Structure of PDB 5d3k Chain A Binding Site BS02

Receptor Information
>5d3k Chain A (length=269) Species: 1836 (Saccharopolyspora erythraea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSALRDGYRQAGVSGRVRSYLDLLAGLSDFREHFDGSDGFSLDLVDMADG
PGEVTVICCAGTAAISGPHEFTRLAGALRGIAPVRAVPQPGYEEGEPLPS
SMAAVAAVQADAVIRTQGDKPFVVAGHSAGALMAYALATELLDRGHPPRG
VVLIDVYPPGHQDAMNAWLEELTATLFDRETVRMDDTRLTALGAYDRLTG
QWRPRETGLPTLLVSAGEPMGPWPDDSWKPTWPFEHDTVAVPGDHFTMVQ
EHADAIARHIDAWLGGGNS
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 chain5d3k Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5d3k Towards a characterization of the structural determinants of specificity in the macrocyclizing thioesterase for deoxyerythronolide B biosynthesis.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		E108 D199
Binding residue
(residue number reindexed from 1)		E94 D185
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S142 A143 D169 H259
Catalytic site (residue number reindexed from 1) S128 A129 D155 H245
Enzyme Commision number 2.3.1.94: 6-deoxyerythronolide-B synthase.
Gene Ontology
Biological Process
GO:0009058 biosynthetic process

View graph for
Biological Process
External links
PDB RCSB:5d3k, PDBe:5d3k, PDBj:5d3k
PDBsum5d3k
PubMed26592346
UniProtQ03133|ERYA3_SACER 6-deoxyerythronolide-B synthase EryA3, modules 5 and 6 (Gene Name=eryA)

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