scPDB - 4v0s entry

Protein Data Bank Entry:

PDB ID : 4v0s

Resolution :1.550 Å

Experimental Method : X-ray

Deposition Date : 2014-09-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	3-dehydroquinate dehydratase
ID:	AROQ_MYCTU
AC:	P9WPX7
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	4.2.1.10

Chains:

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

Ligand binding site composition:

B-Factor:	19.828
Number of residues:	28
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.650	307.125

% Hydrophobic	% Polar
50.55	49.45
According to VolSite

Ligand :

HET Code:	2HN
Formula:	C14H10F5O6
Molecular weight:	369.218 g/mol
DrugBank ID:	-
Buried Surface Area:	74.21 %
Polar Surface area:	117.89 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	2
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
20.7268	22.2098	13.5572

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
OAB	ND2	ASN- 12	3.04	158.09	H-Bond (Protein Donor)	false
OAE	ND2	ASN- 12	3.19	129.86	H-Bond (Protein Donor)	false
CAQ	CB	ASN- 12	3.83	0	Hydrophobic	false
FAI	CD1	LEU- 13	4.38	0	Hydrophobic	false
CAX	CD2	LEU- 13	4.13	0	Hydrophobic	false
FAK	CD1	LEU- 13	3.65	0	Hydrophobic	false
FAG	CB	ARG- 15	3.68	0	Hydrophobic	false
FAK	CD1	LEU- 16	3.88	0	Hydrophobic	false
CAR	CD1	LEU- 16	4.24	0	Hydrophobic	false
FAI	CB	LEU- 16	3.52	0	Hydrophobic	false
FAG	CB	ARG- 19	3.58	0	Hydrophobic	false
FAH	CD	ARG- 19	3.49	0	Hydrophobic	false
FAK	CD1	TYR- 24	3.89	0	Hydrophobic	false
FAH	CE2	TYR- 24	4.15	0	Hydrophobic	false
FAJ	CZ	TYR- 24	3.51	0	Hydrophobic	false
CAL	CE1	TYR- 24	3.36	0	Hydrophobic	false
FAI	CB	TYR- 24	4.18	0	Hydrophobic	false
DuAr	DuAr	TYR- 24	3.75	0	Aromatic Face/Face	false
OAF	OD1	ASN- 75	2.8	126.66	H-Bond (Ligand Donor)	false
OAC	ND2	ASN- 75	2.91	150.98	H-Bond (Protein Donor)	false
FAK	CD1	ILE- 102	3.61	0	Hydrophobic	false
OAC	N	ILE- 102	2.8	161.48	H-Bond (Protein Donor)	false
OAA	N	SER- 103	2.92	164.39	H-Bond (Protein Donor)	false
OAA	OG	SER- 103	2.67	173.2	H-Bond (Protein Donor)	false
CAM	CG1	VAL- 105	3.83	0	Hydrophobic	false