scPDB - 1e94 entry

Protein Data Bank Entry:

PDB ID : 1e94

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2000-10-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	ATP-dependent protease ATPase subunit HslU
ID:	HSLU_ECOLI
AC:	P0A6H5
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
E	90 %
F	10 %

Ligand binding site composition:

B-Factor:	46.475
Number of residues:	42
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.291	546.750

% Hydrophobic	% Polar
47.53	52.47
According to VolSite

Ligand :

HET Code:	ANP
Formula:	C10H13N6O12P3
Molecular weight:	502.164 g/mol
DrugBank ID:	-
Buried Surface Area:	69.94 %
Polar Surface area:	322.68 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	4
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
-15.2596	132.36	-35.7321

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
N7	N	ILE- 18	3.49	163.73	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 63	3.49	136.92	H-Bond (Protein Donor)	false
O2B	NZ	LYS- 63	3.21	148.51	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 63	3.49	0	Ionic (Protein Cationic)	false
O2B	NZ	LYS- 63	3.21	0	Ionic (Protein Cationic)	false
O1B	N	THR- 64	2.85	156.42	H-Bond (Protein Donor)	false
N3B	OG1	THR- 64	3.46	153.43	H-Bond (Ligand Donor)	false
C2'	CG	GLU- 65	3.24	0	Hydrophobic	false
O3G	NZ	LYS- 80	2.9	144.11	H-Bond (Protein Donor)	false
O3G	NZ	LYS- 80	2.9	0	Ionic (Protein Cationic)	false
O2G	OG	SER- 307	3.11	145.07	H-Bond (Protein Donor)	false
C4'	CB	ALA- 392	4.37	0	Hydrophobic	false
C1'	CB	ALA- 392	4.15	0	Hydrophobic	false
O2B	NH2	ARG- 393	3.19	131.61	H-Bond (Protein Donor)	false
C5'	CG	ARG- 393	4.3	0	Hydrophobic	false