4C0C

Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(2,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide.

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004497	molecular_function	monooxygenase activity
A	0005506	molecular_function	iron ion binding
A	0008398	molecular_function	sterol 14-demethylase activity
A	0016020	cellular_component	membrane
A	0016126	biological_process	sterol biosynthetic process
A	0016705	molecular_function	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
A	0020037	molecular_function	heme binding
A	0046872	molecular_function	metal ion binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	23
Details	BINDING SITE FOR RESIDUE HEM A 1450

Chain	Residue
A	PHE90
A	LEU356
A	ARG361
A	GLY414
A	PHE415
A	GLY416
A	ALA417
A	HIS420
A	LYS421
A	CYS422
A	ILE423
A	TYR116
A	GLY424
A	WVH1460
A	GOL1491
A	HOH2091
A	LEU134
A	ALA288
A	ALA291
A	GLY292
A	THR295
A	SER296
A	THR299

---

site_id	AC2
Number of Residues	11
Details	BINDING SITE FOR RESIDUE WVH A 1460

Chain	Residue
A	PHE48
A	ILE70
A	ILE72
A	TYR103
A	MET106
A	TYR116
A	ALA291
A	MET460
A	VAL461
A	HEM1450
A	HOH2029

---

site_id	AC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 A 1479

Chain	Residue
A	GLY111
A	GLU112
A	ARG230
A	ARG233
A	HIS279

---

site_id	AC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 A 1480

Chain	Residue
A	GLN140
A	ASN141
A	PRO144
A	ASN331
A	TYR332

---

site_id	AC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 A 1481

Chain	Residue
A	HIS306
A	HIS309
A	LYS311
A	ASN312
A	TRP400
A	VAL452

---

site_id	AC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 A 1482

Chain	Residue
A	SER277
A	SER277
A	LEU278
A	LEU278
A	SO41488
A	HOH2120

---

site_id	AC7
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 A 1483

Chain	Residue
A	ASP409
A	ALA417
A	GLY418
A	LYS421

---

site_id	AC8
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 A 1484

Chain	Residue
A	ARG347
A	PHE412
A	LYS421
A	GLN425
A	HOH2105

---

site_id	AC9
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 A 1493

Chain	Residue
A	TYR35
A	GLN47
A	ARG58
A	HOH2114

---

site_id	BC1
Number of Residues	2
Details	BINDING SITE FOR RESIDUE SO4 A 1485

Chain	Residue
A	GLN47
A	ARG58

---

site_id	BC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 A 1486

Chain	Residue
A	GLY185
A	GLU186
A	HOH2051
A	HOH2121

---

site_id	BC3
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 A 1487

Chain	Residue
A	ASN193
A	ARG195
A	HIS196

---

site_id	BC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 A 1488

Chain	Residue
A	HIS279
A	HIS279
A	SO41482
A	HOH2068
A	HOH2120
A	HOH2120

---

site_id	BC5
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 A 1489

Chain	Residue
A	ARG352
A	ASP353
A	HIS389
A	TYR457

---

site_id	BC6
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 A 1490

Chain	Residue
A	PRO222
A	LEU223
A	SER226

---

site_id	BC7
Number of Residues	10
Details	BINDING SITE FOR RESIDUE GOL A 1491

Chain	Residue
A	HEM1450
A	HOH2076
A	ILE175
A	ALA179
A	ALA288
A	MET289
A	GLY292
A	GLN293
A	PHE427
A	GLN431

---

site_id	BC8
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL A 1492

Chain	Residue
A	ARG93
A	ASN94
A	GLU95
A	TYR120

---

Functional Information from PROSITE/UniProt

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

Chain	Residue	Details
A	PHE415-GLY424

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	BINDING: axial binding residue => ECO:0000250|UniProtKB:P0A512

Chain	Residue	Details
A	CYS422

---