scPDB - 4kub entry

Protein Data Bank Entry:

PDB ID : 4kub

Resolution :1.570 Å

Experimental Method : X-ray

Deposition Date : 2013-05-21

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:	18.638
Number of residues:	37
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.702	722.250

% Hydrophobic	% Polar
46.73	53.27
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	55.98 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
26.8864	-14.2065	-5.41127

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
C6P	CB	CYS- 29	4.05	0	Hydrophobic	false
CEP	CG	MET- 81	3.94	0	Hydrophobic	false
S1P	CG	MET- 81	3.45	0	Hydrophobic	false
N4P	O	MET- 81	2.73	173.68	H-Bond (Ligand Donor)	false
CEP	CG2	VAL- 83	4.02	0	Hydrophobic	false
CAP	CB	VAL- 83	4.35	0	Hydrophobic	false
O9P	N	VAL- 83	2.99	138.42	H-Bond (Protein Donor)	false
CAP	CD	ARG- 88	3.91	0	Hydrophobic	false
O5A	N	GLY- 89	2.73	165.49	H-Bond (Protein Donor)	false
O1A	N	GLY- 91	2.82	151.45	H-Bond (Protein Donor)	false
O4A	N	ALA- 93	2.88	158.02	H-Bond (Protein Donor)	false
CCP	CB	ALA- 93	3.92	0	Hydrophobic	false
CEP	CB	ALA- 93	3.92	0	Hydrophobic	false
O9A	NH2	ARG- 94	3.12	125	H-Bond (Protein Donor)	false
O2A	N	ARG- 94	2.8	160.36	H-Bond (Protein Donor)	false
C5B	CB	ARG- 94	4.28	0	Hydrophobic	false
O5P	ND2	ASN- 121	2.93	134.4	H-Bond (Protein Donor)	false
CDP	CB	ALA- 123	4.3	0	Hydrophobic	false
C1B	CB	LEU- 126	4.38	0	Hydrophobic	false
C1B	CB	LEU- 127	3.92	0	Hydrophobic	false
CCP	CD2	LEU- 127	4.26	0	Hydrophobic	false
CDP	CD2	LEU- 127	4.34	0	Hydrophobic	false
CEP	CD2	LEU- 127	4.29	0	Hydrophobic	false
S1P	CD2	LEU- 127	3.63	0	Hydrophobic	false
C5B	CD1	LEU- 127	3.41	0	Hydrophobic	false
S1P	CE2	TYR- 128	3.62	0	Hydrophobic	false
O4A	O	HOH- 303	2.61	149.23	H-Bond (Protein Donor)	false