scPDB - 1ihx entry

Protein Data Bank Entry:

PDB ID : 1ihx

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2001-04-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Glyceraldehyde-3-phosphate dehydrogenase
ID:	G3P_PANVR
AC:	P56649
Organism:	Panulirus versicolor
Reign:	Eukaryota
TaxID:	150436
EC Number:	1.2.1.12

Chains:

Chain Name:	Percentage of Residues within binding site
A	8 %
C	92 %

Ligand binding site composition:

B-Factor:	41.976
Number of residues:	52
Including
Standard Amino Acids:	50
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.818	583.875

% Hydrophobic	% Polar
41.62	58.38
According to VolSite

Ligand :

HET Code:	SND
Formula:	C21H26N7O13P2S
Molecular weight:	678.483 g/mol
DrugBank ID:	DB03893
Buried Surface Area:	57.07 %
Polar Surface area:	358.56 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
50.5607	-9.44868	32.2304

Binding mode :

What is Poseview ?

2D View
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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
O1N	N	ILE- 11	2.8	177.07	H-Bond (Protein Donor)	false
C5D	CG1	ILE- 11	4.45	0	Hydrophobic	false
C3N	CD1	ILE- 11	4.32	0	Hydrophobic	false
O3B	OD2	ASP- 32	2.94	167.56	H-Bond (Ligand Donor)	false
O2B	OD2	ASP- 32	3.38	133.74	H-Bond (Ligand Donor)	false
O2B	OD1	ASP- 32	2.61	168.05	H-Bond (Ligand Donor)	false
C2B	CD1	PHE- 34	4.33	0	Hydrophobic	false
N6A	O	MET- 77	2.85	130.43	H-Bond (Ligand Donor)	false
C4D	CB	ALA- 120	4.48	0	Hydrophobic	false
C3N	SG	CYS- 149	3.7	0	Hydrophobic	false
S7N	CB	CYS- 149	4.1	0	Hydrophobic	false
C4N	CB	CYS- 149	3.25	0	Hydrophobic	false
S7N	CB	ASN- 313	3.86	0	Hydrophobic	false
O1N	O	HOH- 547	2.78	156.59	H-Bond (Protein Donor)	false