Structure of PDB 2cib Chain A

Receptor sequence
>2cibA (length=419) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence]
ALPRVSGGHDEHGHLEEFRTDPIGLMQRVRDELGDVGTFQLAGKQVVLLS
GSHANEFFFRAGDDDLDQAKAYPFMTPIFGLRGEQMKGHAATIEDQVRRM
IADWGEAGEIDLLDFFAELTIYTSSACLIGKKFRDQLDGRFAKLYHELER
GTDPLAYVDPYLPIESFRRRDEARNGLVALVADIMNGRIANPDRDMLDVL
IAVKAETGTPRFSADEITGMFISMMFAGHHTSSGTASWTLIELMRHRDAY
AAVIDELDELYGDGRSVSFHALRQIPQLENVLKETLRLHPPLIILMRVAK
GEFEVQGHRIHEGDLVAASPAISNRIPEDFPDPHDFVPARYEQPRQEDLL
NRWTWIPFGAGRHRCVGAAFAIMQIKAIFSVLLREYEFEMAQPPESYRND
HSKMVVQLAQPAAVRYRRR
3D structure
PDB2cib Small Molecule Scaffolds for Cyp51 Inhibitors Identified by High Throughput Screening and Defined by X-Ray Crystallography
ChainA
Resolution1.5 Å
3D
structure
Catalytic site residues are labeled in the structure
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Enzymatic activity
Catalytic site (original residue number in PDB) T260 S261 F387 C394
Catalytic site (residue number reindexed from 1) T231 S232 F358 C365
Enzyme Commision number 1.14.15.36: sterol 14alpha-demethylase (ferredoxin).
Interaction with ligand
Site
#		 Ligand Ligand
chain		 Binding residues on receptor
(original residue number in PDB)		 Binding residues on receptor
(residue number reindexed from 1)		 Binding affinity
BS01 HEM A T260 P320 L324 R326 P386 F387 G388 H392 C394 V395 G396 A400 R448 T231 P291 L295 R297 P357 F358 G359 H363 C365 V366 G367 A371 R419
BS02 CM6 A Y76 M79 A256 L321 M433 Y72 M75 A227 L292 M404 MOAD: Kd=7.2uM
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0008398 sterol 14-demethylase activity
GO:0016491 oxidoreductase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0016125 sterol metabolic process
GO:0016126 sterol biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2cib, PDBe:2cib, PDBj:2cib
PDBsum2cib
PubMed17846131
UniProtP9WPP9|CP51_MYCTU Sterol 14alpha-demethylase (Gene Name=cyp51)

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