scPDB - 1hpu entry

Protein Data Bank Entry:

PDB ID : 1hpu

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2000-12-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Protein UshA
ID:	USHA_ECOLI
AC:	P07024
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	3.1.3.5

Chains:

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

Ligand binding site composition:

B-Factor:	32.829
Number of residues:	37
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	2
Water Molecules:	2
Cofactors:
Metals:	MN MN

Cavity properties

Ligandability	Volume (Å3)
0.171	779.625

% Hydrophobic	% Polar
37.23	62.77
According to VolSite

Ligand :

HET Code:	A12
Formula:	C11H14N5O9P2
Molecular weight:	422.204 g/mol
DrugBank ID:	-
Buried Surface Area:	68.93 %
Polar Surface area:	251.48 Å2

Number of
H-Bond Acceptors:	13
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-5.0877	2.88289	-4.3277

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
O1B	ND2	ASN- 116	2.78	150.54	H-Bond (Protein Donor)	false
O3B	NE2	HIS- 117	2.65	173.17	H-Bond (Protein Donor)	false
N6	OD1	ASP- 120	3.19	151.49	H-Bond (Ligand Donor)	false
C3A	CD1	ILE- 178	4.06	0	Hydrophobic	false
C5'	CD1	ILE- 178	4.24	0	Hydrophobic	false
C3'	CB	ILE- 178	3.9	0	Hydrophobic	false
O1A	NH2	ARG- 375	3.26	128.41	H-Bond (Protein Donor)	false
O1A	NH1	ARG- 375	2.64	161.56	H-Bond (Protein Donor)	false
O1A	CZ	ARG- 375	3.37	0	Ionic (Protein Cationic)	false
O1A	CZ	ARG- 379	3.93	0	Ionic (Protein Cationic)	false
O1A	NH2	ARG- 379	3.49	137.2	H-Bond (Protein Donor)	false
O2A	NH1	ARG- 379	3.27	163.98	H-Bond (Protein Donor)	false
O5'	NH1	ARG- 379	3.44	132.52	H-Bond (Protein Donor)	false
O5'	NH2	ARG- 379	3.03	148.52	H-Bond (Protein Donor)	false
O3B	NH2	ARG- 410	3.01	156.65	H-Bond (Protein Donor)	false
O4'	NH2	ARG- 410	2.89	158.55	H-Bond (Protein Donor)	false
C1'	CE2	PHE- 429	4.44	0	Hydrophobic	false
DuAr	DuAr	PHE- 429	3.74	0	Aromatic Face/Face	false
N1	ND2	ASN- 431	3.31	153.24	H-Bond (Protein Donor)	false
C2'	CZ	PHE- 498	3.9	0	Hydrophobic	false
O2'	OD2	ASP- 504	2.59	166.03	H-Bond (Ligand Donor)	false
O1B	MN	MN- 600	2.18	0	Metal Acceptor	false
N6	O	HOH- 1781	3.14	161.35	H-Bond (Ligand Donor)	false