Structure of PDB 8oo2 Chain A Binding Site BS01

Receptor Information
>8oo2 Chain A (length=177) Species: 76022 (Amycolatopsis sulphurea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRLSPETFARAALKLLNKSGLEGVSLRKLGDELGVQGPALYAHFKNKQEL
LDLMAEIMLDEALAPLDAMTEVADWHWWLAERARTIRRTLLSYRDGALLH
AGSRPTADGAEAIPALLRPLREAGFSDKEALTVIITIGRYTLGCVIDEQR
APQPGPGADDTFEFGLQALLAGLRARL
Ligand information
Ligand IDAV8
InChIInChI=1S/C21H20N2O7/c1-6-3-4-8-7(2)9-5-10-14(22)17(26)13(20(23)29)19(28)21(10,30)18(27)12(9)16(25)11(8)15(6)24/h3-4,10,14,24-26,30H,5,22H2,1-2H3,(H2,23,29)/t10-,14+,21-/m1/s1
InChIKeyRKOLRLPHCAUUDK-JTWCOAEXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc2c(C)c3C[CH]4[CH](N)C(=C(C(N)=O)C(=O)[C]4(O)C(=O)c3c(O)c2c1O)O
OpenEye OEToolkits 2.0.7Cc1ccc2c(c3c(c(c2c1O)O)C(=O)C4(C(C3)C(C(=C(C4=O)C(=O)N)O)N)O)C
OpenEye OEToolkits 2.0.7Cc1ccc2c(c3c(c(c2c1O)O)C(=O)[C@@]4([C@H](C3)[C@@H](C(=C(C4=O)C(=O)N)O)N)O)C
CACTVS 3.385Cc1ccc2c(C)c3C[C@@H]4[C@H](N)C(=C(C(N)=O)C(=O)[C@]4(O)C(=O)c3c(O)c2c1O)O
FormulaC21 H20 N2 O7
Name2-carboxamido-2-deacetyl-chelocardin;
(4S,4aR,12aR)-4-azanyl-6,9-dimethyl-3,10,11,12a-tetrakis(oxidanyl)-1,12-bis(oxidanylidene)-4a,5-dihydro-4H-tetracene-2-carboxamide;
amido-chelocardin
ChEMBL
DrugBank
ZINC
PDB chain8oo2 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8oo2 Revision of the Absolute Configurations of Chelocardin and Amidochelocardin.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		R82 I86 H100 R104 P105 I113 I134 I135
Binding residue
(residue number reindexed from 1)		R82 I86 H100 R104 P105 I113 I134 I135
Annotation score1
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:8oo2, PDBe:8oo2, PDBj:8oo2
PDBsum8oo2
PubMed37466921
UniProtV9XTV0

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