Structure of PDB 6u31 Chain A

Receptor sequence

>6u31A (length=393) Species: 316058 (Rhodopseudomonas palustris HaA2)

TIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHA
VLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVL
SPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGL
KQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLA
PGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLAR
FPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEG
EKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARL
EGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA

3D structure

• PDB: 6u31 To Be, or Not to Be, an Inhibitor: A Comparison of Azole Interactions with and Oxidation by a Cytochrome P450 Enzyme.
• Chain: A
• Resolution: 1.578 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): N183 A248 D251 T252 T253 C358 V359 G360 E367 L396
• Catalytic site (residue number reindexed from 1): N167 A232 D235 T236 T237 C342 V343 G344 E351 L380
• Enzyme Commision number: 1.14.-.-

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	I97 L98 H105 R109 G249 T252 V295 F298 R300 G350 F351 G352 H356 C358 V359 G360 A364	I81 L82 H89 R93 G233 T236 V279 F282 R284 G334 F335 G336 H340 C342 V343 G344 A348
BS02	PQP	A	R92 S95 L98 F182 S244 A248 T252	R76 S79 L82 F166 S228 A232 T236

Gene Ontology

Molecular Function

• GO:0004497 monooxygenase activity
• GO:0005506 iron ion binding
• GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
• GO:0020037 heme binding
• GO:0046872 metal ion binding

External links

• PDB: RCSB:6u31, PDBe:6u31, PDBj:6u31
• PDBsum: 6u31
• PubMed: 34910500
• UniProt: Q2IU02