scPDB - 1kh3 entry

Protein Data Bank Entry:

PDB ID : 1kh3

Resolution :2.150 Å

Experimental Method : X-ray

Deposition Date : 2001-11-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Argininosuccinate synthase
ID:	ASSY_THET8
AC:	P59846
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	300852
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	30.160
Number of residues:	37
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.342	543.375

% Hydrophobic	% Polar
35.40	64.60
According to VolSite

Ligand :

HET Code:	ANP
Formula:	C10H13N6O12P3
Molecular weight:	502.164 g/mol
DrugBank ID:	-
Buried Surface Area:	59.85 %
Polar Surface area:	322.68 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
3.00571	57.8683	67.9336

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
O2'	O	ALA- 6	2.72	172.21	H-Bond (Ligand Donor)	false
C2'	CB	ALA- 6	3.96	0	Hydrophobic	false
C3'	CG2	THR- 13	3.82	0	Hydrophobic	false
N6	O	ALA- 33	2.91	168.88	H-Bond (Ligand Donor)	false
N1	N	ALA- 33	2.88	157.78	H-Bond (Protein Donor)	false
O3'	O	GLY- 114	3.35	132.69	H-Bond (Ligand Donor)	false
O2'	N	GLY- 114	3.07	163.35	H-Bond (Protein Donor)	false
C4'	CE1	PHE- 125	3.96	0	Hydrophobic	false
C1'	CZ	PHE- 125	3.61	0	Hydrophobic	false
N3B	O	MET- 174	3.06	150.4	H-Bond (Ligand Donor)	false
O1B	CZ	ARG- 520	3.73	0	Ionic (Protein Cationic)	false
O1B	NH1	ARG- 520	2.62	130.75	H-Bond (Protein Donor)	false
O1B	N	ASP- 530	2.86	162.28	H-Bond (Protein Donor)	false
O1B	N	ASP- 530	2.86	0	Ionic (Protein Cationic)	false
O2B	N	ASP- 530	2.85	0	Ionic (Protein Cationic)	false
O3G	MG	MG- 550	2.37	0	Metal Acceptor	false
O2B	MG	MG- 550	2.38	0	Metal Acceptor	false
O2A	MG	MG- 550	2.57	0	Metal Acceptor	false
O1A	O	HOH- 1536	2.91	179.99	H-Bond (Protein Donor)	false