Structure of PDB 8g0t Chain C Binding Site BS01

Receptor Information
>8g0t Chain C (length=651) Species: 5207 (Cryptococcus neoformans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHVHPLPDSVPESEDLFAPPPRMQGKEGRPKPHIGPNYESYVKEWAKTVG
PNSDEWWAAKARETLDWYDDFKTVRAGGFEHGDVQWFPEGTLNAAYNCLD
RHYYKNPKKTAIIYEADEPSESREVSYEELMQETCRVANVLKSYGVKKGD
AVSIYLPMTWQAAAAFLACARIGAIHSAVFAGFSAESLRDRVNDCECKVL
ITTDEGRRGGKTIATKQIVDAALQQCPLVENVLVLRRTGNKVPMTEGRDK
WWDEECAKMPAYCPCERMASEDPLFILYTSGKPKGVVHSTAGYLLGTALT
LKYVFDAHPDDRFACMADIGWITGHSYIIYGPLANGITTAVFESTPVYPT
PSRYWDFVDKWKATQLYTAPTAIRLLRRMGEDHVKNHDLSSLRVLGSVGE
PINPEAWHWYNDFAGKNQCAIVDTYWMTETGSISIAPLPGAISTKPGSAT
FPFFGMDVDIIDPQTGQVLEGNDVEGVLVARRPWPSIARTVYRDHKRYLE
TYMKPYPGYFFFGDGAARDYDGYMWIKGRVDDVINVSGHRLSTAEVESAL
ILHKGVAETAVVGCADDLTGQAVYAFVTMKPEFDLKATKEADLSKELAIQ
VRKVIGPFAAPKKIYLVSDLPKTRSGKIMRRVLRKIVAGPQIVEEVKQKV
T
Ligand information
Ligand IDYHK
InChIInChI=1S/C13H18N5O7P/c14-11-8-12(16-4-15-11)18(5-17-8)13-10(20)9(19)7(24-13)3-23-26(21,22)25-6-1-2-6/h4-7,9-10,13,19-20H,1-3H2,(H,21,22)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
InChIKeyFJCZQSQASCNEEZ-QYVSTXNMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4CC4)O)O)N
ACDLabs 12.01O=P(O)(OC1CC1)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC4CC4)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC4CC4)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC4CC4)[C@@H](O)[C@H]3O
FormulaC13 H18 N5 O7 P
Name5'-O-[(R)-(cyclopropyloxy)(hydroxy)phosphoryl]adenosine
ChEMBL
DrugBank
ZINC
PDB chain8g0t Chain C Residue 701 [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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PDB8g0t Crystal Structure of Acetyl-CoA synthetase in complex with a cyclopropyl ester AMP inhibitor from Cryptococcus neoformans H99
Resolution2.45 Å
Binding residue
(original residue number in PDB)		W334 I335 V411 G412 E413 P414 T437 Y438 W439 M440 T441 D527 I539 R542 K640
Binding residue
(residue number reindexed from 1)		W321 I322 V398 G399 E400 P401 T424 Y425 W426 M427 T428 D514 I526 R529 K627
Annotation score3
Enzymatic activity
Enzyme Commision number 6.2.1.1: acetate--CoA ligase.
Gene Ontology
Molecular Function
GO:0003987 acetate-CoA ligase activity
GO:0005524 ATP binding
GO:0016208 AMP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006085 acetyl-CoA biosynthetic process
GO:0019427 acetyl-CoA biosynthetic process from acetate
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8g0t, PDBe:8g0t, PDBj:8g0t
PDBsum8g0t
PubMed
UniProtJ9VFT1

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