scPDB - 4a0z entry

Protein Data Bank Entry:

PDB ID : 4a0z

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2011-09-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Transcription factor FapR
ID:	Q2FZ56_STAA8
AC:	Q2FZ56
Organism:	Staphylococcus aureus
Reign:	Bacteria
TaxID:	93061
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	40 %
B	60 %

Ligand binding site composition:

B-Factor:	40.251
Number of residues:	37
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.845	459.000

% Hydrophobic	% Polar
46.32	53.68
According to VolSite

Ligand :

HET Code:	MLC
Formula:	C24H33N7O19P3S
Molecular weight:	848.541 g/mol
DrugBank ID:	DB04524
Buried Surface Area:	50.14 %
Polar Surface area:	469.81 Å2

Number of
H-Bond Acceptors:	24
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	5
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	22

Mass center Coordinates

X	Y	Z
1.83126	10.9973	1.57217

Binding mode :

What is Poseview ?

2D View
3D View

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
S	CE2	PHE- 103	4.02	0	Hydrophobic	false
CM2	CZ	PHE- 103	4.03	0	Hydrophobic	false
CP1	CG2	ILE- 108	4.09	0	Hydrophobic	false
OM3	NE	ARG- 110	2.82	164.24	H-Bond (Protein Donor)	false
OM4	NE	ARG- 110	3.37	134.67	H-Bond (Protein Donor)	false
OM4	NH2	ARG- 110	2.89	156.82	H-Bond (Protein Donor)	false
OM3	CZ	ARG- 110	3.68	0	Ionic (Protein Cationic)	false
OM4	CZ	ARG- 110	3.55	0	Ionic (Protein Cationic)	false
OM3	N	GLY- 111	2.97	156.01	H-Bond (Protein Donor)	false
OM2	ND2	ASN- 119	2.99	157.95	H-Bond (Protein Donor)	false
CM2	CG2	VAL- 123	3.52	0	Hydrophobic	false
N3	OG1	THR- 130	3.33	142.55	H-Bond (Protein Donor)	false
C1'	CG2	THR- 130	4.13	0	Hydrophobic	false
CP8	CD1	LEU- 132	4.22	0	Hydrophobic	false
CP4	CB	LEU- 132	4.19	0	Hydrophobic	false
S	CD2	LEU- 132	3.92	0	Hydrophobic	false
NP1	O	THR- 133	2.85	148.81	H-Bond (Ligand Donor)	false
CM2	CB	THR- 133	4.42	0	Hydrophobic	false
NP2	O	PHE- 140	3.2	124.42	H-Bond (Ligand Donor)	false
CP4	CB	PHE- 140	3.9	0	Hydrophobic	false
OP3	O	ILE- 141	3.12	158.65	H-Bond (Ligand Donor)	false
O2'	NZ	LYS- 143	2.88	125.38	H-Bond (Protein Donor)	false
O3'	NZ	LYS- 143	2.98	152.25	H-Bond (Protein Donor)	false
OP2	NZ	LYS- 143	2.81	157.1	H-Bond (Protein Donor)	false
CP4	CG	LYS- 143	4.48	0	Hydrophobic	false
O33	NZ	LYS- 143	3.44	0	Ionic (Protein Cationic)	false
O11	NZ	LYS- 162	3.24	143.77	H-Bond (Protein Donor)	false
O21	NZ	LYS- 162	2.53	137.66	H-Bond (Protein Donor)	false
O11	NZ	LYS- 162	3.24	0	Ionic (Protein Cationic)	false
O21	NZ	LYS- 162	2.53	0	Ionic (Protein Cationic)	false
C1'	CE2	PHE- 185	4.23	0	Hydrophobic	false
CP9	CG	PHE- 185	3.54	0	Hydrophobic	false
CP8	CE2	PHE- 185	3.78	0	Hydrophobic	false
C4'	CZ	PHE- 185	3.72	0	Hydrophobic	false
CPB	CD1	PHE- 185	4.15	0	Hydrophobic	false
C1'	CB	ASP- 187	4.33	0	Hydrophobic	false
N7	NE	ARG- 189	3.05	135.01	H-Bond (Protein Donor)	false
OP1	O	HOH- 2059	2.83	158.46	H-Bond (Protein Donor)	false
OM4	O	HOH- 2060	3.5	142.87	H-Bond (Protein Donor)	false