scPDB - 1u4g entry

Protein Data Bank Entry:

PDB ID : 1u4g

Resolution :1.400 Å

Experimental Method : X-ray

Deposition Date : 2004-07-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Elastase
ID:	ELAS_PSEAE
AC:	P14756
Organism:	Pseudomonas aeruginosa
Reign:	Bacteria
TaxID:	208964
EC Number:	3.4.24.26

Chains:

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

Ligand binding site composition:

B-Factor:	9.099
Number of residues:	30
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.384	354.375

% Hydrophobic	% Polar
46.67	53.33
According to VolSite

Ligand :

HET Code:	HPI
Formula:	C23H26N3O6
Molecular weight:	440.469 g/mol
DrugBank ID:	DB02307
Buried Surface Area:	53.19 %
Polar Surface area:	169.05 Å2

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

Mass center Coordinates

X	Y	Z
17.5549	28.659	-4.62581

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
N09	OD1	ASN- 112	2.86	174.09	H-Bond (Ligand Donor)	false
N24	OD1	ASN- 112	2.8	166.84	H-Bond (Ligand Donor)	false
O27	ND2	ASN- 112	2.97	168.12	H-Bond (Protein Donor)	false
C07	CB	ALA- 113	4.03	0	Hydrophobic	false
N09	O	ALA- 113	2.82	120.36	H-Bond (Ligand Donor)	false
C11	CD2	TYR- 114	3.86	0	Hydrophobic	false
C14	CB	TYR- 114	4.23	0	Hydrophobic	false
C29	CZ	PHE- 129	4.07	0	Hydrophobic	false
C03	CD2	LEU- 132	4.09	0	Hydrophobic	false
C01	CG2	VAL- 137	3.62	0	Hydrophobic	false
C05	CB	HIS- 140	4.1	0	Hydrophobic	false
N09	OE2	GLU- 141	3.17	144.95	H-Bond (Ligand Donor)	false
N09	OE2	GLU- 141	3.17	0	Ionic (Ligand Cationic)	false
C01	CG2	ILE- 186	3.66	0	Hydrophobic	false
C02	CD1	ILE- 190	3.96	0	Hydrophobic	false
C29	CD2	LEU- 197	4.03	0	Hydrophobic	false
C02	CD2	LEU- 197	3.6	0	Hydrophobic	false
O23	NH1	ARG- 198	3.05	144.68	H-Bond (Protein Donor)	false
O23	NH2	ARG- 198	2.99	147.65	H-Bond (Protein Donor)	false
O21	NE2	HIS- 223	2.79	157.69	H-Bond (Protein Donor)	false
N28	O	HOH- 808	3.18	154.77	H-Bond (Ligand Donor)	false
O20	ZN	ZN- 9800	2.71	0	Metal Acceptor	false
O21	ZN	ZN- 9800	1.9	0	Metal Acceptor	false