Structure of PDB 4bqo Chain A Binding Site BS01

Receptor Information
>4bqo Chain A (length=308) Species: 272560 (Burkholderia pseudomallei K96243) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QRKKYSVYGSCQAPALAKMLNSCPTFARDWELVEMEPCFVASEEQIDRHL
AETIPKLDLFLYQPVSEGYRGEKYSSVFLRNSMPPGGNALSVQYMHWEGY
HPTVNSPYGLPPHPEGYVDALIAGAVVMDVDKETYLRHLEEIGASLRIDI
DEIESWCVDELKTREVGENDGGKQIDISVTDFILANCRQKRLFYTMNHPT
AALMREIAARCMLALGYTYSDISFDQNLDPLDVTKMSLYPIYRDCFDFSE
LNRMNEYQVLYKKKAYEPYLLEQFEWFERSPKADVSAFFDRVAANRRWVR
TALRRAFE
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 chain4bqo Chain A Residue 1312 [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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PDB4bqo Structural Insights Into Wcbi, a Novel Polysaccharide-Biosynthesis Enzyme.
Resolution1.56 Å
Binding residue
(original residue number in PDB)		S13 C14 C41 F42 S69 Y72 Y97 H99 E163 R167 N172
Binding residue
(residue number reindexed from 1)		S10 C11 C38 F39 S66 Y69 Y94 H96 E160 R164 N169
Annotation score4
Binding affinityMOAD: Kd=58uM
Enzymatic activity
Enzyme Commision number ?
External links