scPDB - 4d9e entry

Protein Data Bank Entry:

PDB ID : 4d9e

Resolution :2.470 Å

Experimental Method : X-ray

Deposition Date : 2012-01-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	D-cysteine desulfhydrase
ID:	DCYD_SALTY
AC:	Q8ZNT7
Organism:	Salmonella typhimurium
Reign:	Bacteria
TaxID:	99287
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	16.364
Number of residues:	42
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.611	732.375

% Hydrophobic	% Polar
41.47	58.53
According to VolSite

Ligand :

HET Code:	LCS
Formula:	C11H12N3O7P
Molecular weight:	329.203 g/mol
DrugBank ID:	DB03787
Buried Surface Area:	75.41 %
Polar Surface area:	166.04 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	2
Rings:	2
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
24.3675	71.4907	8.70264

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
O4P	ND2	ASN- 50	3.29	128.73	H-Bond (Protein Donor)	false
O1P	NZ	LYS- 51	3.32	161.9	H-Bond (Protein Donor)	false
O1P	NZ	LYS- 51	3.32	0	Ionic (Protein Cationic)	false
O3P	NZ	LYS- 51	2.89	0	Ionic (Protein Cationic)	false
O	OG	SER- 78	3.25	150.09	H-Bond (Protein Donor)	false
O3	ND2	ASN- 79	2.69	168.26	H-Bond (Protein Donor)	false
O2P	N	GLY- 194	3	165.24	H-Bond (Protein Donor)	false
O1P	OG	SER- 195	2.63	164.06	H-Bond (Protein Donor)	false
O1P	N	SER- 195	2.8	140.19	H-Bond (Protein Donor)	false
CB	CB	SER- 195	4.02	0	Hydrophobic	false
O1P	N	ALA- 196	3.44	133.18	H-Bond (Protein Donor)	false
O2P	N	ALA- 196	3.21	148.8	H-Bond (Protein Donor)	false
O4P	OG1	THR- 198	3.46	143.14	H-Bond (Protein Donor)	false
O3P	N	THR- 198	2.99	155.3	H-Bond (Protein Donor)	false
O3P	OG1	THR- 198	2.57	155.06	H-Bond (Protein Donor)	false
C2A	CB	TYR- 287	3.69	0	Hydrophobic	false
C3	CB	TYR- 287	4.4	0	Hydrophobic	false
C5A	CD1	TYR- 287	4.11	0	Hydrophobic	false
CB	CE1	TYR- 287	3.78	0	Hydrophobic	false
OG	OH	TYR- 287	3.46	161.83	H-Bond (Protein Donor)	false
DuAr	DuAr	TYR- 287	3.61	0	Aromatic Face/Face	false
C2A	CG2	THR- 288	4.4	0	Hydrophobic	false
N1	OG1	THR- 315	2.76	162.58	H-Bond (Protein Donor)	false
C2A	CB	THR- 315	4.02	0	Hydrophobic	false
O	O	HOH- 518	3.35	159.68	H-Bond (Protein Donor)	false