scPDB - 4q4k entry

Protein Data Bank Entry:

PDB ID : 4q4k

Resolution :1.440 Å

Experimental Method : X-ray

Deposition Date : 2014-04-14

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:	Q9HWH9_PSEAE
AC:	Q9HWH9
Organism:	Pseudomonas aeruginosa
Reign:	Bacteria
TaxID:	208964
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	15.934
Number of residues:	46
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.035	756.000

% Hydrophobic	% Polar
36.61	63.39
According to VolSite

Ligand :

HET Code:	FMN
Formula:	C17H19N4O9P
Molecular weight:	454.328 g/mol
DrugBank ID:	DB03247
Buried Surface Area:	76.65 %
Polar Surface area:	217.05 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-38.415	21.2597	111.908

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
C2'	CB	ALA- 18	3.67	0	Hydrophobic	false
C6	CB	MET- 20	3.28	0	Hydrophobic	false
C7	CG	MET- 20	3.46	0	Hydrophobic	false
C7M	SD	MET- 20	3.68	0	Hydrophobic	false
C8	SD	MET- 20	3.58	0	Hydrophobic	false
C9A	CG	MET- 20	3.62	0	Hydrophobic	false
O4	N	LEU- 21	2.77	161.18	H-Bond (Protein Donor)	false
C7M	CG2	VAL- 23	3.66	0	Hydrophobic	false
N3	OD1	ASN- 69	2.91	153.73	H-Bond (Ligand Donor)	false
O3'	NE2	GLN- 176	3	146.79	H-Bond (Protein Donor)	false
C5'	CB	ALA- 180	3.4	0	Hydrophobic	false
O5'	N	GLY- 181	3.35	144.19	H-Bond (Protein Donor)	false
O2P	N	GLY- 181	3.37	154.98	H-Bond (Protein Donor)	false
C3'	CB	ALA- 216	4.41	0	Hydrophobic	false
C5'	CB	ALA- 216	4.08	0	Hydrophobic	false
O1P	N	GLY- 218	2.88	165.72	H-Bond (Protein Donor)	false
O3P	N	GLY- 239	2.88	171.2	H-Bond (Protein Donor)	false
O2P	N	THR- 240	2.95	154.3	H-Bond (Protein Donor)	false
O2P	OG1	THR- 240	2.63	154.98	H-Bond (Protein Donor)	false
C7M	CG2	VAL- 243	4.23	0	Hydrophobic	false
C7M	CZ	TYR- 254	4.35	0	Hydrophobic	false
C7M	CB	TRP- 325	3.48	0	Hydrophobic	false
O3P	O	HOH- 503	2.75	158.68	H-Bond (Protein Donor)	false
O3P	O	HOH- 513	2.68	179.96	H-Bond (Protein Donor)	false