scPDB - 4jv3 entry

Protein Data Bank Entry:

PDB ID : 4jv3

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2013-03-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Beta-ketoacyl synthase
ID:	Q2YQQ9_BRUA2
AC:	Q2YQQ9
Organism:	Brucella abortus
Reign:	Bacteria
TaxID:	359391
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	15.314
Number of residues:	36
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.132	344.250

% Hydrophobic	% Polar
55.88	44.12
According to VolSite

Ligand :

HET Code:	N32
Formula:	C24H26NO6
Molecular weight:	424.466 g/mol
DrugBank ID:	-
Buried Surface Area:	56.82 %
Polar Surface area:	126.76 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	4
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
9.66532	-5.41274	14.5098

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
C1	CE	MET- 202	3.92	0	Hydrophobic	false
C18	CB	ALA- 204	4.2	0	Hydrophobic	false
N28	O	VAL- 268	2.78	170.88	H-Bond (Ligand Donor)	false
C1	CG2	VAL- 268	3.9	0	Hydrophobic	false
O33	NE2	HIS- 296	2.75	156.61	H-Bond (Protein Donor)	false
O20	OG1	THR- 300	2.91	140.2	H-Bond (Protein Donor)	false
C3	CB	THR- 300	4.14	0	Hydrophobic	false
O19	N	ALA- 302	2.87	156.85	H-Bond (Protein Donor)	false
C2	CB	ALA- 302	4.2	0	Hydrophobic	false
O32	NE2	HIS- 333	3.33	120.77	H-Bond (Protein Donor)	false
O33	NE2	HIS- 333	2.61	172.92	H-Bond (Protein Donor)	false
C26	CB	PHE- 391	4.3	0	Hydrophobic	false