scPDB - 4asj entry

Protein Data Bank Entry:

PDB ID : 4asj

Resolution :2.250 Å

Experimental Method : X-ray

Deposition Date : 2012-05-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Glucose-1-phosphate thymidylyltransferase
ID:	Q9HU22_PSEAE
AC:	Q9HU22
Organism:	Pseudomonas aeruginosa
Reign:	Bacteria
TaxID:	208964
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	32.166
Number of residues:	30
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	CL

Cavity properties

Ligandability	Volume (Å3)
0.959	634.500

% Hydrophobic	% Polar
43.09	56.91
According to VolSite

Ligand :

HET Code:	N6A
Formula:	C18H18N4O4S
Molecular weight:	386.425 g/mol
DrugBank ID:	-
Buried Surface Area:	58.85 %
Polar Surface area:	121.19 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
22.7324	22.6207	58.6711

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
CAT	CB	SER- 41	3.67	0	Hydrophobic	false
CAJ	CD2	LEU- 45	3.97	0	Hydrophobic	false
CAZ	CD1	LEU- 45	3.66	0	Hydrophobic	false
CAB	CD1	TYR- 114	4.03	0	Hydrophobic	false
OAC	N	GLY- 115	3.17	158.69	H-Bond (Protein Donor)	false
CAX	CB	HIS- 119	4.26	0	Hydrophobic	false
CAB	CG1	VAL- 250	4.26	0	Hydrophobic	false
CAR	CG1	VAL- 250	3.68	0	Hydrophobic	false
OAA	N	ALA- 251	2.8	166.24	H-Bond (Protein Donor)	false
CAT	CB	ALA- 251	3.67	0	Hydrophobic	false
CAZ	CG2	ILE- 256	4.19	0	Hydrophobic	false
CAY	CG1	ILE- 256	4.21	0	Hydrophobic	false
CAK	CD1	ILE- 256	3.57	0	Hydrophobic	false
CAZ	CB	ARG- 259	4.05	0	Hydrophobic	false
CAU	CD	ARG- 259	4.05	0	Hydrophobic	false
CAZ	CG	GLN- 260	4.39	0	Hydrophobic	false
NAD	O	HOH- 2060	2.6	146.93	H-Bond (Ligand Donor)	false