scPDB - 1iqg entry

Protein Data Bank Entry:

PDB ID : 1iqg

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2001-07-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Coagulation factor X
ID:	FA10_HUMAN
AC:	P00742
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.4.21.6

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	32.531
Number of residues:	37
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.354	330.750

% Hydrophobic	% Polar
36.73	63.27
According to VolSite

Ligand :

HET Code:	XME
Formula:	C26H29ClN5O4S
Molecular weight:	543.058 g/mol
DrugBank ID:	-
Buried Surface Area:	60.52 %
Polar Surface area:	116.04 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
4.95359	21.9722	7.53378

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
C26	CB	TYR- 99	4.36	0	Hydrophobic	false
C27	CE2	TYR- 99	4.21	0	Hydrophobic	false
C29	CE2	TYR- 99	3.83	0	Hydrophobic	false
C27	CZ	PHE- 174	4.09	0	Hydrophobic	false
C29	CE2	PHE- 174	4.21	0	Hydrophobic	false
C31	CE2	PHE- 174	3.54	0	Hydrophobic	false
C26	CB	PHE- 174	3.72	0	Hydrophobic	false
DuAr	DuAr	PHE- 174	3.97	0	Aromatic Face/Face	false
C9	CB	ALA- 190	4.24	0	Hydrophobic	false
C11	CB	ALA- 190	3.62	0	Hydrophobic	false
C10	CB	ALA- 190	3.73	0	Hydrophobic	false
C9	CG1	VAL- 213	3.5	0	Hydrophobic	false
CL7	CG1	VAL- 213	4.11	0	Hydrophobic	false
C29	CE3	TRP- 215	3.47	0	Hydrophobic	false
O15	N	GLY- 218	2.82	142.78	H-Bond (Protein Donor)	false
C1	SG	CYS- 220	3.68	0	Hydrophobic	false
CL7	CZ	TYR- 228	3.32	0	Hydrophobic	false