Structure of PDB 3s55 Chain H Binding Site BS02

Receptor Information
>3s55 Chain H (length=271) Species: 561007 (Mycobacteroides abscessus ATCC 19977) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFEGKTALITGGARGMGRSHAVALAEAGADIAICDRCENSDVVGYPLATA
DDLAETVALVEKTGRRCISAKVDVKDRAALESFVAEAEDTLGGIDIAITN
AGISTIALLPEVESAQWDEVIGTNLTGTFNTIAAVAPGMIKRNYGRIVTV
SSMLGHSANFAQASYVSSKWGVIGLTKCAAHDLVGYGITVNAVAPGNIET
PMTHNDFVFGTMRPPTLKDVESVFASLHLQYAPFLKPEEVTRAVLFLVDE
ASSHITGTVLPIDAGATARMI
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain3s55 Chain H Residue 280 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3s55 Mycofactocin-associated mycobacterial dehydrogenases with non-exchangeable NAD cofactors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D55 E58
Binding residue
(residue number reindexed from 1)		D52 E55
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G18 S155 Y168 K172 G213
Catalytic site (residue number reindexed from 1) G15 S152 Y165 K169 G210
Enzyme Commision number 1.1.1.100: 3-oxoacyl-[acyl-carrier-protein] reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3s55, PDBe:3s55, PDBj:3s55
PDBsum3s55
PubMed28120876
UniProtB1MLR7

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