scPDB - 4g5d entry

Protein Data Bank Entry:

PDB ID : 4g5d

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2012-07-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Prostaglandin F synthase
ID:	PGFS_LEIMA
AC:	P22045
Organism:	Leishmania major
Reign:	Eukaryota
TaxID:	5664
EC Number:	1.1.1.188

Chains:

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

Ligand binding site composition:

B-Factor:	9.432
Number of residues:	44
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.449	594.000

% Hydrophobic	% Polar
50.00	50.00
According to VolSite

Ligand :

HET Code:	NDP
Formula:	C21H26N7O17P3
Molecular weight:	741.389 g/mol
DrugBank ID:	DB02338
Buried Surface Area:	77.15 %
Polar Surface area:	404.9 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	5
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
32.0909	12.8671	16.3753

Binding mode :

What is Poseview ?

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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
O3D	N	TRP- 25	3.04	138.09	H-Bond (Protein Donor)	false
C3D	CB	TRP- 25	3.51	0	Hydrophobic	false
O2D	OD2	ASP- 49	2.74	160.88	H-Bond (Ligand Donor)	false
C2D	CZ	TYR- 54	4.21	0	Hydrophobic	false
N7N	OG	SER- 149	2.67	135.36	H-Bond (Ligand Donor)	false
O7N	ND2	ASN- 150	2.92	160.88	H-Bond (Protein Donor)	false
N7N	OE1	GLN- 171	3.01	173.56	H-Bond (Ligand Donor)	false
C5N	CE3	TRP- 197	3.22	0	Hydrophobic	false
C3N	CB	TRP- 197	3.94	0	Hydrophobic	false
O1N	OG	SER- 198	2.52	151.06	H-Bond (Protein Donor)	false
O5D	N	SER- 198	3.01	126.32	H-Bond (Protein Donor)	false
O1A	N	LEU- 200	2.82	138.15	H-Bond (Protein Donor)	false
O1A	N	GLN- 202	2.93	152.99	H-Bond (Protein Donor)	false
C4D	CD1	ILE- 238	4.05	0	Hydrophobic	false
O2A	N	LYS- 240	2.89	171.09	H-Bond (Protein Donor)	false
O2X	NZ	LYS- 240	2.55	163.69	H-Bond (Protein Donor)	false
C5B	CD	LYS- 240	4.17	0	Hydrophobic	false
C3B	CD	LYS- 240	4.03	0	Hydrophobic	false
C5D	CB	LYS- 240	3.97	0	Hydrophobic	false
O2X	NZ	LYS- 240	2.55	0	Ionic (Protein Cationic)	false
O1X	OG	SER- 241	2.61	164.89	H-Bond (Protein Donor)	false
O2X	N	VAL- 242	3.02	145.14	H-Bond (Protein Donor)	false
O1X	NH1	ARG- 246	3.05	161.67	H-Bond (Protein Donor)	false
N6A	OE2	GLU- 249	2.91	163.03	H-Bond (Ligand Donor)	false
N7A	ND2	ASN- 250	2.97	167.79	H-Bond (Protein Donor)	false
N6A	OD1	ASN- 250	2.69	148.78	H-Bond (Ligand Donor)	false
O2N	O	HOH- 434	2.68	179.95	H-Bond (Protein Donor)	false