Structure of PDB 7l3q Chain C Binding Site BS01

Receptor Information
>7l3q Chain C (length=629) Species: 246410 (Coccidioides immitis RS) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVVVEAHQVDTFDVPGVFYENHPHEPHLSGMNEYNQLYQQSINDPDTFWA
RMARDLITFEKDFDKTHIGTLEGGDNAWFVGGRLNASFNCVDRHAMRDPN
KVAIIYEADEPGHGRSITYAELLKEVSRLAWVMKSQGVRKGDTVAIYLPM
IPEAIFALLACARIGAIHSVVFAGFSSDSLRDRTLDARSKFIITTDEGKR
GGKVIGTKKIVDEALKQCPDVTNCLVFKRTGADVPWTKGRDLWWHEEVDK
YPNYLPAESMDSEDPLFLLYTSGSTGKPKGVMHTTAGYLVGAAATGKYVF
DIHPADRFFCGGDVGWITGHTYVVYAPLLLGCTTVVFESTPAYPNFSRYW
DVIEKHKVTQFYVAPTALRLLKRAGDHHINHEMKDLRILGSVGEPIAAEV
WKWYHEVVGKRQAHIVDTYWQTETGSHVITPLGGITPTKPGSASLPFFGI
DPVILDPVTGAEIPGNDVEGILAFRKPWPSMARTVWGDHKRYMDTYLNVY
KGFYFTGDGAGRDHEGYYWIRGRVDDVVNVSGHRLSTAEIEAALIEHHCV
AEAAVVGVPDPLTGQAVHAFVALKSGNDNREQLQKELIMQVRKSIGPFAA
PKVVFVIDIMRRILRKILIIDTFHEWKKA
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 chain7l3q Chain C Residue 805 [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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PDB7l3q Crystal Structure of Acetyl-CoA synthetase in complex with adenosine-5'-methylphosphate and Co-enzyme A from Coccidioides immitis RS
Resolution2.15 Å
Binding residue
(original residue number in PDB)		F182 R210 G322 A374 V402 S541 G542 R602 F608
Binding residue
(residue number reindexed from 1)		F172 R200 G312 A364 V392 S531 G532 R592 F598
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) T281 T432 E433 N539 R544
Catalytic site (residue number reindexed from 1) T271 T422 E423 N529 R534
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
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:7l3q, PDBe:7l3q, PDBj:7l3q
PDBsum7l3q
PubMed
UniProtJ3KJC6

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