scPDB - 2oz5 entry

Protein Data Bank Entry:

PDB ID : 2oz5

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2007-02-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein
ID:	P96830_MYCTO
AC:	P96830
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83331
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	10.090
Number of residues:	37
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.075	1245.375

% Hydrophobic	% Polar
50.68	49.32
According to VolSite

Ligand :

HET Code:	7XY
Formula:	C29H26ClN2O5S2
Molecular weight:	582.110 g/mol
DrugBank ID:	-
Buried Surface Area:	72.01 %
Polar Surface area:	143.23 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	4
Aromatic rings:	4
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
43.6037	78.1227	7.6931

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
CAP	CB	SER- 57	3.94	0	Hydrophobic	false
CAG	CD	ARG- 59	4.01	0	Hydrophobic	false
CAR	CG	GLU- 60	4.32	0	Hydrophobic	false
CAX	CG	PRO- 81	3.93	0	Hydrophobic	false
CAI	CD1	LEU- 83	3.8	0	Hydrophobic	false
CAG	CB	SER- 91	4.35	0	Hydrophobic	false
CAQ	CB	HIS- 94	3.49	0	Hydrophobic	false
CAJ	CG	GLU- 95	3.75	0	Hydrophobic	false
CLF	CE1	PHE- 98	3.78	0	Hydrophobic	false
CLF	CD2	LEU- 101	3.53	0	Hydrophobic	false
CLF	CE2	TYR- 125	3.87	0	Hydrophobic	false
CAO	CB	ALA- 162	4.34	0	Hydrophobic	false
OAB	N	ALA- 162	3.02	169.93	H-Bond (Protein Donor)	false
OAE	N	LYS- 164	3.15	152.99	H-Bond (Protein Donor)	false
OAE	N	ASP- 165	2.92	162.49	H-Bond (Protein Donor)	false
OAB	NH2	ARG- 166	2.95	156.72	H-Bond (Protein Donor)	false
OAA	N	ARG- 166	2.88	172.8	H-Bond (Protein Donor)	false
OAA	NE	ARG- 166	3.06	154.58	H-Bond (Protein Donor)	false
OAA	CZ	ARG- 166	3.97	0	Ionic (Protein Cationic)	false
SBB	CG	ARG- 166	3.69	0	Hydrophobic	false
CAM	CD2	LEU- 199	4.2	0	Hydrophobic	false
CAM	CD1	ILE- 203	3.67	0	Hydrophobic	false
CLF	CD2	LEU- 227	4.02	0	Hydrophobic	false
CAN	CG2	VAL- 231	3.98	0	Hydrophobic	false
CLF	CB	VAL- 231	3.88	0	Hydrophobic	false
CAM	CD2	LEU- 232	3.86	0	Hydrophobic	false
OAD	O	HOH- 382	2.59	157.88	H-Bond (Protein Donor)	false