4G44

Structure of P450 CYP121 in complex with lead compound MB286, 3-((1H-1,2,4-triazol-1-yl)methyl)aniline

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004497	molecular_function	monooxygenase activity
A	0005506	molecular_function	iron ion binding
A	0005737	cellular_component	cytoplasm
A	0009975	molecular_function	cyclase activity
A	0016491	molecular_function	oxidoreductase activity
A	0016705	molecular_function	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
A	0016717	molecular_function	oxidoreductase activity, acting on paired donors, with oxidation of a pair of donors resulting in the reduction of molecular oxygen to two molecules of water
A	0020037	molecular_function	heme binding
A	0046872	molecular_function	metal ion binding
A	0070025	molecular_function	carbon monoxide binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	23
Details	BINDING SITE FOR RESIDUE HEM A 401

Chain	Residue
A	MET62
A	ALA337
A	PHE338
A	GLY339
A	GLN342
A	HIS343
A	CYS345
A	PRO346
A	GLY347
A	TZM405
A	HOH549
A	MET86
A	HOH558
A	HOH601
A	HOH636
A	HOH776
A	HIS146
A	PHE230
A	GLY234
A	SER237
A	PHE280
A	LEU284
A	ARG286

---

site_id	AC2
Number of Residues	8
Details	BINDING SITE FOR RESIDUE SO4 A 402

Chain	Residue
A	LYS211
A	PRO330
A	ASN331
A	PRO332
A	THR333
A	SER334
A	HOH666
A	HOH742

---

site_id	AC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 A 403

Chain	Residue
A	SER12
A	HOH690
A	HOH778
A	HOH827
A	HOH930
A	HOH1055

---

site_id	AC4
Number of Residues	10
Details	BINDING SITE FOR RESIDUE SO4 A 404

Chain	Residue
A	ARG58
A	SER61
A	MET62
A	LYS63
A	HIS343
A	HOH585
A	HOH608
A	HOH708
A	HOH1137
A	HOH1147

---

site_id	AC5
Number of Residues	7
Details	BINDING SITE FOR RESIDUE TZM A 405

Chain	Residue
A	ASN85
A	ALA233
A	SER237
A	PHE280
A	ARG386
A	HEM401
A	HOH1228

---

site_id	AC6
Number of Residues	7
Details	BINDING SITE FOR RESIDUE TZM A 406

Chain	Residue
A	THR77
A	ILE175
A	TRP182
A	HOH512
A	HOH594
A	HOH839
A	HOH940

---

Functional Information from PROSITE/UniProt

site_id	PS00086
Number of Residues	10
Details	CYTOCHROME_P450 Cytochrome P450 cysteine heme-iron ligand signature. FGrGQHFCPG

Chain	Residue	Details
A	PHE338-GLY347

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"PubMed","id":"17028183","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19416919","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	1
Details	Binding site: {}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"PubMed","id":"12435731","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"17028183","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"18818197","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19416919","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"22890978","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"23620594","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	1
Details	Binding site: {"description":"axial binding residue"}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	2
Details	Site: {"description":"Participates in a stacking interactions with the tyrosyl of cYY"}

Chain

Residue

Details

---

site_id	SWS_FT_FI6
Number of Residues	1
Details	Site: {"description":"Important for the position of heme"}

Chain

Residue

Details

---