Structure of PDB 6rq1 Chain A Binding Site BS02

Receptor Information
>6rq1 Chain A (length=394) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCT
QVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAI
TPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGI
PQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGL
MGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQR
PQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKG
ELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGR
RHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW
Ligand information
Ligand IDKE5
InChIInChI=1S/C19H20N2O4/c1-11-8-15(23)7-4-13(11)10-17-19(25)20-16(18(24)21-17)9-12-2-5-14(22)6-3-12/h2-8,16-17,22-23H,9-10H2,1H3,(H,20,25)(H,21,24)/t16-,17-/m0/s1
InChIKeyOLLRPTQZHVLIEA-IRXDYDNUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O)O
OpenEye OEToolkits 2.0.7Cc1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O)O
CACTVS 3.385Cc1cc(O)ccc1C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O
CACTVS 3.385Cc1cc(O)ccc1C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O
FormulaC19 H20 N2 O4
Name(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(2-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione
ChEMBLCHEMBL4457675
DrugBank
ZINC
PDB chain6rq1 Chain A Residue 403 [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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PDB6rq1 Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct.
Resolution1.49 Å
Binding residue
(original residue number in PDB)		V78 N85 F168 T229
Binding residue
(residue number reindexed from 1)		V76 N83 F166 T227
Annotation score3
Binding affinityMOAD: Kd=39.8uM
BindingDB: Kd=39800nM
Enzymatic activity
Catalytic site (original residue number in PDB) S170 A233 I236 S237 T238 C345 P346 G347 H354 R386
Catalytic site (residue number reindexed from 1) S168 A231 I234 S235 T236 C343 P344 G345 H352 R384
Enzyme Commision number 1.14.19.70: mycocyclosin synthase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008395 steroid hydroxylase activity
GO:0009975 cyclase activity
GO:0016491 oxidoreductase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0016717 oxidoreductase activity, acting on paired donors, with oxidation of a pair of donors resulting in the reduction of molecular oxygen to two molecules of water
GO:0020037 heme binding
GO:0036199 cholest-4-en-3-one 26-monooxygenase activity
GO:0046872 metal ion binding
GO:0070025 carbon monoxide binding
Biological Process
GO:0006707 cholesterol catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6rq1, PDBe:6rq1, PDBj:6rq1
PDBsum6rq1
PubMed31618032
UniProtP9WPP7|CP121_MYCTU Mycocyclosin synthase (Gene Name=cyp121)

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