Structure of PDB 8g0s Chain C Binding Site BS01

Receptor Information
>8g0s Chain C (length=648) Species: 5207 (Cryptococcus neoformans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLPDSVPESEDLFAPPPRMQGKEGRPKPHIGPNYESYVKEWAKTVGPNSD
EWWAAKARETLDWYDDFKTVRAGGFEHGDVQWFPEGTLNAAYNCLDRHYY
KNPKKTAIIYEADEPSESREVSYEELMQETCRVANVLKSYGVKKGDAVSI
YLPMTWQAAAAFLACARIGAIHSAVFAGFSAESLRDRVNDCECKVLITTD
EGRRGGKTIATKQIVDAALQQCPLVENVLVLRRTGNKVPMTEGRDKWWDE
ECAKMPAYCPCERMASEDPLFILYTSKPKGVVHSTAGYLLGTALTLKYVF
DAHPDDRFACMADIGWITGHSYIIYGPLANGITTAVFESTPVYPTPSRYW
DFVDKWKATQLYTAPTAIRLLRRMGEDHVKNHDLSSLRVLGSVGEPINPE
AWHWYNDFAGKNQCAIVDTYWMTETGSISIAPLPGAISTKPGSATFPFFG
MDVDIIDPQTGQVLEGNDVEGVLVARRPWPSIARTVYRDHKRYLETYMKP
YPGYFFFGDGAARDYDGYMWIKGRVDDVINVSGHRLSTAEVESALILHKG
VAETAVVGCADDLTGQAVYAFVTMKPEFDLKATKEADLSKELAIQVRKVI
GPFAAPKKIYLVSDLPKTRKIMRRVLRKIVAGEGDQPQIVEEVKQKVT
Ligand information
Ligand IDYHF
InChIInChI=1S/C15H22N5O7P/c16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(26-15)5-25-28(23,24)27-8-3-1-2-4-8/h6-9,11-12,15,21-22H,1-5H2,(H,23,24)(H2,16,17,18)/t9-,11-,12-,15-/m1/s1
InChIKeyILDPDEYZUPQLBS-SDBHATRESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC4CCCC4)O)O)N
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4CCCC4)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC4CCCC4)[C@@H](O)[C@H]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC4CCCC4)[CH](O)[CH]3O
ACDLabs 12.01O=P(O)(OC1CCCC1)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
FormulaC15 H22 N5 O7 P
Name5'-O-[(S)-(cyclopentyloxy)(hydroxy)phosphoryl]adenosine
ChEMBL
DrugBank
ZINC
PDB chain8g0s Chain C Residue 702 [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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PDB8g0s Crystal Structure of Acetyl-CoA synthetase in complex with a cyclopentyl ester AMP inhibitor from Cryptococcus neoformans H99 (tetragonal form)
Resolution2.9 Å
Binding residue
(original residue number in PDB)		I335 T336 G412 E413 P414 T437 Y438 W439 M440 T441 D527 I539
Binding residue
(residue number reindexed from 1)		I317 T318 G394 E395 P396 T419 Y420 W421 M422 T423 D509 I521
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:8g0s, PDBe:8g0s, PDBj:8g0s
PDBsum8g0s
PubMed
UniProtJ9VFT1

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