Structure of PDB 3v3o Chain A Binding Site BS02

Receptor Information
>3v3o Chain A (length=368) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLSDKNVAIIGGGPVGLTMAKLLQQNGIDVSVYERDNDREARIFGGTLDL
HKGSGQEAMKKAGLLQTYYDLALPMGVNIADKKGNILSTKNVKPENRFDN
PEINRNDLRAILLNSLENDTVIWDRKLVMLEPGKKKWTLTFENKPSETAD
LVILANGGMSKVRKFVTDTEVEETGTFNIQADIHQPEINCPGFFQLCNGN
RLMASHQGNLLFANPNNNGALHFGISFKTPDEWKNVDFQNRNSVVDFLLK
KFSDWDERYKELIHATLSFVGLATRIFPLEKPWKSKRPLPITMIGDAAHL
MPPFAGQGVNSGLVDALILSDNLADGKFNSIEEAVKNYEQQMFIYGKEAQ
EESTQNEIEMFKPDFTFQ
Ligand information
Ligand IDT1C
InChIInChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/p+2/t12-,14-,21-,29-/m0/s1
InChIKeyFPZLLRFZJZRHSY-HJYUBDRYSA-P
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(C)NCC(=O)Nc1cc(c2c(c1O)C(=O)C3=C([C@]4([C@@H](C[C@@H]3C2)[C@@H](C(=C(C4=O)C(=O)N)O)[NH+](C)C)O)O)[NH+](C)C
CACTVS 3.385C[NH+](C)[CH]1[CH]2C[CH]3Cc4c(cc(NC(=O)CNC(C)(C)C)c(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O)[NH+](C)C
OpenEye OEToolkits 1.9.2CC(C)(C)NCC(=O)Nc1cc(c2c(c1O)C(=O)C3=C(C4(C(CC3C2)C(C(=C(C4=O)C(=O)N)O)[NH+](C)C)O)O)[NH+](C)C
CACTVS 3.385C[NH+](C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(NC(=O)CNC(C)(C)C)c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)[NH+](C)C
ACDLabs 12.01O=C2C1=C(O)C4(O)C(=O)C(=C(O)C(C4CC1Cc3c2c(O)c(NC(=O)CNC(C)(C)C)cc3[NH+](C)C)[NH+](C)C)C(=O)N
FormulaC29 H41 N5 O8
NameTIGECYCLINE
ChEMBL
DrugBank
ZINC
PDB chain3v3o Chain A Residue 404 [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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PDB3v3o Crystal structure of TetX2 T280A: an adaptive mutant in complex with tigecycline
Resolution2.9 Å
Binding residue
(original residue number in PDB)		T59 R213 F224 G236 F319 A320 G321 M375 F382 Q383
Binding residue
(residue number reindexed from 1)		T47 R201 F212 G224 F304 A305 G306 M360 F367 Q368
Annotation score5
Enzymatic activity
Enzyme Commision number 1.14.13.231: tetracycline 11a-monooxygenase.
Gene Ontology
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3v3o, PDBe:3v3o, PDBj:3v3o
PDBsum3v3o
PubMed
UniProtQ93L51|TETX_BACT4 Flavin-dependent monooxygenase (Gene Name=tetX2)

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