scPDB - 3r1k entry

Protein Data Bank Entry:

PDB ID : 3r1k

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2011-03-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	N-acetyltransferase Eis
ID:	EIS_MYCTU
AC:	P9WFK7
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	29.811
Number of residues:	32
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.061	1238.625

% Hydrophobic	% Polar
46.05	53.95
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	54.59 %
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
19.8704	-24.4243	50.2899

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	CB	SER- 23	4.14	0	Hydrophobic	false
C6P	CE2	PHE- 24	3.84	0	Hydrophobic	false
C2P	CE2	PHE- 24	4.28	0	Hydrophobic	false
CDP	CG1	VAL- 85	4.29	0	Hydrophobic	false
C2P	CB	VAL- 85	4.46	0	Hydrophobic	false
N4P	O	VAL- 85	2.98	134.31	H-Bond (Ligand Donor)	false
CDP	CG2	VAL- 87	4.25	0	Hydrophobic	false
O9P	N	VAL- 87	2.72	174.14	H-Bond (Protein Donor)	false
C2B	CD	ARG- 93	4.11	0	Hydrophobic	false
O4A	N	ARG- 93	2.73	173.01	H-Bond (Protein Donor)	false
O4A	NE	ARG- 93	3.08	144.67	H-Bond (Protein Donor)	false
O4A	NH2	ARG- 93	3.22	134.91	H-Bond (Protein Donor)	false
O4A	CZ	ARG- 93	3.57	0	Ionic (Protein Cationic)	false
O1A	N	GLY- 95	2.86	147.75	H-Bond (Protein Donor)	false
O5A	N	LEU- 97	3.2	159.43	H-Bond (Protein Donor)	false
CDP	CD1	LEU- 97	4.19	0	Hydrophobic	false
CCP	CD2	LEU- 97	3.86	0	Hydrophobic	false
O9A	CZ	ARG- 98	3.7	0	Ionic (Protein Cationic)	false
O9A	NH2	ARG- 98	2.94	147.4	H-Bond (Protein Donor)	false
O2A	N	ARG- 98	3.03	161.9	H-Bond (Protein Donor)	false
O5P	OG	SER- 121	2.79	166.23	H-Bond (Protein Donor)	false
C2P	CB	SER- 121	3.73	0	Hydrophobic	false
N6A	OE2	GLU- 122	2.91	163.24	H-Bond (Ligand Donor)	false
CEP	CD1	ILE- 125	3.85	0	Hydrophobic	false
S1P	CE2	TYR- 126	3.57	0	Hydrophobic	false
C4B	CD	ARG- 128	3.8	0	Hydrophobic	false
C5B	CZ	PHE- 129	4.43	0	Hydrophobic	false
O5A	O	HOH- 421	2.59	152.95	H-Bond (Protein Donor)	false