Structure of PDB 5li8 Chain A Binding Site BS02

Receptor Information
>5li8 Chain A (length=390) Species: 83331 (Mycobacterium tuberculosis CDC1551) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLSGIDLTDLDNFADGFPHHLFAIHRREAPVYWHRPTEHTPDGEGFWSVA
TYAETLEVLRDPVTYSSVTFGGTVLQDLPVAGQVLNMMDDPRHTRIRRLV
SSGLTPRMIRRVEDDLRRRARGLLDGVEPGAPFDFVVEIAAELPMQMICI
LLGVPETDRHWLFEAVEPLNVEDAGSRLYTYALELIAGKRAEPADDMLSV
VANATIDDPDAPALSDAELYLFFHLLFSAGAETTRNSIAGGLLALAENPD
QLQTLRSDFELLPTAIEEIVRWTSPSPSKRRTASRAVSLGGQPIEAGQKV
VVWEGSANRDPSVFDRADEFDITRKPNPHLGFGQGVHYCLGANLARLELR
VLFEELLSRFGSVRVVEPAEWTRSNRHTGIRHLVVELRGG
Ligand information
Ligand IDKKK
InChIInChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
InChIKeyXMAYWYJOQHXEEK-OZXSUGGESA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2
CACTVS 3.352CC(=O)N1CCN(CC1)c2ccc(OC[CH]3CO[C](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2
OpenEye OEToolkits 1.7.0CC(=O)N1CCN(CC1)c2ccc(cc2)OC[C@H]3CO[C@](O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl
OpenEye OEToolkits 1.7.0CC(=O)N1CCN(CC1)c2ccc(cc2)OCC3COC(O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl
FormulaC26 H28 Cl2 N4 O4
Name1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine
ChEMBLCHEMBL75
DrugBank
ZINCZINC000000643138
PDB chain5li8 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5li8 Structural Characterization and Ligand/Inhibitor Identification Provide Functional Insights into the Mycobacterium tuberculosis Cytochrome P450 CYP126A1.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		P46 N96 F246 A253 S302 N399 R400
Binding residue
(residue number reindexed from 1)		P41 N86 F222 A229 S278 N375 R376
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A253 E256 T257 T258 C363 L364 G365 E372 H401
Catalytic site (residue number reindexed from 1) A229 E232 T233 T234 C339 L340 G341 E348 H377
Enzyme Commision number 1.14.-.-
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5li8, PDBe:5li8, PDBj:5li8
PDBsum5li8
PubMed27932461
UniProtP9WPN8|CP126_MYCTO Putative cytochrome P450 126 (Gene Name=cyp126)

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