scPDB - 4v12 entry

Protein Data Bank Entry:

PDB ID : 4v12

Resolution :1.500 Å

Experimental Method : X-ray

Deposition Date : 2014-09-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	MaoC like domain protein
ID:	A0R724_MYCS2
AC:	A0R724
Organism:	Mycobacterium smegmatis 155)
Reign:	Bacteria
TaxID:	246196
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	20.205
Number of residues:	22
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.576	1960.875

% Hydrophobic	% Polar
53.18	46.82
According to VolSite

Ligand :

HET Code:	POG
Formula:	C21H44O8
Molecular weight:	424.569 g/mol
DrugBank ID:	-
Buried Surface Area:	55.88 %
Polar Surface area:	95.84 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	0
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	19

Mass center Coordinates

X	Y	Z
-7.774	14.8431	0.960231

Binding mode :

What is Poseview ?

2D View
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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
C1	CB	ALA- 70	3.77	0	Hydrophobic	false
C3	CE	MET- 71	3.84	0	Hydrophobic	false
C5	CE	MET- 71	3.63	0	Hydrophobic	false
OH	ND2	ASN- 74	3	154.51	H-Bond (Protein Donor)	false
C17	CG	PHE- 78	3.4	0	Hydrophobic	false
C17	CD1	TYR- 88	3.6	0	Hydrophobic	false
C16	CB	GLN- 90	3.72	0	Hydrophobic	false
C1	CD2	LEU- 142	3.77	0	Hydrophobic	false
C1	CB	THR- 144	4.49	0	Hydrophobic	false
C3	CG2	THR- 144	3.89	0	Hydrophobic	false
C16	CG2	THR- 144	4.02	0	Hydrophobic	false
C15	CG1	VAL- 146	4.42	0	Hydrophobic	false
C16	CG1	VAL- 146	4.44	0	Hydrophobic	false
C1	CE	MET- 262	3.78	0	Hydrophobic	false