scPDB - 5f2r entry

Protein Data Bank Entry:

PDB ID : 5f2r

Resolution :2.150 Å

Experimental Method : X-ray

Deposition Date : 2015-12-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	78 kDa glucose-regulated protein
ID:	GRP78_HUMAN
AC:	P11021
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:	23.684
Number of residues:	48
Including
Standard Amino Acids:	45
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.771	1380.375

% Hydrophobic	% Polar
35.94	64.06
According to VolSite

Ligand :

HET Code:	ACP
Formula:	C11H14N5O12P3
Molecular weight:	501.176 g/mol
DrugBank ID:	DB03909
Buried Surface Area:	73.34 %
Polar Surface area:	310.64 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
17.7743	-4.25555	4.18923

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
O2G	N	THR- 37	2.87	166.9	H-Bond (Protein Donor)	false
O3G	OG1	THR- 37	2.97	175.63	H-Bond (Protein Donor)	false
C3B	CB	THR- 37	3.98	0	Hydrophobic	false
O2B	N	THR- 38	2.81	156.51	H-Bond (Protein Donor)	false
O2B	N	TYR- 39	2.86	171.56	H-Bond (Protein Donor)	false
C5'	CD1	TYR- 39	3.69	0	Hydrophobic	false
C3'	CE1	TYR- 39	4.21	0	Hydrophobic	false
O2G	NZ	LYS- 96	2.76	145.81	H-Bond (Protein Donor)	false
O2G	NZ	LYS- 96	2.76	0	Ionic (Protein Cationic)	false
O3A	N	GLY- 227	3.16	140.05	H-Bond (Protein Donor)	false
O3G	OG1	THR- 229	2.51	163.42	H-Bond (Protein Donor)	false
O3'	NZ	LYS- 296	3.32	120.89	H-Bond (Protein Donor)	false
O2'	NZ	LYS- 296	2.75	153.65	H-Bond (Protein Donor)	false
N1	OG	SER- 300	2.76	171.74	H-Bond (Protein Donor)	false
O1A	N	GLY- 364	3.16	149.99	H-Bond (Protein Donor)	false
O5'	N	GLY- 364	3.44	145.96	H-Bond (Protein Donor)	false
O1G	MG	MG- 502	2.09	0	Metal Acceptor	false
O1B	MG	MG- 502	2.14	0	Metal Acceptor	false
N3	O	HOH- 674	2.86	179.99	H-Bond (Protein Donor)	false