scPDB - 2cej entry

Protein Data Bank Entry:

PDB ID : 2cej

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2006-02-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Pol protein
ID:	Q8Q3H0_9HIV1
AC:	Q8Q3H0
Organism:	Human immunodeficiency virus 1
Reign:	Viruses
TaxID:	11676
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	10.973
Number of residues:	47
Including
Standard Amino Acids:	46
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.875	766.125

% Hydrophobic	% Polar
44.05	55.95
According to VolSite

Ligand :

HET Code:	1AH
Formula:	C34H41BrN4O6
Molecular weight:	681.617 g/mol
DrugBank ID:	-
Buried Surface Area:	73.31 %
Polar Surface area:	140.22 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	5
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
12.4711	22.7779	5.17798

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
C27	CD2	LEU- 23	3.65	0	Hydrophobic	false
O6	OD2	ASP- 25	2.71	155.68	H-Bond (Ligand Donor)	false
C44	CB	ALA- 28	3.72	0	Hydrophobic	false
C7	CB	ASP- 29	4.45	0	Hydrophobic	false
O3	N	ASP- 29	3.01	164.07	H-Bond (Protein Donor)	false
C43	CB	ASP- 30	4.24	0	Hydrophobic	false
C44	CG1	VAL- 32	4.14	0	Hydrophobic	false
C43	CD1	ILE- 47	4.45	0	Hydrophobic	false
C86	CD1	ILE- 47	3.89	0	Hydrophobic	false
N1	O	GLY- 48	3.1	155.53	H-Bond (Ligand Donor)	false
C32	CD1	ILE- 50	3.96	0	Hydrophobic	false
C53	CD1	ILE- 50	4.46	0	Hydrophobic	false
C25	CG	PRO- 81	3.64	0	Hydrophobic	false
C27	CG1	VAL- 82	3.35	0	Hydrophobic	false
C44	CD1	ILE- 84	3.86	0	Hydrophobic	false
C23	CD1	ILE- 84	3.65	0	Hydrophobic	false
BR	CD	ARG- 108	3.78	0	Hydrophobic	false
BR	CD1	LEU- 123	4.11	0	Hydrophobic	false
C35	CD1	LEU- 123	3.56	0	Hydrophobic	false
N12	O	GLY- 127	3.46	168.28	H-Bond (Ligand Donor)	false
O60	O	GLY- 127	2.87	147.72	H-Bond (Ligand Donor)	false
C53	CB	ALA- 128	3.62	0	Hydrophobic	false
O60	N	ASP- 129	2.81	148.34	H-Bond (Protein Donor)	false
C58	CB	ASP- 129	4.28	0	Hydrophobic	false
C55	CB	ASP- 130	3.54	0	Hydrophobic	false
C55	CG2	VAL- 132	3.35	0	Hydrophobic	false
C57	CB	ILE- 147	4.1	0	Hydrophobic	false
C56	CG2	ILE- 147	3.59	0	Hydrophobic	false
C55	CD1	ILE- 147	3.68	0	Hydrophobic	false
C24	CB	ILE- 150	4.35	0	Hydrophobic	false
C86	CG1	ILE- 150	3.43	0	Hydrophobic	false
C37	CB	PRO- 181	4.04	0	Hydrophobic	false
BR	CG1	VAL- 182	3.92	0	Hydrophobic	false
C35	CG2	VAL- 182	3.42	0	Hydrophobic	false
C54	CG2	ILE- 184	4.5	0	Hydrophobic	false
C34	CD1	ILE- 184	3.97	0	Hydrophobic	false