scPDB - 3mdv entry

Protein Data Bank Entry:

PDB ID : 3mdv

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2010-03-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cholesterol 24-hydroxylase
ID:	CP46A_HUMAN
AC:	Q9Y6A2
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:	27.724
Number of residues:	30
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.714	995.625

% Hydrophobic	% Polar
59.66	40.34
According to VolSite

Ligand :

HET Code:	CL6
Formula:	C22H17ClN2
Molecular weight:	344.837 g/mol
DrugBank ID:	DB00257
Buried Surface Area:	68.99 %
Polar Surface area:	17.82 Å2

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

Mass center Coordinates

X	Y	Z
29.8352	2.28792	32.2326

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
CLAY	CD2	LEU- 112	3.21	0	Hydrophobic	false
CAE	CD1	LEU- 112	3.62	0	Hydrophobic	false
CAG	CD1	LEU- 112	3.91	0	Hydrophobic	false
CLAY	CE2	PHE- 121	3.37	0	Hydrophobic	false
CAD	CB	PHE- 121	3.76	0	Hydrophobic	false
DuAr	DuAr	PHE- 121	3.97	0	Aromatic Face/Face	false
CAK	CG1	VAL- 126	4.11	0	Hydrophobic	false
CAE	CG1	VAL- 126	3.49	0	Hydrophobic	false
CAF	CB	VAL- 126	3.55	0	Hydrophobic	false
CAB	CG2	VAL- 126	3.9	0	Hydrophobic	false
CAV	CD2	LEU- 219	3.58	0	Hydrophobic	false
CLAY	CD1	ILE- 222	4.12	0	Hydrophobic	false
CAB	CG2	THR- 298	4.16	0	Hydrophobic	false
CAT	CG2	ILE- 301	3.51	0	Hydrophobic	false
CAA	CB	ALA- 302	4.2	0	Hydrophobic	false
CAT	CG	GLU- 305	3.84	0	Hydrophobic	false
CAS	CG2	THR- 306	4.17	0	Hydrophobic	false
CAV	CB	ALA- 474	3.73	0	Hydrophobic	false
CAS	CG2	THR- 475	3.34	0	Hydrophobic	false