scPDB - 3v1u entry

Protein Data Bank Entry:

PDB ID : 3v1u

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2011-12-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	3-oxoacyl-(Acyl-carrier-protein) reductase
ID:	O53665_MYCTO
AC:	O53665
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83331
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	43.687
Number of residues:	26
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.956	745.875

% Hydrophobic	% Polar
46.61	53.39
According to VolSite

Ligand :

HET Code:	HXC
Formula:	C27H42N7O17P3S
Molecular weight:	861.645 g/mol
DrugBank ID:	DB02563
Buried Surface Area:	33.6 %
Polar Surface area:	429.68 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	24

Mass center Coordinates

X	Y	Z
55.1938	-16.0659	-34.958

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
CM4	CG2	THR- 299	3.56	0	Hydrophobic	false
NP1	OD2	ASP- 301	3.38	147.15	H-Bond (Ligand Donor)	false
O21	NZ	LYS- 302	3.86	0	Ionic (Protein Cationic)	false
O22	NZ	LYS- 302	2.96	0	Ionic (Protein Cationic)	false
O22	NZ	LYS- 302	2.96	142.98	H-Bond (Protein Donor)	false
O21	N	LEU- 303	2.69	160.22	H-Bond (Protein Donor)	false
CP8	CG	LEU- 303	3.82	0	Hydrophobic	false
O21	ND2	ASN- 306	2.63	141.55	H-Bond (Protein Donor)	false
OP1	ND2	ASN- 354	2.59	135.83	H-Bond (Protein Donor)	false
CM4	CE1	TYR- 360	4.3	0	Hydrophobic	false
CP1	CG2	ILE- 401	4.36	0	Hydrophobic	false
CM3	C3N	NAD- 501	3.65	0	Hydrophobic	false
CM6	C2D	NAD- 501	3.86	0	Hydrophobic	false