Structure of PDB 5li7 Chain B Binding Site BS02

Receptor Information
>5li7 Chain B (length=372) Species: 83331 (Mycobacterium tuberculosis CDC1551) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSGIDLTDLDNFADGFPHHLFAIHRREAPVYWHRPTEHTPDGEGFWSVAT
YAETLEVLRDPVTYSSVTGGQRRFGGTVLQDLPVAGQVLNMMDDPRHTRI
RRLVSSGLTPRMIRRVEDDLRRRARGLLDGVEPGAPFDFVVEIAAELPMQ
MICILLGVPETDRHWLFEAVLYTYALELIAGKRAEPADDMLSVVANALSD
AELYLFFHLLFSAGAETTRNSIAGGLLALAENPDQLQTLRSDFELLPTAI
EEIVRWTSPSPSKRRTASRAVSLGGQPIEAGQKVVVWEGSANRDPSVFDR
ADEFDITRKPNPHLGFGQGVHYCLGANLARLELRVLFEELLSRFGSVRVV
EPAEWTRSNRHTGIRHLVVELR
Ligand information
Ligand ID6XD
InChIInChI=1S/C17H26N4O/c22-16(19-2-1-4-21-5-3-18-12-21)20-17-9-13-6-14(10-17)8-15(7-13)11-17/h3,5,12-15H,1-2,4,6-11H2,(H2,19,20,22)/t13-,14+,15-,17-
InChIKeyJODLYBRKXRTSIK-LTBQPASTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cn(cn1)CCCNC(=O)NC23CC4CC(C2)CC(C4)C3
CACTVS 3.385O=C(NCCCn1ccnc1)NC23CC4CC(CC(C4)C2)C3
FormulaC17 H26 N4 O
Name1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea
ChEMBL
DrugBank
ZINC
PDB chain5li7 Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5li7 Structural Characterization and Ligand/Inhibitor Identification Provide Functional Insights into the Mycobacterium tuberculosis Cytochrome P450 CYP126A1.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		N96 L249 S252 A253
Binding residue
(residue number reindexed from 1)		N90 L209 S212 A213
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) A213 E216 T217 T218 C323 L324 G325 E332 H361
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:5li7, PDBe:5li7, PDBj:5li7
PDBsum5li7
PubMed27932461
UniProtP9WPN8|CP126_MYCTO Putative cytochrome P450 126 (Gene Name=cyp126)

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