Structure of PDB 8biq Chain C Binding Site BS01

Receptor Information
>8biq Chain C (length=554) Species: 399549 (Metallosphaera sedula DSM 5348) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQDFFRKFIEFQNSPNEKSLQEIVKLVGQLDLRRFNWVRDVFEDIHVKER
GSKTALIWRDINTGEEAKLSYHELSLMSNRVLSTLRKHGLKKGDVVYLMT
KVHPMHWAVFLAVIKGGFVMVPSATNLTVAEMKYRFSDLKPSAIISDSLR
ASVMEEALGSLKVEKFLIDGKRETWNSLEDESSNAEPEDTRGEDVIINYF
TSGTTGMPKRVIHTAVSYPVGSITTASIVGVRESDLHLNLSATGWAKFAW
SSFFSPLLVGATVVGINYEGKLDTRRYLGEVENLGVTSFCAPPTAWRQFI
TLDLDQFRFERLRSVVSAGEPLNPEVIKIWKDKFNLTIRDFYGQTETTAM
VGNFPFLKVKPGSMGKPHPLYDIRLLDDEGKEITKPYEVGHITVKLNPRP
IGLFLGYSDEKKNMESFREGYYYTGDKAYFDEEGYFYFVGRGDDVIKTSD
YRVGPFEVESALLEHPAVAEAAVVGVPDTVRWQLVKAYIVLKKGYMPSKE
LAEEIREKMKTLLSPYKVPRIIEFVDELPRRVELRKREEEKRKKGEVGQN
EYVF
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain8biq Chain C Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8biq Crystal structure of acyl-COA synthetase from Metallosphaera sedula in complex with acetyl-AMP
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G328 E329 P330 D349 G352 Q353 T354 D435 F447 K456
Binding residue
(residue number reindexed from 1)		G319 E320 P321 D340 G343 Q344 T345 D426 F438 K447
Annotation score5
Enzymatic activity
Enzyme Commision number 6.2.1.1: acetate--CoA ligase.
6.2.1.17: propionate--CoA ligase.
6.2.1.2: medium-chain acyl-CoA ligase.
6.2.1.40: 4-hydroxybutyrate--CoA ligase (AMP-forming).
Gene Ontology
Molecular Function
GO:0003987 acetate-CoA ligase activity
GO:0004321 fatty-acyl-CoA synthase activity
GO:0005524 ATP binding
GO:0015645 fatty acid ligase activity
GO:0016874 ligase activity
GO:0031956 medium-chain fatty acid-CoA ligase activity
GO:0050218 propionate-CoA ligase activity
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006633 fatty acid biosynthetic process
GO:0006637 acyl-CoA metabolic process
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8biq, PDBe:8biq, PDBj:8biq
PDBsum8biq
PubMed
UniProtA4YDT1|HBCL1_METS5 4-hydroxybutyrate--CoA ligase 1 (Gene Name=Msed_0406)

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