scPDB - 4btu entry

Protein Data Bank Entry:

PDB ID : 4btu

Resolution :2.370 Å

Experimental Method : X-ray

Deposition Date : 2013-06-19

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
F	100 %

Ligand binding site composition:

B-Factor:	35.799
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.461	371.250

% Hydrophobic	% Polar
34.55	65.45
According to VolSite

Ligand :

HET Code:	6XS
Formula:	C24H29Cl2FN5O5S2
Molecular weight:	621.552 g/mol
DrugBank ID:	-
Buried Surface Area:	56.57 %
Polar Surface area:	156.94 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
36.4086	-24.4689	-37.6087

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
C1	CG	TYR- 99	4.19	0	Hydrophobic	false
C6	CD1	TYR- 99	3.71	0	Hydrophobic	false
CL3	CB	ALA- 190	3.79	0	Hydrophobic	false
CL3	CG1	VAL- 213	3.63	0	Hydrophobic	false
S30	CG1	VAL- 213	3.72	0	Hydrophobic	false
CL4	CE3	TRP- 215	4.47	0	Hydrophobic	false
C1	CD2	TRP- 215	3.5	0	Hydrophobic	false
O38	N	GLY- 216	3.12	159.39	H-Bond (Protein Donor)	false
N16	O	GLY- 216	2.8	125.74	H-Bond (Ligand Donor)	false
N27	O	GLY- 219	3.12	157.27	H-Bond (Ligand Donor)	false
CL3	CZ	TYR- 228	3.63	0	Hydrophobic	false