scPDB - 2fxd entry

Protein Data Bank Entry:

PDB ID : 2fxd

Resolution :1.600 Å

Experimental Method : X-ray

Deposition Date : 2006-02-04

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:	Q90HG9_9HIV1
AC:	Q90HG9
Organism:	Human immunodeficiency virus 1
Reign:	Viruses
TaxID:	11676
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	52 %
B	48 %

Ligand binding site composition:

B-Factor:	14.406
Number of residues:	46
Including
Standard Amino Acids:	46
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.008	914.625

% Hydrophobic	% Polar
45.76	54.24
According to VolSite

Ligand :

HET Code:	DR7
Formula:	C38H52N6O7
Molecular weight:	704.855 g/mol
DrugBank ID:	DB01072
Buried Surface Area:	64.41 %
Polar Surface area:	171.21 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	5
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
6.18561	1.19335	12.8702

Binding mode :

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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
CAR	CD	ARG- 8	3.97	0	Hydrophobic	false
CAO	CD1	ILE- 10	3.53	0	Hydrophobic	false
CBQ	CD1	LEU- 23	4.12	0	Hydrophobic	false
CAV	CD1	LEU- 23	4.1	0	Hydrophobic	false
OAM	OD2	ASP- 25	3.22	128.45	H-Bond (Ligand Donor)	false
OAM	OD1	ASP- 25	2.57	164.54	H-Bond (Ligand Donor)	false
OAM	OD2	ASP- 25	2.57	152.33	H-Bond (Protein Donor)	false
NBG	O	GLY- 27	3.11	151.57	H-Bond (Ligand Donor)	false
NBH	O	GLY- 27	2.98	169.99	H-Bond (Ligand Donor)	false
CG1	CB	ALA- 28	3.94	0	Hydrophobic	false
CAF	CB	ALA- 28	3.76	0	Hydrophobic	false
CAA	CB	ASP- 29	4.27	0	Hydrophobic	false
CAB	CB	ASP- 29	4.18	0	Hydrophobic	false
OAI	N	ASP- 29	2.98	171.93	H-Bond (Protein Donor)	false
OAJ	N	ASP- 29	2.97	171.11	H-Bond (Protein Donor)	false
CAE	CB	ASP- 30	4.38	0	Hydrophobic	false
CAG	CB	ASP- 30	4.23	0	Hydrophobic	false
CAE	CG2	VAL- 32	4.22	0	Hydrophobic	false
CAF	CG2	VAL- 32	4.49	0	Hydrophobic	false
CAG	CG2	VAL- 32	4.23	0	Hydrophobic	false
CG2	CD1	ILE- 47	4.04	0	Hydrophobic	false
CAH	CD1	ILE- 47	4.08	0	Hydrophobic	false
N	O	GLY- 48	2.9	166.53	H-Bond (Ligand Donor)	false
NBF	O	GLY- 48	2.93	166.81	H-Bond (Ligand Donor)	false
CG2	CG1	ILE- 50	3.71	0	Hydrophobic	false
CG1	CG1	ILE- 50	4.09	0	Hydrophobic	false
CAH	CG1	ILE- 50	3.77	0	Hydrophobic	false
CAF	CD1	ILE- 50	4.23	0	Hydrophobic	false
CBB	CG1	ILE- 50	4.25	0	Hydrophobic	false
CAN	CB	PRO- 81	3.98	0	Hydrophobic	false
CAO	CB	PHE- 82	4.08	0	Hydrophobic	false
CAN	CB	PHE- 82	4.07	0	Hydrophobic	false
CG1	CG1	VAL- 84	4.38	0	Hydrophobic	false
CBA	CG1	VAL- 84	4.29	0	Hydrophobic	false
CAF	CG2	VAL- 84	4.18	0	Hydrophobic	false
CAZ	CG2	VAL- 84	3.47	0	Hydrophobic	false