scPDB - 3rv6 entry

Protein Data Bank Entry:

PDB ID : 3rv6

Resolution :2.040 Å

Experimental Method : X-ray

Deposition Date : 2011-05-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Salicylate synthase
ID:	MBTI_MYCTU
AC:	P9WFX1
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:	25.843
Number of residues:	38
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
1.185	921.375

% Hydrophobic	% Polar
48.35	51.65
According to VolSite

Ligand :

HET Code:	VAE
Formula:	C16H10O6
Molecular weight:	298.247 g/mol
DrugBank ID:	-
Buried Surface Area:	77.59 %
Polar Surface area:	109.72 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
12.0061	42.2333	29.9316

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
C4	CG1	ILE- 207	4.36	0	Hydrophobic	false
C5	CG2	ILE- 207	3.52	0	Hydrophobic	false
C14	CB	LEU- 268	4.2	0	Hydrophobic	false
C10	CG2	THR- 271	4.24	0	Hydrophobic	false
C11	CB	GLU- 294	4.08	0	Hydrophobic	false
C12	CB	GLU- 297	3.61	0	Hydrophobic	false
C13	CB	HIS- 298	3.92	0	Hydrophobic	false
C4	CG2	THR- 361	4.36	0	Hydrophobic	false
C14	CG2	THR- 361	4.5	0	Hydrophobic	false
C5	CB	ALA- 362	4.42	0	Hydrophobic	false
OB	OH	TYR- 385	2.55	172.38	H-Bond (Protein Donor)	false
C6	CD2	LEU- 404	3.99	0	Hydrophobic	false
C2	CD1	LEU- 404	3.62	0	Hydrophobic	false
OB	N	GLY- 419	2.82	149.33	H-Bond (Protein Donor)	false
O2	NZ	LYS- 438	2.83	147.92	H-Bond (Protein Donor)	false
OB'	NZ	LYS- 438	3.06	136.83	H-Bond (Protein Donor)	false
OB'	NZ	LYS- 438	3.06	0	Ionic (Protein Cationic)	false
C2	CD	LYS- 438	3.69	0	Hydrophobic	false
OA'	O	HOH- 598	2.88	179.96	H-Bond (Protein Donor)	false