Structure of PDB 4ipw Chain A Binding Site BS02

Receptor Information
>4ipw 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 ID1G7
InChIInChI=1S/C18H18N2O5/c21-12-4-1-10(2-5-12)7-13-17(24)20-14(18(25)19-13)8-11-3-6-15(22)16(23)9-11/h1-6,9,13-14,21-23H,7-8H2,(H,19,25)(H,20,24)/t13-,14-/m0/s1
InChIKeyOCFXXSJPAMPFJD-KBPBESRZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1NC(C(=O)NC1Cc2ccc(O)cc2)Cc3cc(O)c(O)cc3
OpenEye OEToolkits 1.7.6c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(c(c3)O)O)O
CACTVS 3.370Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(O)c3)NC2=O)cc1
CACTVS 3.370Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(O)c3)NC2=O)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(c(c3)O)O)O
FormulaC18 H18 N2 O5
Name(3S,6S)-3-(3,4-dihydroxybenzyl)-6-(4-hydroxybenzyl)piperazine-2,5-dione
ChEMBL
DrugBank
ZINCZINC000095920740
PDB chain4ipw Chain A Residue 406 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ipw Substrate and Reaction Specificity of Mycobacterium tuberculosis Cytochrome P450 CYP121: INSIGHTS FROM BIOCHEMICAL STUDIES AND CRYSTAL STRUCTURES.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		V78 V82 N85 A167 F168 T229
Binding residue
(residue number reindexed from 1)		V76 V80 N83 A165 F166 T227
Annotation score3
Binding affinityMOAD: Kd=14.5uM
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:4ipw, PDBe:4ipw, PDBj:4ipw
PDBsum4ipw
PubMed23620594
UniProtP9WPP7|CP121_MYCTU Mycocyclosin synthase (Gene Name=cyp121)

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