Structure of PDB 4iq7 Chain A Binding Site BS02

Receptor Information

>4iq7 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 ID

1G9

InChI

InChI=1S/C12H14N2O3/c1-7-11(16)14-10(12(17)13-7)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6H2,1H3,(H,13,17)(H,14,16)/t7-,10-/m0/s1

InChIKey

MFUNIDMQFPXVGU-XVKPBYJWSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1C(=O)NC(C(=O)N1)Cc2ccc(cc2)O
OpenEye OEToolkits 1.7.6	C[C@H]1C(=O)N[C@H](C(=O)N1)Cc2ccc(cc2)O
CACTVS 3.370	C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
CACTVS 3.370	C[CH]1NC(=O)[CH](Cc2ccc(O)cc2)NC1=O
ACDLabs 12.01	O=C1NC(C(=O)NC1C)Cc2ccc(O)cc2

Formula

C12 H14 N2 O3

Name

(3S,6S)-3-(4-hydroxybenzyl)-6-methylpiperazine-2,5-dione

PDB chain

4iq7 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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Structure summary

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PDB	4iq7 Substrate and Reaction Specificity of Mycobacterium tuberculosis Cytochrome P450 CYP121: INSIGHTS FROM BIOCHEMICAL STUDIES AND CRYSTAL STRUCTURES.
Resolution	1.9 Å
Binding residue (original residue number in PDB)	M62 V78 V83 N85 F168 T229
Binding residue (residue number reindexed from 1)	M60 V76 V81 N83 F166 T227
Annotation score	3
Binding affinity	MOAD: Kd=1561uM

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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Cellular Component

External links

PDB	RCSB:4iq7, PDBe:4iq7, PDBj:4iq7
PDBsum	4iq7
PubMed	23620594
UniProt	P9WPP7\|CP121_MYCTU Mycocyclosin synthase (Gene Name=cyp121)

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