Structure of PDB 5u29 Chain B Binding Site BS01

Receptor Information
>5u29 Chain B (length=667) Species: 235443 (Cryptococcus neoformans var. grubii H99) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHVHPLPDSVPESEDLFAPPPRMQGKEGRPKPHIGPNYESYVKEWAKTVG
PNSDEWWAAKARETLDWYDDFKTVRAGGFEHGDVQWFPEGTLNAAYNCLD
RHYYKNPKKTAIIYEADEPSESREVSYEELMQETCRVANVLKSYGVKKGD
AVSIYLPMTWQAAAAFLACARIGAIHSAVFAGFSAESLRDRVNDCECKVL
ITTDEGRRGGKTIATKQIVDAALQQCPLVENVLVLRRTGNKVPMTEGRDK
WWDEECAKMPAYCPCERMASEDPLFILYTSGSTGKPKGVVHSTAGYLLGT
ALTLKYVFDAHPDDRFACMADIGWITGHSYIIYGPLANGITTAVFESTPV
YPTPSRYWDFVDKWKATQLYTAPTAIRLLRRMGEDHVKNHDLSSLRVLGS
VGEPINPEAWHWYNDFAGKNQCAIVDTYWMTETGSISIAPLPGAISTKPG
SATFPFFGMDVDIIDPQTGQVLEGNDVEGVLVARRPWPSIARTVYRDHKR
YLETYMKPYPGYFFFGDGAARDYDGYMWIKGRVDDVINVSGHRLSTAEVE
SALILHKGVAETAVVGCADDLTGQAVYAFVTMKPEFDLKATKEADLSKEL
AIQVRKVIGPFAAPKKIYLVSDLPKTRSGKIMRRVLRKIVAGEGDQLGDL
SSIADPQIVEEVKQKVT
Ligand information
Ligand ID7RM
InChIInChI=1S/C12H16N6O7S/c1-5(19)17-26(22,23)24-2-6-8(20)9(21)12(25-6)18-4-16-7-10(13)14-3-15-11(7)18/h3-4,6,8-9,12,20-21H,2H2,1H3,(H,17,19)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
InChIKeySKYBLZMECJREBK-WOUKDFQISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385CC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
CACTVS 3.385CC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01CC(NS(=O)(=O)OCC3C(O)C(O)C(n2cnc1c2ncnc1N)O3)=O
OpenEye OEToolkits 2.0.6CC(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
FormulaC12 H16 N6 O7 S
Name5'-O-(acetylsulfamoyl)adenosine
ChEMBLCHEMBL1162049
DrugBank
ZINCZINC000028865840
PDB chain5u29 Chain B 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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PDB5u29 Crystal structure of Cryptococcus neoformans H99 Acetyl-CoA Synthetase in complex with Ac-AMS
Resolution2.5 Å
Binding residue
(original residue number in PDB)		W334 I335 G412 E413 P414 T437 Y438 W439 M440 T441 D527 I539 R542
Binding residue
(residue number reindexed from 1)		W324 I325 G402 E403 P404 T427 Y428 W429 M430 T431 D517 I529 R532
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) T289 T441 E442 N548 R553 K640
Catalytic site (residue number reindexed from 1) T279 T431 E432 N538 R543 K630
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:5u29, PDBe:5u29, PDBj:5u29
PDBsum5u29
PubMed
UniProtJ9VFT1

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