Structure of PDB 5ibe Chain A

Receptor sequence
>5ibeA (length=394) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence]
ATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCT
QVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAI
TPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGI
PQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGL
MGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQR
PQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKG
ELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGR
RHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW
3D structure
PDB5ibe Fragment-Based Approaches to the Development of Mycobacterium tuberculosis CYP121 Inhibitors.
ChainA
Resolution1.624 Å
3D
structure
Catalytic site residues are labeled in the structure
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Enzymatic activity
Catalytic site (original residue number in PDB) S170 A233 I236 S237 T238 C345 P346 G347 H354 R386
Catalytic site (residue number reindexed from 1) S168 A231 I234 S235 T236 C343 P344 G345 H352 R384
Enzyme Commision number 1.14.19.70: mycocyclosin synthase.
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 M62 M86 H146 F230 G234 S237 T238 F241 F280 R286 A337 F338 H343 C345 P346 G347 M60 M84 H144 F228 G232 S235 T236 F239 F278 R284 A335 F336 H341 C343 P344 G345
BS02 69M A T77 V78 A167 F168 S237 F280 T75 V76 A165 F166 S235 F278 MOAD: Kd=0.74uM
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008395 steroid hydroxylase activity
GO:0009975 cyclase activity
GO:0016491 oxidoreductase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0016717 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
GO:0020037 heme binding
GO:0036199 cholest-4-en-3-one 26-monooxygenase activity
GO:0046872 metal ion binding
GO:0070025 carbon monoxide binding
Biological Process
GO:0006707 cholesterol catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ibe, PDBe:5ibe, PDBj:5ibe
PDBsum5ibe
PubMed27002486
UniProtP9WPP7|CP121_MYCTU Mycocyclosin synthase (Gene Name=cyp121)

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