scPDB - 3mlb entry

Protein Data Bank Entry:

PDB ID : 3mlb

Resolution :1.800 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	51 %
B	49 %

Ligand binding site composition:

B-Factor:	19.283
Number of residues:	48
Including
Standard Amino Acids:	45
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.394	2008.125

% Hydrophobic	% Polar
42.86	57.14
According to VolSite

Ligand :

HET Code:	LJZ
Formula:	C28H24Cl2N6O4
Molecular weight:	579.434 g/mol
DrugBank ID:	-
Buried Surface Area:	64.86 %
Polar Surface area:	141.77 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
13.9713	-36.1471	-14.1169

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
CAK	CD1	ILE- 7	4.45	0	Hydrophobic	false
CAL	CD1	ILE- 7	4.42	0	Hydrophobic	false
CAO	CG1	ILE- 7	4.09	0	Hydrophobic	false
CAP	CG1	ILE- 7	4.2	0	Hydrophobic	false
NBC	O	GLY- 8	3.38	165.68	H-Bond (Ligand Donor)	false
CAI	CD1	ILE- 21	3.87	0	Hydrophobic	false
CAK	CG2	ILE- 21	3.96	0	Hydrophobic	false
CAJ	CD1	ILE- 21	3.32	0	Hydrophobic	false
CAW	CE2	PHE- 103	4.24	0	Hydrophobic	false
CAX	CE2	PHE- 103	4.31	0	Hydrophobic	false
CAK	CG2	ILE- 104	3.76	0	Hydrophobic	false
CAL	CG2	ILE- 104	4.1	0	Hydrophobic	false
CAW	CG2	ILE- 105	4.39	0	Hydrophobic	false
CAX	CG2	ILE- 105	4.22	0	Hydrophobic	false
OAC	N	GLY- 106	3.33	155.41	H-Bond (Protein Donor)	false
OAD	N	GLY- 106	3.25	156.48	H-Bond (Protein Donor)	false
CLAE	CE	MET- 109	3.75	0	Hydrophobic	false
CLAF	CE	MET- 109	3.74	0	Hydrophobic	false
CAU	CE	MET- 109	4.29	0	Hydrophobic	false
CAV	CE	MET- 109	4.32	0	Hydrophobic	false
CAS	SD	MET- 109	3.93	0	Hydrophobic	false
CAT	SD	MET- 109	3.86	0	Hydrophobic	false
CLAE	CE1	TYR- 112	3.51	0	Hydrophobic	false
CLAF	CE1	TYR- 112	3.61	0	Hydrophobic	false
CAV	CE2	TYR- 112	3.66	0	Hydrophobic	false
CAX	CZ	TYR- 112	3.71	0	Hydrophobic	false
CBJ	CB	TYR- 112	4.47	0	Hydrophobic	false
CAW	CE2	TYR- 112	3.69	0	Hydrophobic	false
CAU	CH2	TRP- 116	3.78	0	Hydrophobic	false
CAV	CH2	TRP- 116	3.83	0	Hydrophobic	false
CAK	CG2	VAL- 131	4.42	0	Hydrophobic	false
CAJ	CG2	VAL- 131	3.91	0	Hydrophobic	false