Structure of PDB 6m2u Chain A Binding Site BS02

Receptor Information
>6m2u Chain A (length=518) Species: 1076 (Rhodopseudomonas palustris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTPPPEKFNFAEHLLQTNRVRPDKTAFVDDISSLSFAQLEAQTRQLAAAL
RAIGVKREERVLLLMLDGTDWPVAFLGAIYAGIVPVAVNTLLTADDYAYM
LEHSRAQAVLVSGALHPVLKAALTKSDHEVQRVIVSRPAAPLEPGEVDFA
EFVGAHAPLEKPAATQADDPAFWLYSSGSTGRPKGVVHTHANPYWTSELY
GRNTLHLREDDVCFSAAKLFFAYGLGNALTFPMTVGATTLLMGERPTPDA
VFKRWLGGVGGVKPTVFYGAPTGYAGMLAAPNLPSRDQVALRLASSAGEA
LPAEIGQRFQRHFGLDIVDGIGSTEMLAAFLSNLPDRVRYGTTGWPVPGY
QIELRGDGGGPVADGEPGDLYIHGPSSATMYWGNRAKSRDTFQGGWTKSG
DKYVRNDDGSYTYAGRTDDMLKVSGIYVSPFEIEATLVQHPGVLEAAVVG
VADEHGLTKPKAYVVPRPGQTLSETELKTFIKDRLAPYKYPRSTVFVAEL
PKTATGKIQRFKLREGVL
Ligand information
Ligand IDF0O
InChIInChI=1S/C4H2ClNO2S/c5-4-6-1-2(9-4)3(7)8/h1H,(H,7,8)
InChIKeyHNJOKQPEJIWTRF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(sc(n1)Cl)C(=O)O
CACTVS 3.385OC(=O)c1sc(Cl)nc1
FormulaC4 H2 Cl N O2 S
Name2-chloranyl-1,3-thiazole-5-carboxylic acid
ChEMBLCHEMBL2228305
DrugBank
ZINCZINC000001394516
PDB chain6m2u Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6m2u Chemoenzymatic Synthesis and Biological Evaluation for Bioactive Molecules Derived from Bacterial Benzoyl Coenzyme A Ligase and Plant Type III Polyketide Synthase.
Resolution1.709 Å
Binding residue
(original residue number in PDB)		Y228 A302 G327 S328 A333
Binding residue
(residue number reindexed from 1)		Y223 A297 G322 S323 A328
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S181 T201 T329 E330 K427 Y432 K512
Catalytic site (residue number reindexed from 1) S176 T196 T324 E325 K422 Y427 K507
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0005524 ATP binding
GO:0016405 CoA-ligase activity
GO:0016874 ligase activity
GO:0016878 acid-thiol ligase activity
Biological Process
GO:0044550 secondary metabolite biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6m2u, PDBe:6m2u, PDBj:6m2u
PDBsum6m2u
PubMed32397467
UniProtQ93TK0

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