scPDB - 5kf2 entry

Protein Data Bank Entry:

PDB ID : 5kf2

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2016-06-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Predicted acetyltransferase
ID:	Q97ML2_CLOAB
AC:	Q97ML2
Organism:	Clostridium acetobutylicum
Reign:	Bacteria
TaxID:	272562
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	28.220
Number of residues:	22
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.331	448.875

% Hydrophobic	% Polar
56.39	43.61
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	55.87 %
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
22.7777	15.8123	8.71713

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	CE1	PHE- 189	3.84	0	Hydrophobic	false
C6P	CH2	TRP- 193	3.91	0	Hydrophobic	false
N4P	O	ILE- 253	2.82	162.7	H-Bond (Ligand Donor)	false
CDP	CG1	ILE- 255	3.95	0	Hydrophobic	false
O9P	N	ILE- 255	2.97	153.29	H-Bond (Protein Donor)	false
CAP	CD	ARG- 260	3.86	0	Hydrophobic	false
O4A	N	LYS- 261	3.1	164.23	H-Bond (Protein Donor)	false
O5A	N	LYS- 261	3.42	131.64	H-Bond (Protein Donor)	false
O5B	N	GLY- 263	2.98	154.67	H-Bond (Protein Donor)	false
O5A	N	GLY- 265	3.16	143.98	H-Bond (Protein Donor)	false
O2A	N	ARG- 266	2.67	172.44	H-Bond (Protein Donor)	false
CEP	CD1	ILE- 293	4.42	0	Hydrophobic	false
CCP	CZ	PHE- 296	4.1	0	Hydrophobic	false
CEP	CE2	PHE- 296	4.26	0	Hydrophobic	false
O5A	O	HOH- 541	2.65	173.58	H-Bond (Protein Donor)	false