scPDB - 4djr entry

Protein Data Bank Entry:

PDB ID : 4djr

Resolution :1.550 Å

Experimental Method : X-ray

Deposition Date : 2012-02-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Pol polyprotein
ID:	Q90K99_9HIV1
AC:	Q90K99
Organism:	Human immunodeficiency virus 1
Reign:	Viruses
TaxID:	11676
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	45 %
B	55 %

Ligand binding site composition:

B-Factor:	16.371
Number of residues:	43
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.040	796.500

% Hydrophobic	% Polar
42.80	57.20
According to VolSite

Ligand :

HET Code:	0KJ
Formula:	C28H36N4O6S2
Molecular weight:	588.739 g/mol
DrugBank ID:	-
Buried Surface Area:	64.6 %
Polar Surface area:	174.55 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	14

Mass center Coordinates

X	Y	Z
19.1629	30.1909	13.9242

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
C37	CD2	LEU- 23	3.82	0	Hydrophobic	false
C15	CD2	LEU- 23	4.03	0	Hydrophobic	false
O18	OD1	ASP- 25	2.5	169.93	H-Bond (Ligand Donor)	false
O18	OD1	ASP- 25	2.62	168.52	H-Bond (Protein Donor)	false
N20	O	GLY- 27	3.15	157.46	H-Bond (Ligand Donor)	false
C16	CB	ALA- 28	4.42	0	Hydrophobic	false
C7	CB	ALA- 28	3.35	0	Hydrophobic	false
O28	N	ASP- 29	2.74	151.3	H-Bond (Protein Donor)	false
N1	N	ASP- 30	3.14	143.45	H-Bond (Protein Donor)	false
C7	CG2	VAL- 32	3.77	0	Hydrophobic	false
S1	CB	ILE- 47	3.93	0	Hydrophobic	false
C22	CD1	ILE- 50	4.03	0	Hydrophobic	false
C14	CG1	ILE- 50	4.27	0	Hydrophobic	false
C33	CB	ILE- 50	4.21	0	Hydrophobic	false
C5	CD1	ILE- 50	4.27	0	Hydrophobic	false
C18	CB	PRO- 81	4.29	0	Hydrophobic	false
C35	CG	PRO- 81	3.58	0	Hydrophobic	false
C15	CG2	VAL- 82	3.81	0	Hydrophobic	false
C36	CG2	VAL- 82	3.24	0	Hydrophobic	false
C15	CG2	ILE- 84	4.2	0	Hydrophobic	false
C6	CG2	ILE- 84	4.41	0	Hydrophobic	false
C33	CD1	ILE- 84	3.97	0	Hydrophobic	false
N29	O	HOH- 222	2.75	136.74	H-Bond (Ligand Donor)	false