Structure of PDB 7zqr Chain B

Receptor sequence

>7zqrB (length=405) Species: 83332 (Mycobacterium tuberculosis H37Rv)

SPNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFHDG
GFWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVMLN
MDAPHHTRLRKIISRGFTPRAVGRLHDELQERAQKIAAEAAAAGSGDFVE
QVSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKASSA
ELIGYAMKMAEEKAKNPDIVTQLIQADGEKLSDDEFGFFVVMLAVAGNET
TRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQRTALR
DYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVGFGGT
GAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGIKHWQ
VDYTG

3D structure

• PDB: 7zqr Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
• Chain: B
• Resolution: 1.79 Å

Enzymatic activity

• Enzyme Commision number: 1.14.15.29: cholest-4-en-3-one 26-monooxygenase [(25S)-3-oxocholest-4-en-26-oate forming].

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	B	L117 H124 R128 M264 L265 A268 G269 T272 T273 P312 F316 R318 G368 F369 G370 H375 C377 I378 G379 A383	L99 H106 R110 M242 L243 A246 G247 T250 T251 P290 F294 R296 G346 F347 G348 H353 C355 I356 G357 A361
BS02	JK9	B	V267 A268 T272 W414	V245 A246 T250 W392

Gene Ontology

Molecular Function

• GO:0004497 monooxygenase activity
• GO:0005506 iron ion binding
• GO:0008395 steroid hydroxylase activity
• GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
• GO:0020037 heme binding
• GO:0036199 cholest-4-en-3-one 26-monooxygenase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006707 cholesterol catabolic process
• GO:0008203 cholesterol metabolic process
• GO:0016042 lipid catabolic process
• GO:0051701 biological process involved in interaction with host

External links

• PDB: RCSB:7zqr, PDBe:7zqr, PDBj:7zqr
• PDBsum: 7zqr
• PubMed: 36912255
• UniProt: P9WPP1|CP125_MYCTU Steroid C26-monooxygenase (Gene Name=cyp125)