scPDB - 3u9f entry

Protein Data Bank Entry:

PDB ID : 3u9f

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 2011-10-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Chloramphenicol acetyltransferase
ID:	CAT_ECOLX
AC:	P62577
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	562
EC Number:	2.3.1.28

Chains:

Chain Name:	Percentage of Residues within binding site
M	65 %
N	35 %

Ligand binding site composition:

B-Factor:	58.504
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.170	1505.250

% Hydrophobic	% Polar
57.62	42.38
According to VolSite

Ligand :

HET Code:	CLM
Formula:	C11H11Cl2N2O5
Molecular weight:	322.121 g/mol
DrugBank ID:	DB00446
Buried Surface Area:	62.66 %
Polar Surface area:	123.99 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	1
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
6.3367	100.481	83.7144

Binding mode :

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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
C8	SG	CYS- 31	3.71	0	Hydrophobic	false
CL1	SG	CYS- 91	4.4	0	Hydrophobic	false
CL1	CG2	THR- 93	4.13	0	Hydrophobic	false
C4	CG2	THR- 93	4.19	0	Hydrophobic	false
C1	CE2	PHE- 102	4.5	0	Hydrophobic	false
C4	CE2	PHE- 102	4.23	0	Hydrophobic	false
C1	CB	SER- 104	3.92	0	Hydrophobic	false
O2	OH	TYR- 133	2.83	164.92	H-Bond (Protein Donor)	false
CL2	CZ	TYR- 133	4.03	0	Hydrophobic	false
CL2	CZ	PHE- 134	4.01	0	Hydrophobic	false
CL1	CD2	PHE- 144	3.69	0	Hydrophobic	false
CL2	CE2	PHE- 144	4.04	0	Hydrophobic	false
C4	CB	SER- 146	3.97	0	Hydrophobic	false
C5	CB	SER- 146	4.45	0	Hydrophobic	false
C7	CD1	LEU- 158	4.01	0	Hydrophobic	false
C11	CD2	LEU- 158	4.39	0	Hydrophobic	false
C11	CG1	VAL- 170	3.97	0	Hydrophobic	false
O4	NE2	HIS- 193	2.79	154.89	H-Bond (Ligand Donor)	false