scPDB - 4bb5 entry

Protein Data Bank Entry:

PDB ID : 4bb5

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2012-09-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Corticosteroid 11-beta-dehydrogenase isozyme 1
ID:	DHI1_HUMAN
AC:	P28845
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.1.1.146

Chains:

Chain Name:	Percentage of Residues within binding site
C	6 %
D	94 %

Ligand binding site composition:

B-Factor:	28.851
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.738	729.000

% Hydrophobic	% Polar
68.06	31.94
According to VolSite

Ligand :

HET Code:	HD2
Formula:	C24H34N4O3
Molecular weight:	426.552 g/mol
DrugBank ID:	-
Buried Surface Area:	63.74 %
Polar Surface area:	96.37 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	7
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-15.734	-1.36797	-77.1701

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
C22	CD1	ILE- 121	4.04	0	Hydrophobic	false
C10	CD2	LEU- 126	3.86	0	Hydrophobic	false
C20	CD2	LEU- 126	3.91	0	Hydrophobic	false
O14	OG	SER- 170	2.8	160.49	H-Bond (Protein Donor)	false
C27	CD1	LEU- 171	4.31	0	Hydrophobic	false
C12	CB	ALA- 172	4.33	0	Hydrophobic	false
C31	CE1	TYR- 177	3.82	0	Hydrophobic	false
C12	CB	TYR- 177	3.82	0	Hydrophobic	false
C20	CG1	VAL- 180	3.87	0	Hydrophobic	false
C12	CG2	VAL- 180	3.74	0	Hydrophobic	false
O14	OH	TYR- 183	2.89	132.18	H-Bond (Protein Donor)	false
C21	CZ	TYR- 183	3.69	0	Hydrophobic	false
C22	CE1	TYR- 183	3.63	0	Hydrophobic	false
C2	CD1	LEU- 217	4.22	0	Hydrophobic	false
C9	CD1	LEU- 217	4.24	0	Hydrophobic	false
C28	CB	LEU- 217	4.13	0	Hydrophobic	false
C17	CD1	LEU- 217	4.2	0	Hydrophobic	false
C17	CB	ALA- 223	3.78	0	Hydrophobic	false
C24	CB	ALA- 226	3.66	0	Hydrophobic	false
C9	CG2	VAL- 227	4.14	0	Hydrophobic	false
C29	SD	MET- 233	3.61	0	Hydrophobic	false
C31	SD	MET- 233	4.49	0	Hydrophobic	false
C17	C3N	NAP- 1291	4.3	0	Hydrophobic	false