Structure of PDB 5ibg Chain A

Receptor sequence

>5ibgA (length=390) Species: 1773 (Mycobacterium tuberculosis)

LEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLE
DRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKA
PGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQED
GPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGEL
SRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLR
NLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVL
VLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQ
IGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW

3D structure

• PDB: 5ibg Fragment-Based Approaches to the Development of Mycobacterium tuberculosis CYP121 Inhibitors.
• Chain: A
• Resolution: 2.1 Å

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): S164 A227 I230 S231 T232 C339 P340 G341 H348 R380
• 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 L284 R286 A337 F338 G339 H343 C345 P346 G347	M56 M80 H140 F224 G228 S231 T232 F235 F274 L278 R280 A331 F332 G333 H337 C339 P340 G341
BS02	69S	A	T77 V78 A167 F168 W182 V228 T229 S237 Q385	T71 V72 A161 F162 W176 V222 T223 S231 Q379	MOAD: Kd=4.5uM
BS03	69S	A	T77 P79 K179 W182 D183	T71 P73 K173 W176 D177	MOAD: Kd=4.5uM

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

External links

• PDB: RCSB:5ibg, PDBe:5ibg, PDBj:5ibg
• PDBsum: 5ibg
• PubMed: 27002486
• UniProt: P9WPP7|CP121_MYCTU Mycocyclosin synthase (Gene Name=cyp121)