scPDB - 2xc3 entry

Protein Data Bank Entry:

PDB ID : 2xc3

Resolution :1.500 Å

Experimental Method : X-ray

Deposition Date : 2010-04-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Steroid C26-monooxygenase
ID:	CP125_MYCTU
AC:	P9WPP1
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	1.14.13.141

Chains:

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

Ligand binding site composition:

B-Factor:	12.293
Number of residues:	36
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.579	1390.500

% Hydrophobic	% Polar
65.29	34.71
According to VolSite

Ligand :

HET Code:	RT8
Formula:	C24H28N4O2
Molecular weight:	404.505 g/mol
DrugBank ID:	-
Buried Surface Area:	59.56 %
Polar Surface area:	86.88 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	3
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
14.3707	44.9311	23.4995

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
C1	CD1	ILE- 97	4.39	0	Hydrophobic	false
C16	CD1	ILE- 97	4.16	0	Hydrophobic	false
C24	CB	ASP- 108	4.3	0	Hydrophobic	false
N4	O	ASP- 108	3	146.87	H-Bond (Ligand Donor)	false
C15	CG1	VAL- 111	4.09	0	Hydrophobic	false
C12	CG2	VAL- 111	4.06	0	Hydrophobic	false
C24	CG1	VAL- 111	3.77	0	Hydrophobic	false
C10	CG1	VAL- 115	3.62	0	Hydrophobic	false
C1	CD2	LEU- 117	3.46	0	Hydrophobic	false
C4	CB	THR- 201	4.08	0	Hydrophobic	false
C21	CB	PRO- 213	4.15	0	Hydrophobic	false
C23	CG	LYS- 214	3.55	0	Hydrophobic	false
C14	CB	SER- 217	4.45	0	Hydrophobic	false
C13	CD1	ILE- 221	3.9	0	Hydrophobic	false
C13	CE1	PHE- 260	3.62	0	Hydrophobic	false
C10	CG1	VAL- 263	3.7	0	Hydrophobic	false
C1	CE	MET- 264	4.32	0	Hydrophobic	false
C4	CB	VAL- 267	3.62	0	Hydrophobic	false
C1	CG2	VAL- 267	4.01	0	Hydrophobic	false
N3	O	HOH- 2339	2.93	156.44	H-Bond (Ligand Donor)	false