Structure of PDB 5k85 Chain C Binding Site BS01

Receptor Information
>5k85 Chain C (length=584) Species: 235443 (Cryptococcus neoformans var. grubii H99) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLFAPPPRMQGRPKPHIGPNYESYVKEWAKTVGPNSDEWWAAKARETLDW
YDDFKTVRAGGFEHGDVQWFPEGTLNAAYNCLDRHYYKNPKKTAIIYEAD
EPSESREVSYEELMQETCRVANVLKSYGVKKGDAVSIYLPMTWQAAAAFL
ACARIGAIHSAVFAGFSAESLRDRVNDCECKVLITTDEGRRGGKTIATKQ
IVDAALQQCPLVENVLVLRRTGNKVPMTEGRDKWWDEECAKMPAYCPCER
MASEDPLFILYTSGSTGKPKGVVHSTAGYLLGTALTLKYVFDAHPDDRFA
CMADIGWITGHSYIIYGPLANGITTAVFESTPVYPTPSRYWDFVDKWKAT
QLYTAPTAIRLLRRMGEDHVKNHDLSSLRVLGSVGEPINPEAWHWYNDFA
GKNQCAIVDTYWMTETGSISIAPLPGAISTKPGSATFPFFGMDVDIIDPQ
TGQVLEGNDVEGVLVARRPWPSIARTVYRDHKRYLETYMKPYPGYFFFGD
GAARDYDGYMWIKGRVDDVINVSGHRLSTAEVESALILHKGVAETAVVGA
VYAFVTMKPLSKELAIQVRKVIGPFAAPKKIYLV
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain5k85 Chain C Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5k85 CRYSTAL STRUCTURE OF ACETYL-COA SYNTHETASE IN COMPLEX WITH ADENOSINE-5'-PROPYLPHOSPHATE AND COENZYME A FROM CRYPTOCOCCUS NEOFORMANS H99
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F190 R218 A330 D331 W334 T336 S550 H552 R615 F621
Binding residue
(residue number reindexed from 1)		F163 R191 A303 D304 W307 T309 S523 H525 R569 F575
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) T289 T441 E442 N548 R553
Catalytic site (residue number reindexed from 1) T262 T414 E415 N521 R526
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5k85, PDBe:5k85, PDBj:5k85
PDBsum5k85
PubMed
UniProtJ9VFT1

[Back to BioLiP]