scPDB - 3nhx entry

Protein Data Bank Entry:

PDB ID : 3nhx

Resolution :1.590 Å

Experimental Method : X-ray

Deposition Date : 2010-06-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Steroid Delta-isomerase
ID:	SDIS_COMTE
AC:	P00947
Organism:	Comamonas testosteroni
Reign:	Bacteria
TaxID:	285
EC Number:	5.3.3.1

Chains:

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

Ligand binding site composition:

B-Factor:	19.707
Number of residues:	24
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.700	371.250

% Hydrophobic	% Polar
51.82	48.18
According to VolSite

Ligand :

HET Code:	ASD
Formula:	C19H26O2
Molecular weight:	286.409 g/mol
DrugBank ID:	DB01536
Buried Surface Area:	61.38 %
Polar Surface area:	34.14 Å2

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

Mass center Coordinates

X	Y	Z
27.5826	-0.0721905	-15.1458

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
C2	CZ	TYR- 14	4.23	0	Hydrophobic	false
C2	CD1	LEU- 18	3.93	0	Hydrophobic	false
C19	CZ	PHE- 54	3.72	0	Hydrophobic	false
C2	CE1	TYR- 55	4.16	0	Hydrophobic	false
C11	CB	SER- 58	3.89	0	Hydrophobic	false
C19	CB	SER- 58	4.34	0	Hydrophobic	false
C12	CD2	LEU- 63	4.42	0	Hydrophobic	false
C1	CG2	VAL- 84	4.27	0	Hydrophobic	false
C12	CG1	VAL- 84	4.46	0	Hydrophobic	false
C9	CG1	VAL- 84	4.44	0	Hydrophobic	false
C16	CE1	PHE- 86	3.74	0	Hydrophobic	false
C7	CG1	VAL- 95	4.1	0	Hydrophobic	false
C15	CG2	VAL- 95	3.76	0	Hydrophobic	false
C6	CG	PRO- 97	4.12	0	Hydrophobic	false
O1	ND2	ASN- 99	2.75	151.86	H-Bond (Protein Donor)	false
C6	CB	ALA- 114	4.33	0	Hydrophobic	false
C15	CZ	PHE- 116	3.95	0	Hydrophobic	false
C8	CZ	PHE- 116	4.27	0	Hydrophobic	false
C6	CE1	PHE- 116	3.34	0	Hydrophobic	false