scPDB - 4kou entry

Protein Data Bank Entry:

PDB ID : 4kou

Resolution :1.600 Å

Experimental Method : X-ray

Deposition Date : 2013-05-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein
ID:	Q9HV14_PSEAE
AC:	Q9HV14
Organism:	Pseudomonas aeruginosa
Reign:	Bacteria
TaxID:	208964
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	23.534
Number of residues:	25
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.296	337.500

% Hydrophobic	% Polar
49.00	51.00
According to VolSite

Ligand :

HET Code:	C04
Formula:	C16H13N5O7S2
Molecular weight:	451.434 g/mol
DrugBank ID:	DB00671
Buried Surface Area:	49.82 %
Polar Surface area:	243.71 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	2
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
13.5855	1.11883	8.7612

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
S1	CB	PRO- 31	3.68	0	Hydrophobic	false
S2	CG	PRO- 31	3.82	0	Hydrophobic	false
O6	CZ	ARG- 49	3.72	0	Ionic (Protein Cationic)	false
O7	CZ	ARG- 49	3.69	0	Ionic (Protein Cationic)	false
O6	NH1	ARG- 49	2.95	166.22	H-Bond (Protein Donor)	false
O7	NH2	ARG- 49	2.84	175.86	H-Bond (Protein Donor)	false
O6	N	ASN- 80	3.03	145.29	H-Bond (Protein Donor)	false
C15	CB	SER- 116	4.1	0	Hydrophobic	false
S2	CZ	PHE- 118	4.14	0	Hydrophobic	false
C15	CE2	PHE- 118	4.18	0	Hydrophobic	false
S1	CB	ARG- 141	3.73	0	Hydrophobic	false
O2	NE	ARG- 141	3.21	176.7	H-Bond (Protein Donor)	false
O5	CZ	ARG- 141	3.75	0	Ionic (Protein Cationic)	false
N5	O	HIS- 142	3.11	169.37	H-Bond (Ligand Donor)	false
S2	CD2	LEU- 151	3.92	0	Hydrophobic	false
C15	CD1	LEU- 151	4.03	0	Hydrophobic	false