Structure of PDB 4ien Chain C Binding Site BS01

Receptor Information
>4ien Chain C (length=154) Species: 272831 (Neisseria meningitidis FAM18) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQLPSHELIMSELMMPDTANFSGNVHGGELLLLLDQVAYSCASRYSGNYC
VTLSVDKVLFKEPIHIGDLVTFYAAVNYTGRTSMEIGIRVEAQNIRTGEI
RHTNSCYFTMVAVKDGKPVPVPPLEILTDRQRCRYEKAKKRRDISLQASE
DMSC
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 chain4ien Chain C Residue 201 [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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PDB4ien Expression, purification and crystallization of acetyl-CoA hydrolase from Neisseria meningitidis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V55 T56 L57 G84 R85 T86 S87 R146 S149 L150
Binding residue
(residue number reindexed from 1)		V51 T52 L53 G80 R81 T82 S83 R142 S145 L146
Annotation score3
Enzymatic activity
Enzyme Commision number 3.1.2.20: acyl-CoA hydrolase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016790 thiolester hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:4ien, PDBe:4ien, PDBj:4ien
PDBsum4ien
PubMed24192375
UniProtA1KUS8

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