Structure of PDB 5hwo Chain A Binding Site BS01

Receptor Information
>5hwo Chain A (length=418) Species: 246197 (Myxococcus xanthus DK 1622) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKKRVGIEALAVAVPSRYVDIEDLARARGVDPAKYTAGLGAREMAVTDPG
EDTVALAATAAARLIRQQDVDPSRIGMLVVGTETGIDHSKPVASHVQGLL
KLPRTMRTYDTQHACYGGTAGLMAAVEWIASGAGAGKVAVVVCSDIARYG
LNTAGEPTQGGGAVALLVSEQPDLLAMDVGLNGVCSMDVYDFWRPVGRRE
ALVDGHYSITCYLEALSGAYRGWREKALAAGLVRWSDALPGEQLARIAYH
VPFCKMARKAHTQLRLCDLEDAADAAASTPESREAQAKSAASYDAQVATS
LGLNSRIGNVYTASLYLALAGLLQHEAGALAGQRIGLLSYGSGCAAEFYS
GTVGEKAAERMAKADLEAVLARRERVSIEEYERLMKLPADAPEAVAPSPG
AFRLTEIRDHRRQYAEGN
Ligand information
Ligand IDHMG
InChIInChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t14-,19-,20-,21+,25-,27+/m1/s1
InChIKeyCABVTRNMFUVUDM-VRHQGPGLSA-I
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5C[C@](CC(=O)[O-])(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)([O-])[O-])O)O
CACTVS 3.385C[C@](O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
CACTVS 3.385C[C](O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P]([O-])([O-])=O)n2cnc3c(N)ncnc23
ACDLabs 12.01[O-]C(=O)CC(O)(C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP([O-])([O-])=O
OpenEye OEToolkits 1.7.5CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)[O-])O)O
FormulaC27 H39 N7 O20 P3 S
Name3-HYDROXY-3-METHYLGLUTARYL-COENZYME A;
(S)-HMG-COA
ChEMBL
DrugBankDB03169
ZINC
PDB chain5hwo Chain A Residue 501 [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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PDB5hwo Crystal Structure of the HMG-CoA Synthase MvaS from the Gram-Negative Bacterium Myxococcus xanthus.
Resolution1.48 Å
Binding residue
(original residue number in PDB)		D31 K34 G38 E83 A114 C115 Y149 A154 G155 F192 G205 H206 S208 H250 P252 F253 K259 Y340 G341 S342
Binding residue
(residue number reindexed from 1)		D31 K34 G38 E83 A114 C115 Y149 A154 G155 F192 G205 H206 S208 H250 P252 F253 K259 Y340 G341 S342
Annotation score5
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5hwo, PDBe:5hwo, PDBj:5hwo
PDBsum5hwo
PubMed27124816
UniProtQ1D4I1

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