scPDB - 4btt entry

Protein Data Bank Entry:

PDB ID : 4btt

Resolution :2.590 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
B	100 %

Ligand binding site composition:

B-Factor:	35.571
Number of residues:	36
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.804	482.625

% Hydrophobic	% Polar
42.66	57.34
According to VolSite

Ligand :

HET Code:	VYR
Formula:	C28H33ClN4O7S2
Molecular weight:	637.167 g/mol
DrugBank ID:	-
Buried Surface Area:	55.01 %
Polar Surface area:	167.9 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	1
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
-11.3529	-6.79095	-22.0285

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	CG	GLN- 61	3.86	0	Hydrophobic	false
C21	CE2	TYR- 99	4.11	0	Hydrophobic	false
C1	CD1	TYR- 99	3.7	0	Hydrophobic	false
C14	CE1	PHE- 174	3.54	0	Hydrophobic	false
C5	CD2	PHE- 174	3.77	0	Hydrophobic	false
CL	CB	ALA- 190	3.68	0	Hydrophobic	false
S37	CB	ALA- 190	4.38	0	Hydrophobic	false
C23	CG	GLN- 192	4.11	0	Hydrophobic	false
CL	CG1	VAL- 213	4.34	0	Hydrophobic	false
C1	CD2	TRP- 215	3.5	0	Hydrophobic	false
C13	CE3	TRP- 215	4.02	0	Hydrophobic	false
O43	N	GLY- 216	3.46	158.9	H-Bond (Protein Donor)	false
N16	O	GLY- 216	2.85	121.81	H-Bond (Ligand Donor)	false
C14	CG	GLU- 217	4.08	0	Hydrophobic	false
CL	CZ	TYR- 228	3.44	0	Hydrophobic	false