scPDB - 4cmf entry

Protein Data Bank Entry:

PDB ID : 4cmf

Resolution :1.500 Å

Experimental Method : X-ray

Deposition Date : 2014-01-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein
ID:	C7YVL8_NECH7
AC:	C7YVL8
Organism:	Nectria haematococca
Reign:	Eukaryota
TaxID:	660122
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	12.154
Number of residues:	42
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.669	384.750

% Hydrophobic	% Polar
54.39	45.61
According to VolSite

Ligand :

HET Code:	PXG
Formula:	C15H14N2O7P
Molecular weight:	365.255 g/mol
DrugBank ID:	-
Buried Surface Area:	73.83 %
Polar Surface area:	167.51 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	2
Rings:	2
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-18.2294	-41.6992	-19.5475

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
C11	CB	VAL- 60	4.19	0	Hydrophobic	false
C8	CG2	VAL- 60	4.03	0	Hydrophobic	false
C13	CG1	VAL- 60	3.53	0	Hydrophobic	false
OP2	CZ	ARG- 77	3.28	0	Ionic (Protein Cationic)	false
OP2	NH2	ARG- 77	2.89	139.58	H-Bond (Protein Donor)	false
OP2	NH1	ARG- 77	2.85	141.3	H-Bond (Protein Donor)	false
C13	CE2	PHE- 113	3.01	0	Hydrophobic	false
OP1	NZ	LYS- 179	3.92	0	Ionic (Protein Cationic)	false
C2A	CD1	LEU- 186	3.92	0	Hydrophobic	false
C2A	CG	GLU- 212	4.34	0	Hydrophobic	false
C5	CD2	LEU- 234	3.7	0	Hydrophobic	false
OP2	N	ILE- 237	2.78	163.02	H-Bond (Protein Donor)	false
OP3	OG1	THR- 238	2.69	152.87	H-Bond (Protein Donor)	false
OP3	N	THR- 238	2.89	157.58	H-Bond (Protein Donor)	false
C5A	CB	THR- 273	4.06	0	Hydrophobic	false
OP1	OG1	THR- 274	2.66	160.64	H-Bond (Protein Donor)	false
OP1	N	THR- 274	2.98	151.74	H-Bond (Protein Donor)	false
C12	CB	THR- 274	3.9	0	Hydrophobic	false
C12	CB	ALA- 275	3.66	0	Hydrophobic	false
OP1	O	HOH- 2166	2.74	179.96	H-Bond (Protein Donor)	false
OP3	O	HOH- 2388	2.6	150.77	H-Bond (Protein Donor)	false