scPDB - 1dqa entry

Protein Data Bank Entry:

PDB ID : 1dqa

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 1999-12-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	3-hydroxy-3-methylglutaryl-coenzyme A reductase
ID:	HMDH_HUMAN
AC:	P04035
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.1.1.34

Chains:

Chain Name:	Percentage of Residues within binding site
A	21 %
B	79 %

Ligand binding site composition:

B-Factor:	26.691
Number of residues:	41
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.339	685.125

% Hydrophobic	% Polar
46.31	53.69
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	54.89 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
7.51856	28.4014	14.2215

Binding mode :

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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
C2B	CE2	TYR- 479	3.98	0	Hydrophobic	false
O3B	OH	TYR- 479	3.49	132.74	H-Bond (Protein Donor)	false
O7A	OH	TYR- 479	2.6	158.83	H-Bond (Protein Donor)	false
DuAr	DuAr	TYR- 479	3.62	0	Aromatic Face/Face	false
S1P	CG	GLU- 559	4.07	0	Hydrophobic	false
S1P	CB	CYS- 561	4.11	0	Hydrophobic	false
S1P	CB	LEU- 562	3.93	0	Hydrophobic	false
CDP	CB	ALA- 564	4.3	0	Hydrophobic	false
CEP	CB	ALA- 564	4.07	0	Hydrophobic	false
C6P	CB	SER- 565	3.69	0	Hydrophobic	false
O5P	OG	SER- 565	2.56	145.87	H-Bond (Protein Donor)	false
N3A	ND2	ASN- 567	2.99	151.31	H-Bond (Protein Donor)	false
C1B	CB	ARG- 568	3.68	0	Hydrophobic	false
C4B	CG	ARG- 568	3.5	0	Hydrophobic	false
C5B	CD	ARG- 568	3.9	0	Hydrophobic	false
CEP	CD	ARG- 568	3.94	0	Hydrophobic	false
O4A	NH1	ARG- 568	3.07	143.91	H-Bond (Protein Donor)	false
C3B	CG	ARG- 571	4.46	0	Hydrophobic	false
O1A	NZ	LYS- 722	2.65	152.74	H-Bond (Protein Donor)	false
O4A	NZ	LYS- 722	2.62	141.78	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 722	2.65	0	Ionic (Protein Cationic)	false
O4A	NZ	LYS- 722	2.62	0	Ionic (Protein Cationic)	false
C6P	CD1	LEU- 853	4.23	0	Hydrophobic	false
C6P	CB	ALA- 856	3.98	0	Hydrophobic	false
CDP	CB	SER- 865	4.19	0	Hydrophobic	false
N4P	NE2	HIS- 866	3.02	129.38	H-Bond (Ligand Donor)	false