scPDB - 4e37 entry

Protein Data Bank Entry:

PDB ID : 4e37

Resolution :2.530 Å

Experimental Method : X-ray

Deposition Date : 2012-03-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Catalase
ID:	CATA_PSEAE
AC:	O52762
Organism:	Pseudomonas aeruginosa
Reign:	Bacteria
TaxID:	208964
EC Number:	1.11.1.6

Chains:

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

Ligand binding site composition:

B-Factor:	26.648
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.047	799.875

% Hydrophobic	% Polar
56.96	43.04
According to VolSite

Ligand :

HET Code:	NDP
Formula:	C21H26N7O17P3
Molecular weight:	741.389 g/mol
DrugBank ID:	DB02338
Buried Surface Area:	50.74 %
Polar Surface area:	404.9 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	5
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
19.002	-15.3887	-18.8367

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
C5N	CG	PRO- 131	3.52	0	Hydrophobic	false
O2D	NE2	HIS- 174	2.62	161.32	H-Bond (Ligand Donor)	false
N6A	OG	SER- 181	2.97	178.59	H-Bond (Ligand Donor)	false
O2X	NH2	ARG- 183	3.21	125.83	H-Bond (Protein Donor)	false
O2X	NH1	ARG- 183	2.54	159.85	H-Bond (Protein Donor)	false
O2X	CZ	ARG- 183	3.28	0	Ionic (Protein Cationic)	false
O2X	NE2	HIS- 193	3.23	148.83	H-Bond (Protein Donor)	false
C3N	CG1	VAL- 282	4.14	0	Hydrophobic	false
C3D	CG2	VAL- 282	4.08	0	Hydrophobic	false
N7N	O	TRP- 283	3.09	154.62	H-Bond (Ligand Donor)	false
O1N	N	HIS- 285	3.11	173.5	H-Bond (Protein Donor)	false
O3D	O	GLN- 423	3.04	132.78	H-Bond (Ligand Donor)	false
C5D	CB	ALA- 426	4.17	0	Hydrophobic	false
C2D	CB	LEU- 427	4.46	0	Hydrophobic	false
C5B	CD1	LEU- 430	3.66	0	Hydrophobic	false
C4D	CD1	LEU- 430	4.03	0	Hydrophobic	false
O7N	O	HOH- 727	3.13	152.26	H-Bond (Protein Donor)	false