scPDB - 3w2w entry

Protein Data Bank Entry:

PDB ID : 3w2w

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2012-12-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	CRISPR system Cmr subunit Cmr2
ID:	CMR2_PYRFU
AC:	Q8U1S6
Organism:	Pyrococcus furiosus
Reign:	Archaea
TaxID:	186497
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	94 %
B	6 %

Ligand binding site composition:

B-Factor:	47.860
Number of residues:	36
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	3
Water Molecules:	1
Cofactors:	ATP
Metals:	MG MG

Cavity properties

Ligandability	Volume (Å3)
0.293	2416.500

% Hydrophobic	% Polar
40.36	59.64
According to VolSite

Ligand :

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	53.46 %
Polar Surface area:	319.88 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
18.9839	38.147	16.5646

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
O1G	NZ	LYS- 111	2.68	138.46	H-Bond (Protein Donor)	false
O3G	NZ	LYS- 111	3.5	145.14	H-Bond (Protein Donor)	false
O1G	NZ	LYS- 111	2.68	0	Ionic (Protein Cationic)	false
O3G	NZ	LYS- 111	3.5	0	Ionic (Protein Cationic)	false
O1A	NZ	LYS- 111	2.98	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 111	3.96	0	Ionic (Protein Cationic)	false
C2'	CE2	TYR- 271	4.45	0	Hydrophobic	false
DuAr	DuAr	TYR- 271	3.67	0	Aromatic Face/Face	false
C2'	CD	LYS- 301	4.15	0	Hydrophobic	false
O2G	N	ASP- 603	2.92	170	H-Bond (Protein Donor)	false
O2B	N	MET- 604	3.27	145.49	H-Bond (Protein Donor)	false
O1B	N	GLY- 605	3.03	159.56	H-Bond (Protein Donor)	false
N1	NE2	HIS- 642	2.84	166.89	H-Bond (Protein Donor)	false
O2G	NZ	LYS- 739	3.44	143.4	H-Bond (Protein Donor)	false
O3G	NZ	LYS- 739	2.99	145.18	H-Bond (Protein Donor)	false
O2G	NZ	LYS- 739	3.44	0	Ionic (Protein Cationic)	false
O3G	NZ	LYS- 739	2.99	0	Ionic (Protein Cationic)	false
O1G	NZ	LYS- 744	3.79	0	Ionic (Protein Cationic)	false
O2G	NZ	LYS- 744	2.73	0	Ionic (Protein Cationic)	false
O2G	NZ	LYS- 744	2.73	160.63	H-Bond (Protein Donor)	false
O3'	O3'	ATP- 902	3.43	130.14	H-Bond (Protein Donor)	false
O3G	MG	MG- 904	2.21	0	Metal Acceptor	false
O2B	MG	MG- 904	2.15	0	Metal Acceptor	false
O2A	MG	MG- 904	2.09	0	Metal Acceptor	false