scPDB - 2ywv entry

Protein Data Bank Entry:

PDB ID : 2ywv

Resolution :1.750 Å

Experimental Method : X-ray

Deposition Date : 2007-04-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Phosphoribosylaminoimidazole-succinocarboxamide synthase
ID:	Q5L3D5_GEOKA
AC:	Q5L3D5
Organism:	Geobacillus kaustophilus
Reign:	Bacteria
TaxID:	235909
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	19.427
Number of residues:	30
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.869	455.625

% Hydrophobic	% Polar
57.04	42.96
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	70.96 %
Polar Surface area:	260.7 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
9.2773	1.73659	4.74959

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
C4'	CE2	TYR- 9	3.82	0	Hydrophobic	false
O1B	N	LYS- 12	2.65	161.05	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 12	3.36	153.7	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 12	3.36	0	Ionic (Protein Cationic)	false
O2B	NZ	LYS- 12	3.91	0	Ionic (Protein Cationic)	false
O2A	N	ALA- 13	2.85	150.05	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 14	2.78	163.91	H-Bond (Protein Donor)	false
O2A	N	LYS- 14	2.68	147.66	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 14	2.78	0	Ionic (Protein Cationic)	false
C5'	CD1	ILE- 16	4.34	0	Hydrophobic	false
C4'	CG1	ILE- 16	4.22	0	Hydrophobic	false
N6	ND1	HIS- 70	2.73	152.69	H-Bond (Ligand Donor)	false
N6	O	ARG- 83	2.84	162.61	H-Bond (Ligand Donor)	false
N1	N	VAL- 85	3.26	167.5	H-Bond (Protein Donor)	false
C1'	CG1	ILE- 87	4.07	0	Hydrophobic	false
O2B	NZ	LYS- 124	2.94	159.96	H-Bond (Protein Donor)	false
O2B	NZ	LYS- 124	2.94	0	Ionic (Protein Cationic)	false
O3B	NZ	LYS- 124	3.95	0	Ionic (Protein Cationic)	false
O2'	OE1	GLU- 180	2.68	160.48	H-Bond (Ligand Donor)	false
O2B	MG	MG- 701	2.22	0	Metal Acceptor	false
O1A	MG	MG- 701	2.44	0	Metal Acceptor	false