scPDB - 5f1x entry

Protein Data Bank Entry:

PDB ID : 5f1x

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2015-11-30

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:	21.771
Number of residues:	49
Including
Standard Amino Acids:	45
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.865	1242.000

% Hydrophobic	% Polar
38.59	61.41
According to VolSite

Ligand :

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	71.3 %
Polar Surface area:	319.88 Å2

Number of
H-Bond Acceptors:	17
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
17.7805	-4.95861	4.59016

Binding mode :

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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
O1G	N	THR- 37	2.97	136.34	H-Bond (Protein Donor)	false
O1G	OG1	THR- 37	2.83	140.03	H-Bond (Protein Donor)	false
O3G	OG1	THR- 38	3	170.43	H-Bond (Protein Donor)	false
O2B	N	THR- 38	2.8	149.26	H-Bond (Protein Donor)	false
O2B	N	TYR- 39	2.78	163.89	H-Bond (Protein Donor)	false
C5'	CD1	TYR- 39	3.75	0	Hydrophobic	false
C3'	CE1	TYR- 39	4.29	0	Hydrophobic	false
O3G	N	GLY- 227	3.19	128.96	H-Bond (Protein Donor)	false
O3G	N	GLY- 228	2.83	156.83	H-Bond (Protein Donor)	false
O2G	N	THR- 229	3.14	131.18	H-Bond (Protein Donor)	false
O2'	OE2	GLU- 293	2.68	168.89	H-Bond (Ligand Donor)	false
O3'	NZ	LYS- 296	3.29	123.38	H-Bond (Protein Donor)	false
O2'	NZ	LYS- 296	3.06	142.95	H-Bond (Protein Donor)	false
N1	OG	SER- 300	2.65	163.64	H-Bond (Protein Donor)	false
O1A	N	GLY- 364	3	159.47	H-Bond (Protein Donor)	false
O5'	N	GLY- 364	3.41	137.61	H-Bond (Protein Donor)	false
N3	O	HOH- 754	3	175.89	H-Bond (Protein Donor)	false