Structure of PDB 4bqn Chain B Binding Site BS01

Receptor Information
>4bqn Chain B (length=309) Species: 272560 (Burkholderia pseudomallei K96243) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQRKKYSVYGSCQAPALAKMLNSCPTFARDWELVEMEPCFVASEEQIDRH
LAETIPKLDLFLYQPVSEGYRGEKYSSVFLRNSMPPGGNALSVQYMHWEG
YHPTVNSPYGLPPHPEGYVDALIAGAVVMDVDKETYLRHLEEIGASLRID
IDEIESWCVDELKTREVGENDGGKQIDISVTDFILANCRQKRLFYTMNHP
TAALMREIAARCMLALGYTYSDISFDQNLDPLDVTKMSLYPIYRDCFDFS
ELNRMNEYQVLYKKKAYEPYLLEQFEWFERSPKADVSAFFDRVAANRRWV
RTALRRAFE
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 chain4bqn Chain B Residue 320 [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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PDB4bqn Structural Insights Into Wcbi, a Novel Polysaccharide-Biosynthesis Enzyme.
Resolution1.38 Å
Binding residue
(original residue number in PDB)		S13 C14 F42 V68 S69 Y72 Y97 H99 E163 R167 N172 N200
Binding residue
(residue number reindexed from 1)		S11 C12 F40 V66 S67 Y70 Y95 H97 E161 R165 N170 N198
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links