scPDB - 3rv7 entry

Protein Data Bank Entry:

PDB ID : 3rv7

Resolution :2.500 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
C	100 %

Ligand binding site composition:

B-Factor:	44.334
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.041	1188.000

% Hydrophobic	% Polar
36.36	63.64
According to VolSite

Ligand :

HET Code:	RVB
Formula:	C13H12O6
Molecular weight:	264.231 g/mol
DrugBank ID:	-
Buried Surface Area:	70.08 %
Polar Surface area:	109.72 Å2

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

Mass center Coordinates

X	Y	Z
-4.56979	3.41432	29.9853

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
C5	CG2	ILE- 207	4.14	0	Hydrophobic	false
C10	CB	PRO- 251	3.9	0	Hydrophobic	false
C10	CB	LEU- 268	3.93	0	Hydrophobic	false
C11	CB	LEU- 268	4.33	0	Hydrophobic	false
C10	CG2	THR- 361	3.65	0	Hydrophobic	false
C4	CG2	THR- 361	4.22	0	Hydrophobic	false
OA	OH	TYR- 385	2.96	165.77	H-Bond (Protein Donor)	false
C4	CD1	LEU- 404	4.03	0	Hydrophobic	false
C1	CD2	LEU- 404	3.68	0	Hydrophobic	false
C2	CD1	LEU- 404	3.67	0	Hydrophobic	false
O2	NH2	ARG- 405	3.06	126.96	H-Bond (Protein Donor)	false
DuAr	NZ	LYS- 438	3.53	10.83	Pi/Cation	false
C2	CD	LYS- 438	3.78	0	Hydrophobic	false