scPDB - 1xu9 entry

Protein Data Bank Entry:

PDB ID : 1xu9

Resolution :1.550 Å

Experimental Method : X-ray

Deposition Date : 2004-10-25

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
A	3 %
C	8 %
D	89 %

Ligand binding site composition:

B-Factor:	17.390
Number of residues:	38
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:	NDP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.646	648.000

% Hydrophobic	% Polar
64.06	35.94
According to VolSite

Ligand :

HET Code:	CPS
Formula:	C32H58N2O7S
Molecular weight:	614.877 g/mol
DrugBank ID:	-
Buried Surface Area:	59.28 %
Polar Surface area:	155.36 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	4
Rings:	4
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
9.29912	31.4571	0.942714

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
C19	C4N	NDP- 4	4.39	0	Hydrophobic	false
C12	C3N	NDP- 4	3.97	0	Hydrophobic	false
O2	O2N	NDP- 4	2.97	151.36	H-Bond (Ligand Donor)	false
O4	O7N	NDP- 4	3.16	156.23	H-Bond (Ligand Donor)	false
C13	CD1	ILE- 121	3.85	0	Hydrophobic	false
C16	CG2	THR- 124	4.23	0	Hydrophobic	false
C10	CD2	LEU- 126	3.95	0	Hydrophobic	false
C11	CD2	LEU- 126	4.08	0	Hydrophobic	false
C23	CD1	LEU- 171	3.84	0	Hydrophobic	false
C7	CB	ALA- 172	4.27	0	Hydrophobic	false
C8	CE2	TYR- 177	3.96	0	Hydrophobic	false
C22	CE2	TYR- 177	3.85	0	Hydrophobic	false
O1	OH	TYR- 177	2.74	150.69	H-Bond (Protein Donor)	false
C7	CG1	VAL- 180	4.49	0	Hydrophobic	false
C17	CG1	VAL- 180	4.21	0	Hydrophobic	false
C17	CE2	TYR- 183	3.42	0	Hydrophobic	false
C16	CZ	TYR- 183	3.4	0	Hydrophobic	false
O3	OH	TYR- 183	2.94	161.18	H-Bond (Ligand Donor)	false
C21	CB	LEU- 217	3.95	0	Hydrophobic	false
C4	CD1	LEU- 217	3.82	0	Hydrophobic	false
C12	CG2	THR- 222	4.07	0	Hydrophobic	false
C3	CB	ALA- 223	4.48	0	Hydrophobic	false
C12	CB	ALA- 223	3.77	0	Hydrophobic	false
C1	CB	ALA- 226	4.1	0	Hydrophobic	false
C11	CB	ALA- 226	3.86	0	Hydrophobic	false
C10	CG1	VAL- 227	4.06	0	Hydrophobic	false
C3	CG1	VAL- 227	4	0	Hydrophobic	false
C21	CE	MET- 233	4.19	0	Hydrophobic	false
C22	CE	MET- 233	4.23	0	Hydrophobic	false
C23	SD	MET- 233	4.27	0	Hydrophobic	false
O3S	OG	SER- 261	2.79	170.62	H-Bond (Protein Donor)	false
C26	CD2	TYR- 280	3.78	0	Hydrophobic	false
N1	O	HOH- 322	2.87	179.43	H-Bond (Ligand Donor)	false