scPDB - 1qhs entry

Protein Data Bank Entry:

PDB ID : 1qhs

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 1999-05-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Chloramphenicol 3-O phosphotransferase
ID:	CPT_STRVP
AC:	Q56148
Organism:	Streptomyces venezuelae
Reign:	Bacteria
TaxID:	953739
EC Number:	2.7.1

Chains:

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

Ligand binding site composition:

B-Factor:	38.003
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.773	1015.875

% Hydrophobic	% Polar
47.51	52.49
According to VolSite

Ligand :

HET Code:	CLM
Formula:	C11H11Cl2N2O5
Molecular weight:	322.121 g/mol
DrugBank ID:	DB00446
Buried Surface Area:	61.15 %
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
13.3078	52.59	35.021

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
C4	CB	SER- 12	4.3	0	Hydrophobic	false
C8	CG2	VAL- 36	3.71	0	Hydrophobic	false
N2	OD1	ASP- 37	2.79	141.06	H-Bond (Ligand Donor)	false
O4	OD2	ASP- 37	2.53	130.49	H-Bond (Ligand Donor)	false
O4	OD1	ASP- 37	3.08	153.32	H-Bond (Ligand Donor)	false
CL1	CD1	ILE- 40	3.95	0	Hydrophobic	false
C8	CD1	ILE- 40	3.68	0	Hydrophobic	false
C8	CD1	ILE- 54	3.66	0	Hydrophobic	false
CL1	CZ	PHE- 56	3.4	0	Hydrophobic	false
C10	CG1	VAL- 62	4.34	0	Hydrophobic	false
C8	CG1	VAL- 62	4.04	0	Hydrophobic	false
C6	CG2	VAL- 62	4.15	0	Hydrophobic	false
C4	CG2	VAL- 94	4.17	0	Hydrophobic	false
C10	CB	VAL- 94	3.86	0	Hydrophobic	false
C11	CG1	VAL- 94	4.04	0	Hydrophobic	false
C10	CD1	LEU- 96	3.57	0	Hydrophobic	false
C5	SD	MET- 140	3.7	0	Hydrophobic	false
O5	NE2	GLN- 144	2.88	158.39	H-Bond (Protein Donor)	false