2VE1

Isopenicillin N synthase with substrate analogue AsMCOV (oxygen exposed 1min 20bar)

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0005506	molecular_function	iron ion binding
A	0005737	cellular_component	cytoplasm
A	0005829	cellular_component	cytosol
A	0009058	biological_process	biosynthetic process
A	0016216	molecular_function	isopenicillin-N synthase activity
A	0016491	molecular_function	oxidoreductase activity
A	0017000	biological_process	antibiotic biosynthetic process
A	0031418	molecular_function	L-ascorbic acid binding
A	0042318	biological_process	penicillin biosynthetic process
A	0044249	biological_process	cellular biosynthetic process
A	0044283	biological_process	small molecule biosynthetic process
A	0046872	molecular_function	metal ion binding
A	1901362	biological_process	organic cyclic compound biosynthetic process

Functional Information from PDB Data

site_id	AC1
Number of Residues	6
Details	binding site for residue FE2 A 401

Chain	Residue
A	HIS214
A	ASP216
A	HIS270
A	W2X402
A	M11403
A	HOH555

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site_id	AC2
Number of Residues	19
Details	binding site for residue W2X A 402

Chain	Residue
A	TYR189
A	PHE211
A	HIS214
A	ASP216
A	HIS270
A	SER281
A	PHE285
A	LEU321
A	LEU324
A	FE2401
A	M11403
A	HOH509
A	HOH535
A	HOH555
A	HOH593
A	HOH605
A	ARG87
A	TYR91
A	SER183

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site_id	AC3
Number of Residues	16
Details	binding site for residue M11 A 403

Chain	Residue
A	ARG87
A	TYR91
A	SER183
A	TYR189
A	PHE211
A	HIS214
A	ASP216
A	SER281
A	PHE285
A	LEU321
A	FE2401
A	W2X402
A	HOH509
A	HOH535
A	HOH593
A	HOH605

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Functional Information from PROSITE/UniProt

site_id	PS00185
Number of Residues	10
Details	IPNS_1 Isopenicillin N synthase signature 1. KkAveSfCYL

Chain	Residue	Details
A	LYS97-LEU106

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site_id	PS00186
Number of Residues	14
Details	IPNS_2 Isopenicillin N synthase signature 2. LInCGSymAhlTnN

Chain	Residue	Details
A	LEU250-ASN263

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	5
Details	BINDING: BINDING => ECO:0000269|PubMed:10537113, ECO:0000269|PubMed:28703303, ECO:0000269|PubMed:9194566, ECO:0007744|PDB:1BK0, ECO:0007744|PDB:1QJE, ECO:0007744|PDB:2BJS

Chain	Residue	Details
A	TYR189
A	ASP216
A	SER281
A	ARG87
A	TYR91

---

site_id	SWS_FT_FI2
Number of Residues	1
Details	BINDING: BINDING => ECO:0000269|PubMed:10537113, ECO:0000269|PubMed:28703303, ECO:0000269|PubMed:9194566, ECO:0007744|PDB:1QJE, ECO:0007744|PDB:2BJS

Chain	Residue	Details
A	SER183

---

site_id	SWS_FT_FI3
Number of Residues	1
Details	BINDING: BINDING => ECO:0000269|PubMed:10537113, ECO:0000269|PubMed:9194566, ECO:0007744|PDB:1QJE

Chain	Residue	Details
A	HIS214

---

site_id	SWS_FT_FI4
Number of Residues	1
Details	BINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU00805, ECO:0007744|PDB:1BK0, ECO:0007744|PDB:1BLZ, ECO:0007744|PDB:1HB1, ECO:0007744|PDB:1HB2, ECO:0007744|PDB:1HB3, ECO:0007744|PDB:1HB4, ECO:0007744|PDB:1OBN, ECO:0007744|PDB:1OC1, ECO:0007744|PDB:1ODM, ECO:0007744|PDB:1ODN, ECO:0007744|PDB:1QIQ, ECO:0007744|PDB:1QJE, ECO:0007744|PDB:1QJF, ECO:0007744|PDB:1UZW, ECO:0007744|PDB:1W03, ECO:0007744|PDB:1W04, ECO:0007744|PDB:1W05, ECO:0007744|PDB:1W06, ECO:0007744|PDB:1W3V, ECO:0007744|PDB:1W3X, ECO:0007744|PDB:2BU9, ECO:0007744|PDB:2IVI, ECO:0007744|PDB:2IVJ, ECO:0007744|PDB:2JB4, ECO:0007744|PDB:2VAU, ECO:0007744|PDB:2VBB, ECO:0007744|PDB:2VBD, ECO:0007744|PDB:2VBP, ECO:0007744|PDB:2VCM, ECO:0007744|PDB:2VE1, ECO:0007744|PDB:2WO7, ECO:0007744|PDB:2Y60, ECO:0007744|PDB:2Y6F, ECO:0007744|PDB:3ZKU, ECO:0007744|PDB:3ZOI, ECO:0007744|PDB:4BB3

Chain	Residue	Details
A	HIS270

---

site_id	SWS_FT_FI5
Number of Residues	1
Details	BINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU00805

Chain	Residue	Details
A	ARG279

---

site_id	SWS_FT_FI6
Number of Residues	1
Details	SITE: Transition state stabilizer => ECO:0007744|PDB:1QJE

Chain	Residue	Details
A	PHE211

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Catalytic Information from CSA

site_id	MCSA1
Number of Residues	4
Details	M-CSA 145

Chain	Residue	Details
A	PHE211	polar/non-polar interaction, steric role
A	HIS214	metal ligand
A	ASP216	metal ligand
A	HIS270	metal ligand

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