Structure of PDB 3eq6 Chain A Binding Site BS01

Receptor Information
>3eq6 Chain A (length=533) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HQEVPAKFNFASDVLDHWADMEKAGKRPPSPALWWVNGKGKELMWNFREL
SENSQQAANVLSGACGLQRGDRVAVVLPRVPEWWLVILGCIRAGLIFMPG
TIQMKSTDILYRLQMSKAKAIVAGDEVIQEVDTVASECPSLRIKLLVSEK
SCDGWLNFKKLLNEASTTHHCVETGSQEASAIYFTSGTSGLPKMAEHSYS
SLGLKAKMDAGWTGLQASDIMWTISDTGWILNILCSLMEPWALGACTFVH
LLPKFDPLVILKTLSSYPIKSMMGAPIVYRMLLQQDLSSYKFPHLQNCVT
VGESLLPETLENWRAQTGLDIRESYGQTETGLTCMVSKTMKIKPGYMGTA
ASCYDVQIIDDKGNVLPPGTEGDIGIRVKPIRPIGIFSGYVDNPDKTAAN
IRGDFWLLGDRGIKDEDGYFQFMGRADDIINSSGYRIGPSEVENALMEHP
AVVETAVISSPDPVRGEVVKAFVVLASQFLSHDPEQLTKELQQHVKSVTA
PYKYPRKIEFVLNLPKTVTGKIQRAKLRDKEWK
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 chain3eq6 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3eq6 Structural snapshots for the conformation-dependent catalysis by human medium-chain acyl-coenzyme A synthetase ACSM2A
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G338 E339 S340 E359 S360 Y361 G362 Q363 T364 D446 F458 R461 R472
Binding residue
(residue number reindexed from 1)		G302 E303 S304 E323 S324 Y325 G326 Q327 T328 D410 F422 R425 R436
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T221 T364 E365 N467 R472 K557
Catalytic site (residue number reindexed from 1) T185 T328 E329 N431 R436 K521
Enzyme Commision number 6.2.1.2: medium-chain acyl-CoA ligase.
6.2.1.25: benzoate--CoA ligase.
Gene Ontology
Molecular Function
GO:0004321 fatty-acyl-CoA synthase activity
GO:0005524 ATP binding
GO:0015645 fatty acid ligase activity
GO:0016874 ligase activity
GO:0018858 benzoate-CoA ligase activity
GO:0031956 medium-chain fatty acid-CoA ligase activity
GO:0046872 metal ion binding
GO:0102391 decanoate-CoA ligase activity
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006633 fatty acid biosynthetic process
GO:0006637 acyl-CoA metabolic process
GO:0036112 medium-chain fatty-acyl-CoA metabolic process
GO:0042593 glucose homeostasis
GO:0070328 triglyceride homeostasis
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3eq6, PDBe:3eq6, PDBj:3eq6
PDBsum3eq6
PubMed19345228
UniProtQ08AH3|ACS2A_HUMAN Acyl-coenzyme A synthetase ACSM2A, mitochondrial (Gene Name=ACSM2A)

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