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Receptor Information

>4a99 Chain D (length=367) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NLLSDKNVAIIGGGPVGLTMAKLLQQNGIDVSVYERDNDREARIFGGTLD
LHKGSGQEAMKKAGLLQTYYDLALPMGVNIADEKGNILSTKNVKPENRFD
NPEINRNDLRAILLNSLENDTVIWDRKLVMLEPGKKKWTLTFENKPSETA
DLVILANGGMSKVRKFVTDTEVEETGTFNIQADIHQPEINCPGFFQLCNG
NRLMASHQGNLLFANPNNNGALHFGISFKTPDEWQVDFQNRNSVVDFLLK
EFSDWDERYKELIHTTLSFVGLATRIFPLEKPWKSKRPLPITMIGDAAHL
MPPFAGQGVNSGLVDALILSDNLADGKFNSIEEAVKNYEQQMFIYGKEAQ
EESTQNEIEMFKPDFTF

Ligand ID

MIY

InChI

InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1

InChIKey

DYKFCLLONBREIL-KVUCHLLUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CN(C)c1ccc(c2c1CC3CC4C(C(=C(C(=O)C4(C(=C3C2=O)O)O)C(=O)N)O)N(C)C)O
CACTVS 3.341	CN(C)[CH]1[CH]2C[CH]3Cc4c(ccc(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O)N(C)C
ACDLabs 10.04	O=C(N)C1=C(O)C(N(C)C)C2CC4C(=C(O)C2(O)C1=O)C(=O)c3c(c(ccc3O)N(C)C)C4
OpenEye OEToolkits 1.5.0	CN(C)c1ccc(c2c1C[C@H]3C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C(=C3C2=O)O)O)C(=O)N)O)N(C)C)O
CACTVS 3.341	CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)N(C)C

Formula

C23 H27 N3 O7

Name

(4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2- CARBOXAMIDE;
MINOCYCLINE

PDB chain

4a99 Chain D Residue 391 [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	4a99 Putative Dioxygen-Binding Sites and Recognition of Tigecycline and Minocycline in the Tetracycline-Degrading Monooxygenase Tetx
Resolution	2.18 Å
Binding residue (original residue number in PDB)	M215 F224 N226 H234 P318 F319 A320 G321
Binding residue (residue number reindexed from 1)	M204 F213 N215 H223 P303 F304 A305 G306
Annotation score	3

Enzyme Commision number

1.14.13.231: tetracycline 11a-monooxygenase.

	Molecular Function
GO:0000166	nucleotide binding
GO:0004497	monooxygenase activity
GO:0071949	FAD binding

	Biological Process
GO:0046677	response to antibiotic

	Cellular Component
GO:0005737	cytoplasm

PDB	RCSB:4a99, PDBe:4a99, PDBj:4a99
PDBsum	4a99
PubMed	23999299
UniProt	Q93L51\|TETX_BACT4 Flavin-dependent monooxygenase (Gene Name=tetX2)

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Structure of PDB 4a99 Chain D Binding Site BS02