Structure of PDB 3v3o Chain C Binding Site BS01

Receptor Information
>3v3o Chain C (length=364) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDKNVAIIGGGPVGLTMAKLLQQNGIDVSVYERDNDREARIFGGTLDLHK
GSGQEAMKKAGLLQTYYDLALPMGVNIADKKGNILSTKNVKPENRFDNPE
INRNDLRAILLNSLENDTVIWDRKLVMLEPGKKKWTLTFENKPSETADLV
ILANGGMSKVRKFVTDTEVEETGTFNIQADIHQPEINCPGFFQLCNGNRL
MASHQGNLLFANPNNNGALHFGISFKTPDEWKVDFQNRNSVVDFLLKKFS
DWDERYKELIHATLSFVGLATRIFPLEKPWKSKRPLPITMIGDAAHLMPP
FAGQGVNSGLVDALILSDNLADGKFNSIEEAVKNYEQQMFIYGKEAQEES
TQNEIEMFKPDFTF
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 C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3v3o Crystal structure of TetX2 T280A: an adaptive mutant in complex with tigecycline
Resolution2.9 Å
Binding residue
(original residue number in PDB)
Q192 F224 P318 F319 G321
Binding residue
(residue number reindexed from 1)
Q178 F210 P300 F301 G303
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

View graph for
Molecular Function

View graph for
Biological Process

View graph for
Cellular Component
External links
PDB RCSB:3v3o, PDBe:3v3o, PDBj:3v3o
PDBsum3v3o
PubMed
UniProtQ93L51|TETX_BACT4 Flavin-dependent monooxygenase (Gene Name=tetX2)

[Back to BioLiP]