Structure of PDB 1ork Chain A Binding Site BS01

Receptor Information
>1ork Chain A (length=197) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRLNRESVIDAALELLNETGIDGLTTRKLAQKLGIEQPTLYWHVKNKRAL
LDALAVEILARHHDYSLPAAGESWQSFLRNNAMSFRRALLRYRDGAKVHL
GTRPDEKQYDTVETQLRFMTENGFSLRDGLYAISAVSHFTLGAVLEQQEH
TAANLPPLLREALQIMDSDDGEQAFLHGLESLIRGFEVQLTALLQIV
Ligand information
Ligand IDATC
InChIInChI=1S/C25H30N4O8/c1-28(2)9-14(30)27-13-6-5-10-7-11-8-12-18(29(3)4)21(33)17(24(26)36)23(35)25(12,37)22(34)16(11)20(32)15(10)19(13)31/h5-6,11-12,18,31,33-34,37H,7-9H2,1-4H3,(H2,26,36)(H,27,30)/t11-,12-,18-,25-/m0/s1
InChIKeyOAZYAPOSQALFER-CLPWGHEBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)CC(=O)Nc1ccc2c(c1O)C(=O)C3=C(C4(C(CC3C2)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O
CACTVS 3.341CN(C)CC(=O)Nc1ccc2C[CH]3C[CH]4[CH](N(C)C)C(=C(C(N)=O)C(=O)[C]4(O)C(=C3C(=O)c2c1O)O)O
CACTVS 3.341CN(C)CC(=O)Nc1ccc2C[C@H]3C[C@H]4[C@H](N(C)C)C(=C(C(N)=O)C(=O)[C@@]4(O)C(=C3C(=O)c2c1O)O)O
OpenEye OEToolkits 1.5.0CN(C)CC(=O)Nc1ccc2c(c1O)C(=O)C3=C([C@]4([C@@H](C[C@@H]3C2)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O
ACDLabs 10.04O=C(Nc3c(O)c2C(=O)C1=C(O)C4(O)C(=O)C(C(=O)N)=C(O)C(N(C)C)C4CC1Cc2cc3)CN(C)C
FormulaC25 H30 N4 O8
Name9-(N,N-DIMETHYLGLYCYLAMIDO)-6-DEOXY-6-DEMETHYL-TETRACYCLINE
ChEMBL
DrugBank
ZINCZINC000003932032
PDB chain1ork Chain A Residue 222 [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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PDB1ork Crystal structure of the tet repressor in complex with a novel tetracycline, 9-(N,N-dimethylglycylamido)- 6-demethyl-6-deoxy-tetracycline.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H64 N82 F86 H100 R104 Q116 I134 S138
Binding residue
(residue number reindexed from 1)		H63 N81 F85 H99 R103 Q115 I133 S137
Annotation score1
Binding affinityMOAD: Kd=1.56nM
PDBbind-CN: -logKd/Ki=8.81,Kd=1.56nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000976 transcription cis-regulatory region binding
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
GO:0046872 metal ion binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0045892 negative regulation of DNA-templated transcription
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1ork, PDBe:1ork, PDBj:1ork
PDBsum1ork
PubMed9878420
UniProtP0ACT4|TETR4_ECOLX Tetracycline repressor protein class D (Gene Name=tetR)

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