Hydrophobic	false
O3	OH	TYR- 82	2.74	164.18	H-Bond (Protein Donor)	false
C51	CD2	TYR- 82	3.82	0	Hydrophobic	false
C34	CE2	TYR- 82	4.23	0	Hydrophobic	false
C37	CE2	TYR- 82	4.12	0	Hydrophobic	false
C11	CD1	ILE- 90	4.38	0	Hydrophobic	false
C42	CG2	ILE- 90	4.32	0	Hydrophobic	false
C42	CG1	ILE- 91	4.15	0	Hydrophobic	false