scPDB - 1o5i entry

Protein Data Bank Entry:

PDB ID : 1o5i

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2003-09-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	3-oxoacyl-(Acyl carrier protein) reductase
ID:	Q9X0Q1_THEMA
AC:	Q9X0Q1
Organism:	Thermotoga maritima
Reign:	Bacteria
TaxID:	243274
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	20.194
Number of residues:	40
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.352	587.250

% Hydrophobic	% Polar
49.43	50.57
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	64.54 %
Polar Surface area:	343.54 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
63.4913	20.9863	50.9793

Binding mode :

What is Poseview ?

2D View
3D View

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
C1B	CB	ALA- 14	4.03	0	Hydrophobic	false
C4B	CB	ALA- 14	3.84	0	Hydrophobic	false
O1A	CZ	ARG- 17	3.27	0	Ionic (Protein Cationic)	false
C3B	CB	ARG- 17	4.03	0	Hydrophobic	false
O3B	N	ARG- 17	3.2	122.54	H-Bond (Protein Donor)	false
O1N	N	ILE- 19	2.66	175.65	H-Bond (Protein Donor)	false
C5D	CD1	ILE- 19	4.16	0	Hydrophobic	false
O2N	N	GLY- 20	3.28	174.73	H-Bond (Protein Donor)	false
C1B	CB	ALA- 38	4.1	0	Hydrophobic	false
N7A	NH2	ARG- 39	3.48	138.27	H-Bond (Protein Donor)	false
N1A	N	LEU- 56	3.19	169.69	H-Bond (Protein Donor)	false
O2N	ND2	ASN- 76	3.3	147.18	H-Bond (Protein Donor)	false
O3D	O	ALA- 77	3.22	159.61	H-Bond (Ligand Donor)	false
O3D	NH2	ARG- 145	2.72	125.36	H-Bond (Protein Donor)	false
O2D	NH1	ARG- 145	3.18	129.14	H-Bond (Protein Donor)	false
O2D	NH2	ARG- 145	2.86	139.67	H-Bond (Protein Donor)	false