scPDB - 3lnb entry

Protein Data Bank Entry:

PDB ID : 3lnb

Resolution :2.010 Å

Experimental Method : X-ray

Deposition Date : 2010-02-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	N-acetyltransferase family protein
ID:	Q81R98_BACAN
AC:	Q81R98
Organism:	Bacillus anthracis
Reign:	Bacteria
TaxID:	1392
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	17.442
Number of residues:	41
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.311	951.750

% Hydrophobic	% Polar
57.09	42.91
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	55.23 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
10.9734	34.708	-18.0279

Binding mode :

What is Poseview ?

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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
C6P	CZ	PHE- 38	4.03	0	Hydrophobic	false
S1P	CZ	PHE- 38	3.88	0	Hydrophobic	false
S1P	CB	LEU- 68	4.43	0	Hydrophobic	false
C2P	SG	CYS- 69	3.28	0	Hydrophobic	false
S1P	CB	CYS- 69	3.42	0	Hydrophobic	false
C2P	CG2	VAL- 94	4.31	0	Hydrophobic	false
C2P	CB	HIS- 108	4.29	0	Hydrophobic	false
CDP	CB	ALA- 127	4.41	0	Hydrophobic	false
CEP	CB	ALA- 127	4.36	0	Hydrophobic	false
C6P	CB	ALA- 127	3.83	0	Hydrophobic	false
CDP	CB	SER- 128	3.42	0	Hydrophobic	false
O9P	N	SER- 128	2.98	159.04	H-Bond (Protein Donor)	false
O9P	OG	SER- 128	2.68	162.23	H-Bond (Protein Donor)	false
C6P	CZ	PHE- 216	4.17	0	Hydrophobic	false
S1P	CZ	PHE- 216	3.51	0	Hydrophobic	false
C1B	CD1	ILE- 221	4.37	0	Hydrophobic	false
CEP	CG1	ILE- 221	4.2	0	Hydrophobic	false
CDP	SG	CYS- 223	3.59	0	Hydrophobic	false
O4A	NE2	HIS- 230	3.19	164.71	H-Bond (Protein Donor)	false
O5A	NE2	HIS- 230	3.05	126.82	H-Bond (Protein Donor)	false
C5B	CB	SER- 232	4.36	0	Hydrophobic	false
CCP	CB	SER- 232	4.5	0	Hydrophobic	false
O5A	OG	SER- 232	2.53	164.56	H-Bond (Protein Donor)	false
C1B	CG2	THR- 234	4.12	0	Hydrophobic	false
C4B	CG2	THR- 234	3.58	0	Hydrophobic	false
O8A	OG1	THR- 234	2.8	166.78	H-Bond (Protein Donor)	false
O8A	ND2	ASN- 237	2.95	175.18	H-Bond (Protein Donor)	false
C5B	CB	THR- 239	4.37	0	Hydrophobic	false
O4A	NZ	LYS- 246	2.68	0	Ionic (Protein Cationic)	false
O7A	NZ	LYS- 248	2.76	150.12	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 248	2.97	152.73	H-Bond (Protein Donor)	false
O7A	NZ	LYS- 248	2.76	0	Ionic (Protein Cationic)	false
O9A	NZ	LYS- 248	3.99	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 248	2.97	0	Ionic (Protein Cationic)	false