scPDB - 1p7t entry

Protein Data Bank Entry:

PDB ID : 1p7t

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2003-05-05

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Malate synthase G
ID:	MASZ_ECOLI
AC:	P37330
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	25.822
Number of residues:	46
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
1.345	725.625

% Hydrophobic	% Polar
60.47	39.53
According to VolSite

Ligand :

HET Code:	ACO
Formula:	C23H34N7O17P3S
Molecular weight:	805.539 g/mol
DrugBank ID:	-
Buried Surface Area:	57.32 %
Polar Surface area:	429.68 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	20

Mass center Coordinates

X	Y	Z
52.6827	113.821	164.769

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
N6A	O	VAL- 118	2.95	147.49	H-Bond (Ligand Donor)	false
C2P	CG1	VAL- 118	3.87	0	Hydrophobic	false
C1B	CE1	TYR- 126	4.19	0	Hydrophobic	false
CAP	CE1	TYR- 126	3.95	0	Hydrophobic	false
C2B	CZ	TYR- 126	3.42	0	Hydrophobic	false
O3A	OH	TYR- 126	2.67	165.09	H-Bond (Protein Donor)	false
N3A	ND2	ASN- 129	3.07	140.07	H-Bond (Protein Donor)	false
O2B	ND2	ASN- 129	3.27	127.35	H-Bond (Protein Donor)	false
O7A	CZ	ARG- 311	3.7	0	Ionic (Protein Cationic)	false
O8A	CZ	ARG- 311	3.9	0	Ionic (Protein Cationic)	false
O7A	NH2	ARG- 311	2.57	141.99	H-Bond (Protein Donor)	false
O8A	NH1	ARG- 311	3.3	160.97	H-Bond (Protein Donor)	false
O8A	NH2	ARG- 311	3.49	148.88	H-Bond (Protein Donor)	false
O	NH2	ARG- 338	2.89	163.53	H-Bond (Protein Donor)	false
O	NH1	ARG- 338	3.41	135.27	H-Bond (Protein Donor)	false
CH3	CD1	LEU- 454	3.79	0	Hydrophobic	false
C2P	CE	MET- 508	3.26	0	Hydrophobic	false
S1P	CB	MET- 508	3.92	0	Hydrophobic	false
S1P	CE3	TRP- 534	4.12	0	Hydrophobic	false
C6P	SG	CSO- 617	3.87	0	Hydrophobic	false
CDP	SG	CSO- 617	3.37	0	Hydrophobic	false
CCP	CB	LYS- 619	4.09	0	Hydrophobic	false
CEP	CB	MET- 629	4.04	0	Hydrophobic	false
C2P	SD	MET- 629	4.34	0	Hydrophobic	false
S1P	CE	MET- 629	3.63	0	Hydrophobic	false
CH3	CE	MET- 629	4.33	0	Hydrophobic	false
CH3	CB	ALA- 633	3.23	0	Hydrophobic	false