scPDB - 4i4b entry

Protein Data Bank Entry:

PDB ID : 4i4b

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2012-11-27

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	80 %
B	20 %

Ligand binding site composition:

B-Factor:	24.673
Number of residues:	64
Including
Standard Amino Acids:	54
Non Standard Amino Acids:	1
Water Molecules:	9
Cofactors:	NAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.896	438.750

% Hydrophobic	% Polar
50.00	50.00
According to VolSite

Ligand :

HET Code:	1CV
Formula:	C27H41N7O19P3S2
Molecular weight:	924.701 g/mol
DrugBank ID:	-
Buried Surface Area:	60.05 %
Polar Surface area:	511.77 Å2

Number of
H-Bond Acceptors:	25
H-Bond Donors:	7
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
72.9017	122.784	106.976

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
O2A	NH1	ARG- 11	3.07	165.99	H-Bond (Protein Donor)	false
O5'	NH1	ARG- 11	3.44	120.86	H-Bond (Protein Donor)	false
O9A	NH1	ARG- 11	3.18	166.82	H-Bond (Protein Donor)	false
O2A	CZ	ARG- 11	3.78	0	Ionic (Protein Cationic)	false
C13	CB	SER- 85	4.38	0	Hydrophobic	false
C6P	CB	SER- 85	4.03	0	Hydrophobic	false
N4P	OG	SER- 85	2.9	169.61	H-Bond (Ligand Donor)	false
C2P	CG1	ILE- 86	4.09	0	Hydrophobic	false
C13	CB	ALA- 88	4.23	0	Hydrophobic	false
C14	CB	ALA- 88	3.9	0	Hydrophobic	false
C6P	CB	ALA- 89	3.71	0	Hydrophobic	false
C1'	CB	TYR- 92	3.99	0	Hydrophobic	false
C10	CD2	TYR- 92	4.3	0	Hydrophobic	false
C14	CD2	TYR- 92	3.98	0	Hydrophobic	false
C4'	CD1	TYR- 92	3.5	0	Hydrophobic	false
O8A	NZ	LYS- 95	2.88	162.58	H-Bond (Protein Donor)	false
O8A	NZ	LYS- 95	2.88	0	Ionic (Protein Cationic)	false
O3	NH2	ARG- 261	3.48	129.23	H-Bond (Protein Donor)	false
O3	NH1	ARG- 261	2.76	168.67	H-Bond (Protein Donor)	false
O4	NH2	ARG- 261	2.78	150.43	H-Bond (Protein Donor)	false
O3	CZ	ARG- 261	3.56	0	Ionic (Protein Cationic)	false
O4	CZ	ARG- 261	3.59	0	Ionic (Protein Cationic)	false
C4	CB	ALA- 368	3.68	0	Hydrophobic	false
C6	CD1	LEU- 372	4.07	0	Hydrophobic	false
C6	CD1	ILE- 377	3.69	0	Hydrophobic	false
S1P	CD1	ILE- 377	4.16	0	Hydrophobic	false
C6P	CD1	ILE- 377	3.99	0	Hydrophobic	false
C13	CD1	LEU- 384	3.94	0	Hydrophobic	false
O4	O	HOH- 601	2.83	179.98	H-Bond (Protein Donor)	false
O5P	O	HOH- 607	2.71	148.51	H-Bond (Protein Donor)	false
O9P	O	HOH- 614	2.72	123.09	H-Bond (Protein Donor)	false
N1A	O	HOH- 635	2.92	176.66	H-Bond (Protein Donor)	false
C6	CD1	ILE- 713	3.99	0	Hydrophobic	false
O7	N7N	NAD- 1001	3.26	167.78	H-Bond (Protein Donor)	false
S1P	C5N	NAD- 1001	4.01	0	Hydrophobic	false
C2	C4N	NAD- 1001	4.28	0	Hydrophobic	false