scPDB - 4b0i entry

Protein Data Bank Entry:

PDB ID : 4b0i

Resolution :2.030 Å

Experimental Method : X-ray

Deposition Date : 2012-07-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase
ID:	FABA_PSEAE
AC:	O33877
Organism:	Pseudomonas aeruginosa
Reign:	Bacteria
TaxID:	208964
EC Number:	4.2.1.59

Chains:

Chain Name:	Percentage of Residues within binding site
A	66 %
B	34 %

Ligand binding site composition:

B-Factor:	41.919
Number of residues:	43
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.841	405.000

% Hydrophobic	% Polar
50.00	50.00
According to VolSite

Ligand :

HET Code:	KBP
Formula:	C14H27NO3S
Molecular weight:	289.434 g/mol
DrugBank ID:	-
Buried Surface Area:	79.09 %
Polar Surface area:	91.7 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	0
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
-23.7705	21.8077	-19.1099

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
CAJ	CB	ALA- 26	4.22	0	Hydrophobic	false
CAI	CD2	LEU- 28	3.74	0	Hydrophobic	false
CAB	CZ	PHE- 71	4.02	0	Hydrophobic	false
CAE	CZ	PHE- 71	3.84	0	Hydrophobic	false
CAH	CZ	PHE- 71	4.11	0	Hydrophobic	false
CAI	CE1	PHE- 71	4.41	0	Hydrophobic	false
SAO	CG1	VAL- 76	4.47	0	Hydrophobic	false
CAP	CG2	VAL- 76	4.29	0	Hydrophobic	false
SAO	CB	PRO- 78	4.5	0	Hydrophobic	false
CAF	CB	TRP- 87	4.37	0	Hydrophobic	false
CAD	CB	TRP- 87	3.85	0	Hydrophobic	false
CAD	CG	GLN- 88	3.49	0	Hydrophobic	false
CAJ	CB	PHE- 92	4.48	0	Hydrophobic	false
CAP	CD	ARG- 104	3.77	0	Hydrophobic	false
CAT	CB	ARG- 104	4.11	0	Hydrophobic	false
CAC	CB	ALA- 105	3.89	0	Hydrophobic	false
OAM	N	ALA- 105	3.09	168.4	H-Bond (Protein Donor)	false
NAR	O	ALA- 105	2.81	150.3	H-Bond (Ligand Donor)	false
CAT	CB	PHE- 113	4.3	0	Hydrophobic	false
CAG	CG1	VAL- 162	3.74	0	Hydrophobic	false
OAY	O	HOH- 2085	3.01	179.98	H-Bond (Protein Donor)	false