2VBP

Isopenicillin N synthase with substrate analogue L,L,L-ACAB (unexposed)

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	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 A 1332

Chain	Residue
A	HIS214
A	ASP216
A	HIS270
A	VB11333
A	HOH2319
A	HOH2436

---

site_id	AC2
Number of Residues	17
Details	BINDING SITE FOR RESIDUE VB1 A 1333

Chain	Residue
A	TYR189
A	PHE211
A	HIS214
A	ASP216
A	VAL272
A	LEU324
A	THR331
A	FE21332
A	HOH2333
A	HOH2432
A	HOH2433
A	HOH2434
A	HOH2435
A	HOH2436
A	ARG87
A	TYR91
A	SER183

---

site_id	AC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 A 1334

Chain	Residue
A	ARG37
A	LYS208
A	LYS266
A	TRP274
A	ARG300
A	HOH2437

---

site_id	AC4
Number of Residues	10
Details	BINDING SITE FOR RESIDUE SO4 A 1335

Chain	Residue
A	LYS57
A	THR121
A	PRO122
A	TYR290
A	HOH2414
A	HOH2438
A	HOH2439
A	HOH2440
A	HOH2441
A	HOH2442

---

site_id	AC5
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 A 1336

Chain	Residue
A	ARG27
A	LYS80
A	HOH2443

---

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

---