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	4
Details	Binding site: {"evidences":[{"source":"PubMed","id":"11248033","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"15530358","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"17846131","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"18367444","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19190730","evidenceCode":"ECO:0000269"},{"source":"Reference","evidenceCode":"ECO:0000269","citation":{"citationType":"submission","publicationDate":"JUL-2004","submissionDatabase":"PDB data bank","title":"Crystal structure analysis of the C37L/C151T/C442A-triple mutant of CYP51 from Mycobacterium tuberculosis.","authors":["Podust L.M.","Yermalitskaya L.V.","Kim Y.","Waterman M.R."]}},{"source":"PDB","id":"1E9X","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1X8V","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

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site_id	SWS_FT_FI2
Number of Residues	1
Details	Binding site: {"description":"axial binding residue","evidences":[{"source":"PubMed","id":"11248033","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"15530358","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"17846131","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"18367444","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19190730","evidenceCode":"ECO:0000269"},{"source":"Reference","evidenceCode":"ECO:0000269","citation":{"citationType":"submission","publicationDate":"JUL-2004","submissionDatabase":"PDB data bank","title":"Crystal structure analysis of the C37L/C151T/C442A-triple mutant of CYP51 from Mycobacterium tuberculosis.","authors":["Podust L.M.","Yermalitskaya L.V.","Kim Y.","Waterman M.R."]}},{"source":"PDB","id":"1E9X","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1X8V","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

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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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