scPDB - 3mla entry

Protein Data Bank Entry:

PDB ID : 3mla

Resolution :1.750 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:	Probable nicotinate-nucleotide adenylyltransferase
ID:	NADD_BACAC
AC:	C3L5T6
Organism:	Bacillus anthracis
Reign:	Bacteria
TaxID:	568206
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	76 %
B	24 %

Ligand binding site composition:

B-Factor:	24.662
Number of residues:	40
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.335	2133.000

% Hydrophobic	% Polar
44.62	55.38
According to VolSite

Ligand :

HET Code:	JJZ
Formula:	C25H20ClN3O2
Molecular weight:	429.898 g/mol
DrugBank ID:	-
Buried Surface Area:	64.46 %
Polar Surface area:	70.56 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
12.1952	-32.8613	-12.731

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
CAC	CG1	ILE- 7	3.28	0	Hydrophobic	false
CAB	CD1	ILE- 7	3.28	0	Hydrophobic	false
NAJ	O	GLY- 8	2.79	129.81	H-Bond (Ligand Donor)	false
CLAF	CD1	ILE- 21	4.03	0	Hydrophobic	false
CAA	CD1	ILE- 21	3.54	0	Hydrophobic	false
CAL	CE2	PHE- 103	4.01	0	Hydrophobic	false
CAH	CG2	ILE- 104	4.17	0	Hydrophobic	false
CAM	CG2	ILE- 105	4.5	0	Hydrophobic	false
CBD	CE	MET- 109	3.45	0	Hydrophobic	false
CAU	SD	MET- 109	3.47	0	Hydrophobic	false
CAX	SD	MET- 109	3.51	0	Hydrophobic	false
CBA	CE	MET- 109	3.54	0	Hydrophobic	false
CAV	SD	MET- 109	3.45	0	Hydrophobic	false
CBC	SD	MET- 109	3.22	0	Hydrophobic	false
CBC	SD	MET- 109	3.23	0	Hydrophobic	false
CAZ	CB	TYR- 112	4.41	0	Hydrophobic	false
CBB	CB	TYR- 112	4	0	Hydrophobic	false
CAW	CD1	TYR- 112	3.49	0	Hydrophobic	false
CAL	CE2	TYR- 112	3.61	0	Hydrophobic	false
CAW	CB	TYR- 112	3.6	0	Hydrophobic	false
CAY	CB	LYS- 115	4	0	Hydrophobic	false
CAM	CH2	TRP- 116	3.93	0	Hydrophobic	false
CAQ	CZ2	TRP- 116	3.85	0	Hydrophobic	false
CAR	CB	TRP- 116	4.48	0	Hydrophobic	false
CLAF	CB	VAL- 131	4.31	0	Hydrophobic	false