scPDB - 4c6u entry

Protein Data Bank Entry:

PDB ID : 4c6u

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2013-09-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	3-oxoacyl-ACP synthase
ID:	I6Y8T4_MYCTU
AC:	I6Y8T4
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	46.775
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.335	428.625

% Hydrophobic	% Polar
62.99	37.01
According to VolSite

Ligand :

HET Code:	TLG
Formula:	C12H13O3S
Molecular weight:	237.295 g/mol
DrugBank ID:	-
Buried Surface Area:	77.43 %
Polar Surface area:	82.5 Å2

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

Mass center Coordinates

X	Y	Z
-18.5969	34.6136	-31.2027

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
C14	CB	ALA- 215	4.05	0	Hydrophobic	false
C14	CD2	PHE- 237	4.13	0	Hydrophobic	false
C1	CB	PRO- 280	4.17	0	Hydrophobic	false
C3	CG	PRO- 280	3.51	0	Hydrophobic	false
O11	NE2	HIS- 311	3.02	167.49	H-Bond (Protein Donor)	false
C14	CG2	THR- 315	3.53	0	Hydrophobic	false
O11	NE2	HIS- 345	2.92	164.59	H-Bond (Protein Donor)	false
S	CB	PHE- 402	4.09	0	Hydrophobic	false
C14	CZ	PHE- 404	3.27	0	Hydrophobic	false