Structure of PDB 8er0 Chain B Binding Site BS01

Receptor Information
>8er0 Chain B (length=368) Species: 741074 (Chryseobacterium oncorhynchi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLLKHKKITIIGAGPVGLTMARLLQQNGVDITVYERDKDQDARIFGGTLD
LHRDSGQEAMKRAGLLQTYYDLALPMGVNIVDEKGNILTTKNVRPENRFD
NPEINRNDLRTILLNSLQNDTVIWDRKLVTLEPDKEKWILTFEDKSSETA
DLVIIANGGMSKVRKFVTDTEVEETGTFNIQADIHQPEVNCPGFFQLCNG
NRLMAAHQGNLLFANPNNNGALHFGISFKTPDEWKSVDFQDRNSVVDFLL
KKFSDWDERYKELIRLTSSFVGLATRIFPLDKSWKSKRPLPITMIGDAAH
LMPPFAGQGVNSGLMDALILSDNLTNGKFNSIEEAIENYEQQMFAYGREA
QAESIINETEMFSLDFSF
Ligand information
Ligand IDTDC
InChIInChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1
InChIKeyCXCVEERYMJZMMM-DOCRCCHOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(C)[CH]1[CH]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C]2(O)C(=O)C(=C1O)C(N)=O
OpenEye OEToolkits 1.5.0Cc1c2cccc(c2c(c3c1CC4C(C(=C(C(=O)C4(C3=O)O)C(=O)N)O)N(C)C)O)O
CACTVS 3.341CN(C)[C@H]1[C@@H]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(=C1O)C(N)=O
OpenEye OEToolkits 1.5.0Cc1c2cccc(c2c(c3c1C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C3=O)O)C(=O)N)O)N(C)C)O)O
ACDLabs 10.04O=C(N)C3=C(O)C(N(C)C)C4Cc2c(c1cccc(O)c1c(O)c2C(=O)C4(O)C3=O)C
FormulaC22 H22 N2 O7
Name5A,6-ANHYDROTETRACYCLINE
ChEMBLCHEMBL1214599
DrugBank
ZINCZINC000013736613
PDB chain8er0 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8er0 Structure of anhydrotetracycline-bound Tet(X6) reveals the mechanism for inhibition of type 1 tetracycline destructases.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Q203 R224 F235 F330 A331 G332 M386
Binding residue
(residue number reindexed from 1)		Q181 R202 F213 F305 A306 G307 M361
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.13.-
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:8er0, PDBe:8er0, PDBj:8er0
PDBsum8er0
PubMed37062778
UniProtA0A316WTJ0

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