1W04

Isopenicillin N Synthase Aminoadipoyl-Cysteinyl-Glycine-Fe-NO Complex

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0005506	molecular_function	iron ion binding
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	0044283	biological_process	small molecule biosynthetic process
A	0046872	molecular_function	metal ion binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE FE2 A1333

Chain	Residue
A	HIS214
A	ASP216
A	HIS270
A	HCG1332
A	HOA1334
A	HOH2230

---

site_id	AC2
Number of Residues	9
Details	BINDING SITE FOR RESIDUE SO4 A1335

Chain	Residue
A	HOH2167
A	HOH2176
A	HOH2320
A	HOH2321
A	HOH2322
A	HOH2323
A	ARG53
A	ASP140
A	PHE141

---

site_id	AC3
Number of Residues	11
Details	BINDING SITE FOR RESIDUE SO4 A1336

Chain	Residue
A	ARG116
A	THR121
A	PRO122
A	LYS273
A	HOH2144
A	HOH2248
A	HOH2282
A	HOH2324
A	HOH2325
A	HOH2326
A	HOH2327

---

site_id	AC4
Number of Residues	20
Details	BINDING SITE FOR RESIDUE HCG A1332

Chain	Residue
A	ARG87
A	TYR91
A	SER183
A	ILE187
A	TYR189
A	PHE211
A	HIS214
A	ASP216
A	VAL272
A	SER281
A	PRO283
A	PHE285
A	FE21333
A	HOA1334
A	HOH2240
A	HOH2314
A	HOH2315
A	HOH2316
A	HOH2317
A	HOH2318

---

site_id	AC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE HOA A1334

Chain	Residue
A	HIS214
A	HIS270
A	VAL272
A	HCG1332
A	FE21333
A	HOH2230

---

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

---

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

Chain	Residue	Details
A	LEU250-ASN263

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	112
Details	Domain: {"description":"Fe2OG dioxygenase","evidences":[{"source":"PROSITE-ProRule","id":"PRU00805","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	5
Details	Binding site: {"evidences":[{"source":"PubMed","id":"10537113","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"28703303","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9194566","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1BK0","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1QJE","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2BJS","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PubMed","id":"10537113","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"28703303","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9194566","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1QJE","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2BJS","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PubMed","id":"10537113","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9194566","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1QJE","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU00805","evidenceCode":"ECO:0000255"},{"source":"PDB","id":"1BK0","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1BLZ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1HB1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1HB2","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1HB3","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1HB4","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1OBN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1OC1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1ODM","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1ODN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1QIQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1QJE","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1QJF","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1UZW","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1W03","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1W04","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1W05","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1W06","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1W3V","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1W3X","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2BU9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2IVI","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2IVJ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2JB4","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2VAU","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2VBB","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2VBD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2VBP","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2VCM","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2VE1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2WO7","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2Y60","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2Y6F","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3ZKU","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3ZOI","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4BB3","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI6
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU00805","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI7
Number of Residues	1
Details	Site: {"description":"Transition state stabilizer","evidences":[{"source":"PDB","id":"1QJE","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

Catalytic Information from CSA

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

Chain	Residue	Details
A	PHE211

---

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

Chain	Residue	Details
A	LEU186

---

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

Chain	Residue	Details
A	HIS82

---

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

Chain	Residue	Details
A	ILE75

---

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

---