scPDB - 2nni entry

Protein Data Bank Entry:

PDB ID : 2nni

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2006-10-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cytochrome P450 2C8
ID:	CP2C8_HUMAN
AC:	P10632
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:	54.958
Number of residues:	52
Including
Standard Amino Acids:	51
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.234	708.750

% Hydrophobic	% Polar
43.81	56.19
According to VolSite

Ligand :

HET Code:	MTK
Formula:	C35H35ClNO3S
Molecular weight:	585.175 g/mol
DrugBank ID:	DB00471
Buried Surface Area:	58.57 %
Polar Surface area:	98.55 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	5
Aromatic rings:	4
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
49.9388	11.8741	-25.9554

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
OAC	OG	SER- 100	2.54	133.31	H-Bond (Protein Donor)	false
OAD	N	SER- 103	3.27	127.95	H-Bond (Protein Donor)	false
CAQ	CG2	ILE- 106	3.68	0	Hydrophobic	false
CAQ	CG2	THR- 107	4.18	0	Hydrophobic	false
CAL	CG2	THR- 107	3.37	0	Hydrophobic	false
CBF	CD1	ILE- 113	4.5	0	Hydrophobic	false
CAL	CB	ILE- 113	4.04	0	Hydrophobic	false
CAK	CG2	ILE- 113	3.39	0	Hydrophobic	false
CAM	CG2	ILE- 113	4.25	0	Hydrophobic	false
CAK	CB	SER- 114	3.64	0	Hydrophobic	false
CLAF	CG	ARG- 200	3.93	0	Hydrophobic	false
CBE	CD2	PHE- 201	3.46	0	Hydrophobic	false
CLAF	CB	ASN- 204	3.79	0	Hydrophobic	false
CAY	CB	LEU- 208	4.23	0	Hydrophobic	false
CAY	CG2	ILE- 213	3.43	0	Hydrophobic	false
CLAF	CB	ASN- 236	3.61	0	Hydrophobic	false
CAS	CG1	VAL- 237	4.22	0	Hydrophobic	false
CBK	CG2	VAL- 237	3.88	0	Hydrophobic	false
CAR	CG1	VAL- 237	3.8	0	Hydrophobic	false
CAO	CG2	VAL- 237	3.86	0	Hydrophobic	false
CAR	CG2	THR- 240	4.02	0	Hydrophobic	false
CAO	CB	THR- 240	3.53	0	Hydrophobic	false
CAS	CB	ALA- 292	3.95	0	Hydrophobic	false
CAQ	CG2	VAL- 296	4.22	0	Hydrophobic	false
CBK	CG2	VAL- 296	4.26	0	Hydrophobic	false
CAU	CG2	VAL- 296	4.14	0	Hydrophobic	false
CAT	CG1	VAL- 296	4.38	0	Hydrophobic	false
CAA	CG1	VAL- 296	3.73	0	Hydrophobic	false
OAE	O	VAL- 296	3.15	161.53	H-Bond (Ligand Donor)	false
CAJ	CB	ALA- 297	3.67	0	Hydrophobic	false
CBN	CG2	THR- 301	4.29	0	Hydrophobic	false
CAP	CG2	THR- 301	3.81	0	Hydrophobic	false
CAM	CG2	VAL- 366	3.78	0	Hydrophobic	false
CAB	CG2	VAL- 477	3.21	0	Hydrophobic	false