Structure of PDB 5edt Chain A Binding Site BS02

Receptor Information
>5edt Chain A (length=394) Species: 83332 (Mycobacterium tuberculosis H37Rv) [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 ID5MK
InChIInChI=1S/C7H7ClN2O/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H2,10,11)
InChIKeyDNRVZOZGQHHDAT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)c1cc(Cl)ccc1N
OpenEye OEToolkits 2.0.4c1cc(c(cc1Cl)C(=O)N)N
FormulaC7 H7 Cl N2 O
Name2-azanyl-5-chloranyl-benzamide
ChEMBLCHEMBL3804877
DrugBank
ZINCZINC000000152576
PDB chain5edt Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5edt Fragment-Based Approaches to the Development of Mycobacterium tuberculosis CYP121 Inhibitors.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		T77 V78 A167 F168 N181 W182 V228
Binding residue
(residue number reindexed from 1)		T75 V76 A165 F166 N179 W180 V226
Annotation score1
Binding affinityMOAD: Kd=3.4mM
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.-.-
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
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:5edt, PDBe:5edt, PDBj:5edt
PDBsum5edt
PubMed27002486
UniProtP0A515|CP121_MYCBO Cytochrome P450 121 (Gene Name=cyp121)

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