scPDB - 3b99 entry

Protein Data Bank Entry:

PDB ID : 3b99

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2007-11-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Prostacyclin synthase
ID:	A9LLA5_DANRE
AC:	A9LLA5
Organism:	Danio rerio
Reign:	Eukaryota
TaxID:	7955
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	26.680
Number of residues:	25
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	3
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.170	2619.000

% Hydrophobic	% Polar
47.94	52.06
According to VolSite

Ligand :

HET Code:	U51
Formula:	C20H31N2O2
Molecular weight:	331.472 g/mol
DrugBank ID:	DB08675
Buried Surface Area:	65.62 %
Polar Surface area:	64.84 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
Rings:	2
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
2.49583	-5.94342	89.032

Binding mode :

What is Poseview ?

2D View
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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
CAL	CG	GLN- 94	3.72	0	Hydrophobic	false
CAU	CG	GLN- 94	4.23	0	Hydrophobic	false
CAU	CD2	TYR- 97	3.89	0	Hydrophobic	false
CAL	CB	ALA- 98	3.68	0	Hydrophobic	false
CAU	CD1	LEU- 101	4.38	0	Hydrophobic	false
CAD	CH2	TRP- 272	3.96	0	Hydrophobic	false
CAB	CZ3	TRP- 272	4.34	0	Hydrophobic	false
CAB	CG1	VAL- 273	4.16	0	Hydrophobic	false
CAP	CB	ALA- 335	3.77	0	Hydrophobic	false
OAX	N	THR- 338	2.82	160.25	H-Bond (Protein Donor)	false
OAX	NH1	ARG- 339	3.25	126.88	H-Bond (Protein Donor)	false