scPDB - 4kot entry

Protein Data Bank Entry:

PDB ID : 4kot

Resolution :1.550 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:	22.798
Number of residues:	27
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.422	361.125

% Hydrophobic	% Polar
51.40	48.60
According to VolSite

Ligand :

HET Code:	CE3
Formula:	C16H16N5O7S2
Molecular weight:	454.458 g/mol
DrugBank ID:	DB00493
Buried Surface Area:	58.29 %
Polar Surface area:	229.88 Å2

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

Mass center Coordinates

X	Y	Z
14.8673	2.51543	8.65537

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
S1	CB	PRO- 31	3.64	0	Hydrophobic	false
S	CG	PRO- 31	3.81	0	Hydrophobic	false
O5	NH1	ARG- 49	2.8	169.08	H-Bond (Protein Donor)	false
O6	NH2	ARG- 49	2.9	159.56	H-Bond (Protein Donor)	false
O5	CZ	ARG- 49	3.72	0	Ionic (Protein Cationic)	false
O6	CZ	ARG- 49	3.65	0	Ionic (Protein Cationic)	false
C11	CD2	LEU- 78	4.23	0	Hydrophobic	false
O6	N	ASN- 80	2.97	142.26	H-Bond (Protein Donor)	false
O4	N	MET- 81	3.05	169.23	H-Bond (Protein Donor)	false
C11	CB	MET- 81	3.99	0	Hydrophobic	false
C11	CG2	ILE- 115	3.98	0	Hydrophobic	false
C2	CB	SER- 116	4.21	0	Hydrophobic	false
C2	CE2	PHE- 118	3.95	0	Hydrophobic	false
O2	NH2	ARG- 141	3.25	160.07	H-Bond (Protein Donor)	false
S1	CB	ARG- 141	3.83	0	Hydrophobic	false
N4	O	HIS- 142	3.07	161.73	H-Bond (Ligand Donor)	false
S	CD2	LEU- 151	3.98	0	Hydrophobic	false
C2	CD1	LEU- 151	4.44	0	Hydrophobic	false
O3	O	HOH- 305	3.13	155.38	H-Bond (Protein Donor)	false