scPDB - 1og5 entry

Protein Data Bank Entry:

PDB ID : 1og5

Resolution :2.550 Å

Experimental Method : X-ray

Deposition Date : 2003-04-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cytochrome P450 2C9
ID:	CP2C9_HUMAN
AC:	P11712
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	45.675
Number of residues:	25
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.489	1420.875

% Hydrophobic	% Polar
59.86	40.14
According to VolSite

Ligand :

HET Code:	SWF
Formula:	C19H15O4
Molecular weight:	307.320 g/mol
DrugBank ID:	DB02507
Buried Surface Area:	70.67 %
Polar Surface area:	66.43 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
-20.3862	87.3537	38.859

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
C18	CD	ARG- 97	3.5	0	Hydrophobic	false
C19	CG2	ILE- 99	4.3	0	Hydrophobic	false
C4	CB	PHE- 100	4.22	0	Hydrophobic	false
O23	N	PHE- 100	3.06	145.66	H-Bond (Protein Donor)	false
C1	CD1	LEU- 102	4.13	0	Hydrophobic	false
C1	CB	ALA- 103	4.4	0	Hydrophobic	false
C17	CG1	VAL- 113	3.2	0	Hydrophobic	false
C18	CB	PHE- 114	4.37	0	Hydrophobic	false
C1	CD2	LEU- 208	3.61	0	Hydrophobic	false
O3	ND2	ASN- 217	3.43	152.93	H-Bond (Protein Donor)	false
C9	CB	THR- 364	4.33	0	Hydrophobic	false
C11	CD1	LEU- 366	4.42	0	Hydrophobic	false
C17	CD2	LEU- 366	3.64	0	Hydrophobic	false
C16	CG	LEU- 366	3.57	0	Hydrophobic	false
C8	CG	PRO- 367	3.36	0	Hydrophobic	false
C8	CD2	LEU- 388	3.96	0	Hydrophobic	false
DuAr	DuAr	PHE- 476	3.93	0	Aromatic Face/Face	false
C10	CB	PHE- 476	3.58	0	Hydrophobic	false