2IOF

Crystal structure of phosphonoacetaldehyde hydrolase with sodium borohydride-reduced substrate intermediate

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0000287	molecular_function	magnesium ion binding
A	0003824	molecular_function	catalytic activity
A	0016787	molecular_function	hydrolase activity
A	0019700	biological_process	organic phosphonate catabolic process
A	0046872	molecular_function	metal ion binding
A	0050194	molecular_function	phosphonoacetaldehyde hydrolase activity
K	0000287	molecular_function	magnesium ion binding
K	0003824	molecular_function	catalytic activity
K	0016787	molecular_function	hydrolase activity
K	0019700	biological_process	organic phosphonate catabolic process
K	0046872	molecular_function	metal ion binding
K	0050194	molecular_function	phosphonoacetaldehyde hydrolase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	7
Details	BINDING SITE FOR RESIDUE PO4 A 361

Chain	Residue
A	ASP12
A	ALA14
A	GLY50
A	LYS53
A	THR126
A	GLY127
A	MG462

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site_id	AC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE MG A 462

Chain	Residue
A	ASP186
A	PO4361
A	ASP12
A	ALA14

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site_id	AC3
Number of Residues	9
Details	BINDING SITE FOR RESIDUE PO4 K 361

Chain	Residue
K	ASP12
K	TRP13
K	ALA14
K	THR126
K	GLY127
K	ARG160
K	MG462
K	HOH535
K	HOH536

---

site_id	AC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MG K 462

Chain	Residue
K	ASP12
K	ALA14
K	ASP186
K	PO4361
K	HOH535

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	ACT_SITE: Nucleophile

Chain	Residue	Details
K	ASP12

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site_id	SWS_FT_FI2
Number of Residues	1
Details	ACT_SITE: Schiff-base intermediate with substrate

Chain	Residue	Details
K	LDH53

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site_id	SWS_FT_FI3
Number of Residues	3
Details	BINDING:

Chain	Residue	Details
K	ASP12
K	ALA14
K	ASP186

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Catalytic Information from CSA

site_id	CSA1
Number of Residues	2
Details	Annotated By Reference To The Literature 1lvh

Chain	Residue	Details
A	THR126
A	ARG160

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site_id	CSA2
Number of Residues	2
Details	Annotated By Reference To The Literature 1lvh

Chain	Residue	Details
K	THR126
K	ARG160

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site_id	CSA3
Number of Residues	5
Details	Annotated By Reference To The Literature 1lvh

Chain	Residue	Details
A	MET49
A	HIS56
A	LYS53
A	ALA45
A	ASP12

---

site_id	CSA4
Number of Residues	4
Details	Annotated By Reference To The Literature 1lvh

Chain	Residue	Details
K	MET49
K	HIS56
K	ALA45
K	ASP12

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site_id	MCSA1
Number of Residues	8
Details	M-CSA 181

Chain	Residue	Details
K	ASP12	hydrogen bond acceptor, metal ligand, nucleofuge, nucleophile
K	ALA14	metal ligand
K	ALA45	electrostatic stabiliser, hydrogen bond acceptor
K	MET49	activator, electrostatic stabiliser, hydrogen bond acceptor
K	LDH53	covalently attached, electron pair acceptor, electron pair donor, hydrogen bond acceptor, hydrogen bond donor, nucleofuge, nucleophile, polar interaction, proton acceptor, proton donor
K	HIS56	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
K	ARG160	electrostatic stabiliser, hydrogen bond donor
K	ASP186	metal ligand

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