scPDB - 2vor entry

Protein Data Bank Entry:

PDB ID : 2vor

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2008-02-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Folylpolyglutamate synthase
ID:	O53174_MYCTO
AC:	O53174
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:	37.906
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.892	1191.375

% Hydrophobic	% Polar
43.06	56.94
According to VolSite

Ligand :

HET Code:	ACP
Formula:	C11H14N5O12P3
Molecular weight:	501.176 g/mol
DrugBank ID:	DB03909
Buried Surface Area:	74.51 %
Polar Surface area:	310.64 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
2.48761	-28.7342	14.6085

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
O3A	N	GLY- 76	2.92	157.08	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 77	2.88	154.18	H-Bond (Protein Donor)	false
O1B	N	LYS- 77	3	157.16	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 77	2.88	0	Ionic (Protein Cationic)	false
O2B	NZ	LYS- 77	3.93	0	Ionic (Protein Cationic)	false
O2B	N	THR- 78	2.84	149.23	H-Bond (Protein Donor)	false
O2A	N	SER- 79	3.29	157.57	H-Bond (Protein Donor)	false
O2A	OG	SER- 79	2.61	178.08	H-Bond (Protein Donor)	false
N7	ND2	ASN- 303	2.96	172.77	H-Bond (Protein Donor)	false
N6	OD1	ASN- 303	3.12	155.67	H-Bond (Ligand Donor)	false
O1G	NH2	ARG- 340	3.17	145.47	H-Bond (Protein Donor)	false
O1A	NH2	ARG- 340	3.11	134.94	H-Bond (Protein Donor)	false
O1A	NE	ARG- 340	2.72	161.67	H-Bond (Protein Donor)	false
O1A	CZ	ARG- 340	3.34	0	Ionic (Protein Cationic)	false
C5'	CG	ARG- 340	4.42	0	Hydrophobic	false
C3'	CG	ARG- 340	3.63	0	Hydrophobic	false
O3'	OD1	ASP- 353	2.79	146.06	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 353	3.42	159.87	H-Bond (Ligand Donor)	false
O2'	OD2	ASP- 353	2.92	143.21	H-Bond (Ligand Donor)	false
O3'	N	ALA- 354	3.41	127.15	H-Bond (Protein Donor)	false