scPDB - 1qpf entry

Protein Data Bank Entry:

PDB ID : 1qpf

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 1999-05-24

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
D	100 %

Ligand binding site composition:

B-Factor:	11.271
Number of residues:	25
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.504	273.375

% Hydrophobic	% Polar
51.85	48.15
According to VolSite

Ligand :

HET Code:	858
Formula:	C53H78N2O12
Molecular weight:	935.193 g/mol
DrugBank ID:	-
Buried Surface Area:	33.02 %
Polar Surface area:	172.28 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	2
Rings:	6
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
27.8248	30.9083	139.114

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
C5	CZ	TYR- 226	3.87	0	Hydrophobic	false
C10	CE1	PHE- 236	4.3	0	Hydrophobic	false
C35	CE1	PHE- 236	4.29	0	Hydrophobic	false
O6	OD2	ASP- 237	2.97	162.61	H-Bond (Ligand Donor)	false
C4	CE2	PHE- 246	3.52	0	Hydrophobic	false
C5	CZ	PHE- 246	3.91	0	Hydrophobic	false
C17	CE1	PHE- 246	3.95	0	Hydrophobic	false
C36	CD1	PHE- 246	3.67	0	Hydrophobic	false
C41	CZ	PHE- 246	3.99	0	Hydrophobic	false
O10	O	GLU- 254	3.03	125.03	H-Bond (Ligand Donor)	false
C4	CG1	VAL- 255	3.68	0	Hydrophobic	false
C3	CG1	ILE- 256	4.19	0	Hydrophobic	false
C30	CG2	ILE- 256	4.37	0	Hydrophobic	false
O2	N	ILE- 256	3.09	144.5	H-Bond (Protein Donor)	false
C3	CE2	TRP- 259	3.52	0	Hydrophobic	false
C4	CD2	TRP- 259	3.8	0	Hydrophobic	false
C5	CH2	TRP- 259	4.11	0	Hydrophobic	false
C31	CD1	TYR- 282	4.34	0	Hydrophobic	false
C35	CZ	TYR- 282	4.04	0	Hydrophobic	false
C42	CE1	TYR- 282	3.85	0	Hydrophobic	false
C45	CD1	TYR- 282	3.95	0	Hydrophobic	false
C29	CE1	TYR- 282	3.68	0	Hydrophobic	false
O3	OH	TYR- 282	2.84	168.58	H-Bond (Protein Donor)	false
C35	CG2	ILE- 290	4.31	0	Hydrophobic	false
C35	CG1	ILE- 291	3.97	0	Hydrophobic	false