scPDB - 3cin entry

Protein Data Bank Entry:

PDB ID : 3cin

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2008-03-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Myo-inositol-1-phosphate synthase-related protein
ID:	Q9X1D6_THEMA
AC:	Q9X1D6
Organism:	Thermotoga maritima
Reign:	Bacteria
TaxID:	243274
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	32.890
Number of residues:	58
Including
Standard Amino Acids:	54
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.876	1690.875

% Hydrophobic	% Polar
42.91	57.09
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	75.46 %
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
17.0651	11.616	37.2793

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
O1A	N	TYR- 11	3.01	170.58	H-Bond (Protein Donor)	false
O2N	N	VAL- 12	2.79	170.68	H-Bond (Protein Donor)	false
C5D	CG2	VAL- 12	4.21	0	Hydrophobic	false
C3N	CG2	VAL- 12	4.42	0	Hydrophobic	false
O3B	OD2	ASP- 53	2.71	149.4	H-Bond (Ligand Donor)	false
O2B	OD1	ASP- 53	2.61	171.8	H-Bond (Ligand Donor)	false
O3B	NZ	LYS- 58	2.82	131.6	H-Bond (Protein Donor)	false
N6A	O	VAL- 87	2.81	140.64	H-Bond (Ligand Donor)	false
N6A	OG	SER- 91	3.07	171.03	H-Bond (Ligand Donor)	false
C5D	CB	THR- 130	4.46	0	Hydrophobic	false
O3D	O	CYS- 131	2.75	162.93	H-Bond (Ligand Donor)	false
O2D	OG1	THR- 133	2.73	163.52	H-Bond (Ligand Donor)	false
N1A	OH	TYR- 163	2.58	170.37	H-Bond (Protein Donor)	false
C4D	CG2	ILE- 183	3.63	0	Hydrophobic	false
N7N	OG1	THR- 211	3.01	165.7	H-Bond (Ligand Donor)	false
N7N	O	ASP- 316	2.71	152.85	H-Bond (Ligand Donor)	false
C3N	CD2	LEU- 320	3.64	0	Hydrophobic	false
O2N	O	HOH- 411	2.78	179.97	H-Bond (Protein Donor)	false
O2B	O	HOH- 416	2.74	163	H-Bond (Protein Donor)	false