scPDB - 3caq entry

Protein Data Bank Entry:

PDB ID : 3caq

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2008-02-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	3-oxo-5-beta-steroid 4-dehydrogenase
ID:	AK1D1_HUMAN
AC:	P51857
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:	15.155
Number of residues:	45
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.323	1319.625

% Hydrophobic	% Polar
55.50	44.50
According to VolSite

Ligand :

HET Code:	NDP
Formula:	C21H26N7O17P3
Molecular weight:	741.389 g/mol
DrugBank ID:	DB02338
Buried Surface Area:	65.29 %
Polar Surface area:	404.9 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	5
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
7.35213	-30.1455	28.7903

Binding mode :

What is Poseview ?

2D View
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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
O2D	N	THR- 25	3.46	142.08	H-Bond (Protein Donor)	false
O3D	N	TYR- 26	3.15	159.41	H-Bond (Protein Donor)	false
C3D	CB	TYR- 26	4.03	0	Hydrophobic	false
O2D	OD1	ASP- 53	2.7	159.15	H-Bond (Ligand Donor)	false
C2D	CE1	TYR- 58	3.9	0	Hydrophobic	false
N7N	OG	SER- 169	2.99	125.92	H-Bond (Ligand Donor)	false
O7N	ND2	ASN- 170	2.9	161.84	H-Bond (Protein Donor)	false
N7N	OE1	GLN- 193	3.17	142.89	H-Bond (Ligand Donor)	false
C3N	CB	TYR- 219	4.21	0	Hydrophobic	false
C5N	CB	TYR- 219	4.4	0	Hydrophobic	false
C5D	CB	TYR- 219	4.46	0	Hydrophobic	false
DuAr	DuAr	TYR- 219	3.77	0	Aromatic Face/Face	false
O2N	OG	SER- 220	2.63	156.08	H-Bond (Protein Donor)	false
O1A	N	LEU- 222	3.01	136.24	H-Bond (Protein Donor)	false
O1A	N	THR- 224	2.84	149.54	H-Bond (Protein Donor)	false
C3B	CB	SER- 225	4.17	0	Hydrophobic	false
C4D	CG1	ILE- 271	3.94	0	Hydrophobic	false
O2A	N	LYS- 273	3.09	164.91	H-Bond (Protein Donor)	false
O1X	NZ	LYS- 273	2.86	168.19	H-Bond (Protein Donor)	false
C3B	CD	LYS- 273	4.22	0	Hydrophobic	false
C3D	CB	LYS- 273	4.35	0	Hydrophobic	false
O1X	NZ	LYS- 273	2.86	0	Ionic (Protein Cationic)	false
O3X	OG	SER- 274	2.82	170.41	H-Bond (Protein Donor)	false
O1X	N	PHE- 275	3.09	165.88	H-Bond (Protein Donor)	false
O2X	CZ	ARG- 279	3.99	0	Ionic (Protein Cationic)	false
O3X	NH1	ARG- 279	3.35	160.78	H-Bond (Protein Donor)	false
N6A	OE1	GLU- 282	3.02	163.65	H-Bond (Ligand Donor)	false
N7A	ND2	ASN- 283	3.04	164.04	H-Bond (Protein Donor)	false
N6A	OD1	ASN- 283	2.99	148.49	H-Bond (Ligand Donor)	false