Structure of PDB 4ku3 Chain B Binding Site BS01

Receptor Information
>4ku3 Chain B (length=337) Species: 190485 (Xanthomonas campestris pv. campestris str. ATCC 33913) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LFQNVSIAGLAHIDAPHTLTSKEINERLQPTYDRLGIKTDVLGDVAGIHA
RRLWDQDVQASDAATQAARKALIDANIGIEKIGLLINTSVSRDYLEPSTA
SIVSGNLGVSDHCMTFDVANASLAFINGMDIAARMLERGEIDYALVVDGE
TANLVYEKTLERMTSPDVTEEEFRNELAALTLGCGAAAMVMARSELVPDA
PRYKGGVTRSATEWNKLCRGNLDRMVTDTRLLLIEGIKLAQKTFVAAKQV
LGWAVEELDQFVIHQVSRPHTAAFVKSFGIDPAKVMTIFGEHGNIGPASV
PIVLSKLKELGRLKKGDRIALLGIGSGLNCSMAEVVW
Ligand information
Ligand IDMYA
InChIInChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1
InChIKeyDUAFKXOFBZQTQE-QSGBVPJFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
ACDLabs 12.01O=C(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)CCCCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCC(=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
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCC(=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
CACTVS 3.385CCCCCCCCCCCCCC(=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
FormulaC35 H62 N7 O17 P3 S
NameTETRADECANOYL-COA;
MYRISTOYL-COA
ChEMBL
DrugBankDB02180
ZINCZINC000195445287
PDB chain4ku3 Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ku3 Substrate Trapping in Crystals of the Thiolase OleA Identifies Three Channels That Enable Long Chain Olefin Biosynthesis.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		T60 V66 A67 E171 T172 R195 L198 A199 T202 C239 G241 N242 M246 T250 R251 L253 V287 S288 P290 G317
Binding residue
(residue number reindexed from 1)		T39 V45 A46 E150 T151 R174 L177 A178 T181 C218 G220 N221 M225 T229 R230 L232 V266 S267 P269 G296
Annotation score2
Enzymatic activity
Enzyme Commision number 2.3.3.20: acyl-CoA:acyl-CoA alkyltransferase.
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0044550 secondary metabolite biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ku3, PDBe:4ku3, PDBj:4ku3
PDBsum4ku3
PubMed27815501
UniProtQ8PDX2|OLEA_XANCP Acyl-CoA:acyl-CoA alkyltransferase (Gene Name=oleA)

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