scPDB - 4i6a entry

Protein Data Bank Entry:

PDB ID : 4i6a

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2012-11-29

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:	MVAA_PSEMV
AC:	P13702
Organism:	Pseudomonas mevalonii
Reign:	Bacteria
TaxID:	32044
EC Number:	1.1.1.88

Chains:

Chain Name:	Percentage of Residues within binding site
A	85 %
B	15 %

Ligand binding site composition:

B-Factor:	33.882
Number of residues:	54
Including
Standard Amino Acids:	48
Non Standard Amino Acids:	0
Water Molecules:	6
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.057	769.500

% Hydrophobic	% Polar
46.49	53.51
According to VolSite

Ligand :

HET Code:	HMG
Formula:	C27H39N7O20P3S
Molecular weight:	906.620 g/mol
DrugBank ID:	DB03169
Buried Surface Area:	48.03 %
Polar Surface area:	490.04 Å2

Number of
H-Bond Acceptors:	25
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	5
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	24

Mass center Coordinates

X	Y	Z
72.6587	122.608	106.831

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
O2A	NH1	ARG- 11	3.28	151.33	H-Bond (Protein Donor)	false
O8A	NH1	ARG- 11	2.99	157.82	H-Bond (Protein Donor)	false
O2A	CZ	ARG- 11	3.84	0	Ionic (Protein Cationic)	false
CDP	CB	SER- 85	4.21	0	Hydrophobic	false
C2P	CG1	ILE- 86	4.12	0	Hydrophobic	false
CDP	CB	ALA- 88	4.03	0	Hydrophobic	false
CEP	CB	ALA- 88	4.07	0	Hydrophobic	false
C1B	CB	TYR- 92	3.72	0	Hydrophobic	false
CEP	CD2	TYR- 92	3.95	0	Hydrophobic	false
C4B	CD1	TYR- 92	3.49	0	Hydrophobic	false
O7A	NZ	LYS- 95	3.34	147.82	H-Bond (Protein Donor)	false
O9A	NZ	LYS- 95	3.38	120.2	H-Bond (Protein Donor)	false
O7A	NZ	LYS- 95	3.34	0	Ionic (Protein Cationic)	false
O9A	NZ	LYS- 95	3.38	0	Ionic (Protein Cationic)	false
O3	NH2	ARG- 261	3.32	133.2	H-Bond (Protein Donor)	false
O3	NH1	ARG- 261	2.84	161.18	H-Bond (Protein Donor)	false
O4	NH2	ARG- 261	2.81	141.93	H-Bond (Protein Donor)	false
O3	CZ	ARG- 261	3.51	0	Ionic (Protein Cationic)	false
O4	CZ	ARG- 261	3.71	0	Ionic (Protein Cationic)	false
C4	CG2	THR- 264	4.49	0	Hydrophobic	false
O2	ND2	ASN- 271	3.05	130.4	H-Bond (Protein Donor)	false
C6	CB	ALA- 368	3.81	0	Hydrophobic	false
C6P	CB	ALA- 371	3.69	0	Hydrophobic	false
C6	CD1	LEU- 372	4.44	0	Hydrophobic	false
C6P	CG1	ILE- 377	4.49	0	Hydrophobic	false
C6	CD1	ILE- 377	3.59	0	Hydrophobic	false
O4	O	HOH- 603	2.71	179.97	H-Bond (Protein Donor)	false
N1A	O	HOH- 644	3.32	179.98	H-Bond (Protein Donor)	false
C6	CD1	ILE- 713	4.35	0	Hydrophobic	false