scPDB - 1hih entry

Protein Data Bank Entry:

PDB ID : 1hih

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 1995-03-31

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Gag-Pol polyprotein
ID:	POL_HV1B1
AC:	P03366
Organism:	Human immunodeficiency virus type 1 group M subtype B
Reign:	Viruses
TaxID:	11678
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	50 %
B	50 %

Ligand binding site composition:

B-Factor:	17.630
Number of residues:	40
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.662	786.375

% Hydrophobic	% Polar
42.49	57.51
According to VolSite

Ligand :

HET Code:	C20
Formula:	C31H51N5O5
Molecular weight:	573.767 g/mol
DrugBank ID:	-
Buried Surface Area:	65.53 %
Polar Surface area:	139.86 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	5
Rings:	2
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	15

Mass center Coordinates

X	Y	Z
5.25739	-1.53798	14.0348

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
C15	CD2	LEU- 23	3.94	0	Hydrophobic	false
O21	OD2	ASP- 25	2.96	143.28	H-Bond (Ligand Donor)	false
O21	OD1	ASP- 25	2.53	130.12	H-Bond (Ligand Donor)	false
N11	O	GLY- 27	2.95	152.23	H-Bond (Ligand Donor)	false
N31	O	GLY- 27	3.14	160.08	H-Bond (Ligand Donor)	false
C7	CB	ALA- 28	4.03	0	Hydrophobic	false
C37	CB	ALA- 28	3.79	0	Hydrophobic	false
O3	N	ASP- 29	2.91	162.45	H-Bond (Protein Donor)	false
O40	N	ASP- 29	2.89	165.28	H-Bond (Protein Donor)	false
C38	CB	ASP- 30	4.27	0	Hydrophobic	false
C7	CG2	VAL- 32	4.31	0	Hydrophobic	false
C8	CG2	VAL- 32	3.71	0	Hydrophobic	false
C37	CG2	VAL- 32	4.36	0	Hydrophobic	false
C38	CG2	VAL- 32	4.15	0	Hydrophobic	false
C8	CD1	ILE- 47	4.21	0	Hydrophobic	false
C38	CD1	ILE- 47	4.28	0	Hydrophobic	false
N4	O	GLY- 48	3.09	165.96	H-Bond (Ligand Donor)	false
N35	O	GLY- 48	2.91	172.9	H-Bond (Ligand Donor)	false
C19	CD1	ILE- 50	4.34	0	Hydrophobic	false
C24	CG1	ILE- 50	4.48	0	Hydrophobic	false
C26	CG1	ILE- 50	4.21	0	Hydrophobic	false
C7	CG1	ILE- 50	3.99	0	Hydrophobic	false
C37	CD1	ILE- 50	3.64	0	Hydrophobic	false
C27	CG	PRO- 81	3.92	0	Hydrophobic	false
C18	CG	PRO- 81	3.43	0	Hydrophobic	false
C28	CG1	VAL- 82	3.5	0	Hydrophobic	false
C16	CG1	VAL- 82	3.65	0	Hydrophobic	false
C7	CD1	ILE- 84	3.63	0	Hydrophobic	false
C24	CD1	ILE- 84	4.38	0	Hydrophobic	false
C26	CD1	ILE- 84	3.8	0	Hydrophobic	false
C37	CD1	ILE- 84	3.83	0	Hydrophobic	false
C19	CD1	ILE- 84	4.06	0	Hydrophobic	false