Structure of PDB 5li8 Chain A Binding Site BS01

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 IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain5li8 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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)		L95 N96 H103 R107 L161 L250 T257 T258 S261 K303 R305 G355 F356 G357 H361 C363 G365 A369
Binding residue
(residue number reindexed from 1)		L85 N86 H93 R97 L151 L226 T233 T234 S237 K279 R281 G331 F332 G333 H337 C339 G341 A345
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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