2CIB

High throughput screening and x-ray crystallography assisted evaluation of small molecule scaffolds for CYP51 inhibitors

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004497	molecular_function	monooxygenase activity
A	0005506	molecular_function	iron ion binding
A	0005515	molecular_function	protein binding
A	0005737	cellular_component	cytoplasm
A	0005829	cellular_component	cytosol
A	0006629	biological_process	lipid metabolic process
A	0006694	biological_process	steroid biosynthetic process
A	0008202	biological_process	steroid metabolic process
A	0008398	molecular_function	sterol 14-demethylase activity
A	0016125	biological_process	sterol metabolic process
A	0016126	biological_process	sterol biosynthetic process
A	0016491	molecular_function	oxidoreductase activity
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	16
Details	BINDING SITE FOR RESIDUE HEM A 1449

Chain	Residue
A	PHE63
A	GLY388
A	HIS392
A	CYS394
A	VAL395
A	CM61450
A	HOH2067
A	HOH2356
A	LEU105
A	GLY257
A	THR260
A	THR264
A	PRO320
A	ARG326
A	PRO386
A	PHE387

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site_id	AC2
Number of Residues	9
Details	BINDING SITE FOR RESIDUE CM6 A 1450

Chain	Residue
A	TYR76
A	MET79
A	PHE83
A	ALA256
A	LEU321
A	MET433
A	HEM1449
A	HOH2067
A	HOH2358

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Functional Information from PROSITE/UniProt

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

Chain	Residue	Details
A	PHE387-GLY396

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	5
Details	BINDING: BINDING => ECO:0000269|PubMed:11248033, ECO:0000269|PubMed:15530358, ECO:0000269|PubMed:17846131, ECO:0000269|PubMed:18367444, ECO:0000269|PubMed:19190730, ECO:0000269|Ref.9, ECO:0007744|PDB:1E9X, ECO:0007744|PDB:1X8V

Chain	Residue	Details
A	GLN72
A	TYR76
A	LYS97
A	ARG326
A	HIS392

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site_id	SWS_FT_FI2
Number of Residues	1
Details	BINDING: axial binding residue => ECO:0000269|PubMed:11248033, ECO:0000269|PubMed:15530358, ECO:0000269|PubMed:17846131, ECO:0000269|PubMed:18367444, ECO:0000269|PubMed:19190730, ECO:0000269|Ref.9, ECO:0007744|PDB:1E9X, ECO:0007744|PDB:1X8V

Chain	Residue	Details
A	CYS394

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Catalytic Information from CSA

site_id	CSA1
Number of Residues	2
Details	Annotated By Reference To The Literature 1akd

Chain	Residue	Details
A	HIS259
A	THR260

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