Structure of PDB 4ku2 Chain B Binding Site BS01

Receptor Information
>4ku2 Chain B (length=338) 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]
MLFQNVSIAGLAHIDAPHTLTSKEINERLQPTYDRLGIKTDVLGDVAGIH
ARRLWDQDVQASDAATQAARKALIDANIGIEKIGLLINTSVSRDYLEPST
ASIVSGNLGVSDHCMTFDVANAALAFINGMDIAARMLERGEIDYALVVDG
ETANLVYEKTLERMTSPDVTEEEFRNELAALTLGCGAAAMVMARSELVPD
APRYKGGVTRSATEWNKLCRGNLDRMVTDTRLLLIEGIKLAQKTFVAAKQ
VLGWAVEELDQFVIHQVSRPHTAAFVKSFGIDPAKVMTIFGEHGNIGPAS
VPIVLSKLKELGRLKKGDRIALLGIGSGLNCSMAEVVW
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 chain4ku2 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4ku2 Substrate Trapping in Crystals of the Thiolase OleA Identifies Three Channels That Enable Long Chain Olefin Biosynthesis.
Resolution1.974 Å
Binding residue
(original residue number in PDB)		T60 V62 V66 A67 R195 A199 T202 T250 R251 L253 V287 H291 L343 I345 S347
Binding residue
(residue number reindexed from 1)		T40 V42 V46 A47 R175 A179 T182 T230 R231 L233 V267 H271 L323 I325 S327
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4ku2, PDBe:4ku2, PDBj:4ku2
PDBsum4ku2
PubMed27815501
UniProtQ8PDX2|OLEA_XANCP Acyl-CoA:acyl-CoA alkyltransferase (Gene Name=oleA)

[Back to BioLiP]