scPDB - 4ww4 entry

Protein Data Bank Entry:

PDB ID : 4ww4

Resolution :2.940 Å

Experimental Method : X-ray

Deposition Date : 2014-11-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	RuvB-like helicase
ID:	G0RYI5_CHATD
AC:	G0RYI5
Organism:	Chaetomium thermophilum
Reign:	Eukaryota
TaxID:	759272
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	97 %
B	3 %

Ligand binding site composition:

B-Factor:	89.261
Number of residues:	36
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.757	1728.000

% Hydrophobic	% Polar
45.12	54.88
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	81.91 %
Polar Surface area:	260.7 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-1.68637	38.9277	16.727

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
C3'	CB	ALA- 18	4.21	0	Hydrophobic	false
O3'	O	ALA- 18	2.62	151	H-Bond (Ligand Donor)	false
O2'	ND1	HIS- 19	2.99	160.75	H-Bond (Ligand Donor)	false
N3	NE2	HIS- 21	3.11	162.24	H-Bond (Protein Donor)	false
N1	N	VAL- 41	2.98	146.67	H-Bond (Protein Donor)	false
O3B	N	GLY- 74	2.92	144.19	H-Bond (Protein Donor)	false
O1B	N	THR- 75	3.06	142.66	H-Bond (Protein Donor)	false
O3A	N	GLY- 76	2.95	126.71	H-Bond (Protein Donor)	false
O1B	N	LYS- 77	3.16	162.44	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 77	2.79	162.76	H-Bond (Protein Donor)	false
O3A	N	LYS- 77	3.35	133.41	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 77	2.79	0	Ionic (Protein Cationic)	false
O2B	NZ	LYS- 77	3.92	0	Ionic (Protein Cationic)	false
O2B	N	THR- 78	3.01	173.09	H-Bond (Protein Donor)	false
O2B	OG1	THR- 78	3.2	153.83	H-Bond (Protein Donor)	false
O1A	N	ALA- 79	3.37	140.02	H-Bond (Protein Donor)	false
C2'	CB	ALA- 79	4.3	0	Hydrophobic	false
N6	OH	TYR- 367	3	157.88	H-Bond (Ligand Donor)	false
C1'	CG2	ILE- 375	3.97	0	Hydrophobic	false
C1'	CD1	LEU- 404	4.49	0	Hydrophobic	false
O3B	CZ	ARG- 405	3.18	0	Ionic (Protein Cationic)	false
O2A	CZ	ARG- 405	3.53	0	Ionic (Protein Cationic)	false
C5'	CG	ARG- 405	3.77	0	Hydrophobic	false
C4'	CD2	LEU- 408	3.66	0	Hydrophobic	false