Structure of PDB 3hyk Chain B Binding Site BS03

Receptor Information
>3hyk Chain B (length=115) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMIVGIGIDIIELNRIEKMLDKFMERILTENERNVAKGLKGSRLTEFVAG
RFAAKEAYSKAVGTGIGKEVSFLDIEVRNDDRGKPILITSTEHIVHLSIS
HSKEFAVAQVVLESS
Ligand information
Ligand IDA3P
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyWHTCPDAXWFLDIH-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC10 H15 N5 O10 P2
NameADENOSINE-3'-5'-DIPHOSPHATE
ChEMBLCHEMBL574817
DrugBankDB01812
ZINCZINC000004228234
PDB chain3hyk Chain B Residue 126 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hyk Structural characterization and comparison of three acyl-carrier-protein synthases from pathogenic bacteria.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		R45 R53 N81 R84 G85 K86 P87 I101 S102 H103
Binding residue
(residue number reindexed from 1)		R43 R51 N79 R82 G83 K84 P85 I99 S100 H101
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K62 H103
Catalytic site (residue number reindexed from 1) K60 H101
Enzyme Commision number 2.7.8.7: holo-[acyl-carrier-protein] synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0008897 holo-[acyl-carrier-protein] synthase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006633 fatty acid biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3hyk, PDBe:3hyk, PDBj:3hyk
PDBsum3hyk
PubMed22993090
UniProtQ81JG3|ACPS_BACAN Holo-[acyl-carrier-protein] synthase (Gene Name=acpS)

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