Structure of PDB 1pg3 Chain B Binding Site BS02

Receptor Information
>1pg3 Chain B (length=639) Species: 28901 (Salmonella enterica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQK
VKNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQ
SKHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACAR
IGAVHSVIFGGFSPEAVAGCIIDSSSRLVITADEGVRAGRSIPLKKNVDD
ALKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMN
AEDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCT
ADVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNIL
YTAPTAIRALMAEGDKAIEGTDRSSLRILGSVGEPINPEAWEWYWKKIGK
EKCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGH
PQEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARR
DEDGYYWITGRVDDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAI
KGQAIYAYVTLNHGEEPSPELYAEVRNWVRKEIGPLATPDVLHWTDSLPK
TRSGKIMRRILRKIAAGDGDTSTLADPGVVEKLLEEKQA
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 chain1pg3 Chain B Residue 991 [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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PDB1pg3 The 1.75 A Crystal Structure of Acetyl-CoA Synthetase Bound to Adenosine-5'-propylphosphate and Coenzyme A
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F163 G164 G165 R191 R194 I196 A305 W309 T311 P334 A357 A360 R584 P589
Binding residue
(residue number reindexed from 1)		F159 G160 G161 R187 R190 I192 A301 W305 T307 P330 A353 A356 R580 P585
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) T264 T416 E417 N521 R526 K609
Catalytic site (residue number reindexed from 1) T260 T412 E413 N517 R522 K605
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:0016877 ligase activity, forming carbon-sulfur bonds
GO:0046872 metal ion binding
Biological Process
GO:0006085 acetyl-CoA biosynthetic process
GO:0006935 chemotaxis
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:1pg3, PDBe:1pg3, PDBj:1pg3
PDBsum1pg3
PubMed12627952
UniProtQ8ZKF6|ACSA_SALTY Acetyl-coenzyme A synthetase (Gene Name=acs)

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