scPDB - 1mzs entry

Protein Data Bank Entry:

PDB ID : 1mzs

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2002-10-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	3-oxoacyl-[acyl-carrier-protein] synthase 3
ID:	FABH_ECOLI
AC:	P0A6R0
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	26.800
Number of residues:	35
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.809	492.750

% Hydrophobic	% Polar
47.26	52.74
According to VolSite

Ligand :

HET Code:	669
Formula:	C22H19Cl2NO5
Molecular weight:	448.296 g/mol
DrugBank ID:	DB02316
Buried Surface Area:	64.76 %
Polar Surface area:	94.42 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	0
Rings:	3
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
27.019	13.29	32.4207

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
C06	CH2	TRP- 32	3.62	0	Hydrophobic	false
C08	CB	ARG- 36	3.7	0	Hydrophobic	false
C26	CG2	THR- 37	4.45	0	Hydrophobic	false
C07	CG2	THR- 37	3.45	0	Hydrophobic	false
O01	NH2	ARG- 151	3.49	154.51	H-Bond (Protein Donor)	false
O03	NE	ARG- 151	2.81	133.01	H-Bond (Protein Donor)	false
O03	NH2	ARG- 151	2.52	144.38	H-Bond (Protein Donor)	false
O03	CZ	ARG- 151	3.05	0	Ionic (Protein Cationic)	false
C06	CD1	ILE- 155	4.22	0	Hydrophobic	false
C25	CD1	ILE- 156	3.83	0	Hydrophobic	false
CL9	CZ	PHE- 157	4.35	0	Hydrophobic	false
CL9	CD2	LEU- 189	3.66	0	Hydrophobic	false
C16	SD	MET- 207	4.3	0	Hydrophobic	false
CL9	CE	MET- 207	3.57	0	Hydrophobic	false
C17	CG1	VAL- 212	3.72	0	Hydrophobic	false
C23	CG1	VAL- 212	3.99	0	Hydrophobic	false
C13	CB	PHE- 213	4.43	0	Hydrophobic	false
CL4	CD2	PHE- 213	3.89	0	Hydrophobic	false
CL4	CB	ALA- 216	3.6	0	Hydrophobic	false
C22	CB	ALA- 216	3.95	0	Hydrophobic	false
CL4	CB	ALA- 246	4.34	0	Hydrophobic	false
C22	CB	ALA- 246	3.46	0	Hydrophobic	false
O15	ND2	ASN- 247	3.27	135.32	H-Bond (Protein Donor)	false
C25	CB	ASN- 247	3.77	0	Hydrophobic	false
CL4	CG1	ILE- 250	3.63	0	Hydrophobic	false
C21	CB	PHE- 304	4.24	0	Hydrophobic	false
O15	O	HOH- 425	3.2	179.96	H-Bond (Protein Donor)	false
O29	O	HOH- 528	2.99	154.73	H-Bond (Protein Donor)	false