4YAS

HYDROXYNITRILE LYASE COMPLEXED WITH CHLORALHYDRATE

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0003824	molecular_function	catalytic activity
A	0009694	biological_process	jasmonic acid metabolic process
A	0009696	biological_process	salicylic acid metabolic process
A	0016829	molecular_function	lyase activity
A	0047606	molecular_function	(S)-hydroxynitrile lyase activity
A	0052891	molecular_function	aliphatic (S)-hydroxynitrile lyase activity
A	0052892	molecular_function	aromatic (S)-hydroxynitrile lyase activity
A	0080030	molecular_function	methyl indole-3-acetate esterase activity
A	0080031	molecular_function	methyl salicylate esterase activity
A	0080032	molecular_function	methyl jasmonate esterase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	10
Details	BINDING SITE FOR RESIDUE SO4 A 400

Chain	Residue
A	LYS241
A	HOH638
A	HOH662
A	HOH693
A	THR137
A	LYS138
A	ASP139
A	GLY140
A	GLY232
A	GLY233

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site_id	AC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 A 401

Chain	Residue
A	LYS23
A	LYS170
A	HOH507
A	HOH520
A	HOH740
A	HOH817

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site_id	AC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 A 403

Chain	Residue
A	TYR116
A	TRP217
A	LYS229
A	HOH641
A	HOH699

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site_id	AC4
Number of Residues	8
Details	BINDING SITE FOR RESIDUE CLX A 300

Chain	Residue
A	THR11
A	ILE12
A	SER80
A	CYS81
A	ILE209
A	PHE210
A	HIS235
A	HOH500

---

site_id	CAT
Number of Residues	3
Details	ACTIVE SITE.

Chain	Residue
A	SER80
A	HIS235
A	ASP207

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	236
Details	Domain: {"description":"AB hydrolase-1","evidences":[{"evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	2
Details	Active site: {"description":"Proton donor/acceptor","evidences":[{"source":"PubMed","id":"14998991","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"18524775","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"PubMed","id":"10548044","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"14998991","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"18524775","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1SCK","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3C6Y","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3YAS","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PubMed","id":"14998991","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1SC9","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

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site_id	SWS_FT_FI5
Number of Residues	1
Details	Site: {"description":"Increases basicity of active site His","evidences":[{"source":"PubMed","id":"18524775","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

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Catalytic Information from CSA

site_id	CSA1
Number of Residues	4
Details	Annotated By Reference To The Literature 1c4x

Chain	Residue	Details
A	ASP207
A	SER80
A	THR11
A	HIS235

---

site_id	CSA2
Number of Residues	3
Details	Annotated By Reference To The Literature 1c4x

Chain	Residue	Details
A	SER80
A	ASP207
A	HIS235

---

site_id	MCSA1
Number of Residues	6
Details	M-CSA 217

Chain	Residue	Details
A	THR11	electrostatic stabiliser, hydrogen bond donor
A	SER80	electrostatic stabiliser, proton acceptor, proton donor, proton relay
A	CYS81	electrostatic stabiliser
A	ASP207	electrostatic stabiliser, increase acidity, increase basicity
A	HIS235	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
A	LYS236	activator, electrostatic stabiliser, hydrogen bond donor, steric role

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