Structure of PDB 5hwr Chain A Binding Site BS01

Receptor Information
>5hwr Chain A (length=417) Species: 246197 (Myxococcus xanthus DK 1622) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKRVGIEALAVAVPSRYVDIEDLARARGVDPAKYTAGLGAREMAVTDPGE
DTVALAATAAARLIRQQDVDPSRIGMLVVGTETGIDHSKPVASHVQGLLK
LPRTMRTYDTQHACYGGTAGLMAAVEWIASGAGAGKVAVVVCSDIARYGL
NTAGEPTQGGGAVALLVSEQPDLLAMDVGLNGVCSMDVYDFWRPVGRREA
LVDGHYSITCYLEALSGAYRGWREKALAAGLVRWSDALPGEQLARIAYHV
PFCKMARKAHTQLRLCDLEDAADAAASTPESREAQAKSAASYDAQVATSL
GLNSRIGNVYTASLYLALAGLLQHEAGALAGQRIGLLSYGSGCAAEFYSG
TVGEKAAERMAKADLEAVLARRERVSIEEYERLMKLPADAPEAVAPSPGA
FRLTEIRDHRRQYAEGN
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 chain5hwr Chain A Residue 507 [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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PDB5hwr Crystal Structure of the HMG-CoA Synthase MvaS from the Gram-Negative Bacterium Myxococcus xanthus.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		D31 A33 K34 G38 Y149 A154 G155 T158 G205 H206 S208 I209 Y212 P252 F253 K259
Binding residue
(residue number reindexed from 1)		D30 A32 K33 G37 Y148 A153 G154 T157 G204 H205 S207 I208 Y211 P251 F252 K258
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.3.10: hydroxymethylglutaryl-CoA synthase.
Gene Ontology
Molecular Function
GO:0004421 hydroxymethylglutaryl-CoA synthase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0006084 acetyl-CoA metabolic process
GO:0010142 farnesyl diphosphate biosynthetic process, mevalonate pathway

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5hwr, PDBe:5hwr, PDBj:5hwr
PDBsum5hwr
PubMed27124816
UniProtQ1D4I1

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