scPDB - 1nfx entry

Protein Data Bank Entry:

PDB ID : 1nfx

Resolution :2.150 Å

Experimental Method : X-ray

Deposition Date : 2002-12-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	8.520	8.520	8.520	0.000	8.520	2

List of CHEMBLId :

CHEMBL157813

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:	26.465
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.132	236.250

% Hydrophobic	% Polar
35.71	64.29
According to VolSite

Ligand :

HET Code:	RDR
Formula:	C22H21ClN4O4S2
Molecular weight:	505.010 g/mol
DrugBank ID:	-
Buried Surface Area:	57.43 %
Polar Surface area:	132.36 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
7.5617	5.2273	22.2599

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
C10	CZ	PHE- 174	3.9	0	Hydrophobic	false
DuAr	DuAr	PHE- 174	3.91	0	Aromatic Face/Face	false
CL33	CB	ALA- 190	3.82	0	Hydrophobic	false
C31	CB	ALA- 190	3.68	0	Hydrophobic	false
CL33	CG1	VAL- 213	3.84	0	Hydrophobic	false
C30	CG1	VAL- 213	3.68	0	Hydrophobic	false
O18	N	GLY- 218	2.87	147.56	H-Bond (Protein Donor)	false
C27	SG	CYS- 220	4.42	0	Hydrophobic	false
CL33	CZ	TYR- 228	3.53	0	Hydrophobic	false
N16	O	HOH- 337	2.64	174.09	H-Bond (Ligand Donor)	false