Structure of PDB 2q29 Chain B Binding Site BS02

Receptor Information
>2q29 Chain B (length=546) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LQMTDGMHIIVEALKQNNIDTIYGVVGIPVTDMARHAQAEGIRYIGFRHE
QSAGYAAAASGFLTQKPGICLTVSAPGFLNGLTALANATVNGFPMIMISG
SSDRAIVDLQQGDYEELDQMNAAKPYAKAAFRVNQPQDLGIALARAIRVS
VSGRPGGVYLDLPANVLAATMEKDEALTTIVKVENPSPALLPCPKSVTSA
ISLLAKAERPLIILGKGAAYSQADEQLREFIESAQIPFLPMSMAKGILED
THPLSAAAARSFALANADVVMLVGARLNWLLAHGKKGWAADTQFIQLDIE
PQEIDSNRPIAVPVVGDIASSMQGMLAELKQNTFTTPLVWRDILNIHKQQ
NAQKMHEKLSTDTQPLNYFNALSAVRDVLRENQDIYLVNEGANTLDNARN
IIDMYKPRRRLDCGTWGVMGIGMGYAIGASVTSGSPVVAIEGDSAFGFSG
MEIETICRYNLPVTIVIFNNGGIYRGDGVDLSGAGAPSPTDLLHHARYDK
LMDAFRGVGYNVTTTDELRHALTTGIQSRKPTIINVVIDPAAGTES
Ligand information
Ligand IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
CACTVS 3.341CC(=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
ACDLabs 10.04O=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)C
CACTVS 3.341CC(=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 1.5.0CC(=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
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain2q29 Chain B Residue 3003 [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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PDB2q29 New insights into structure-function relationships of oxalyl CoA decarboxylase from Escherichia coli.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		A261 A262 R264 S265 N355 M359 R403 N404
Binding residue
(residue number reindexed from 1)		A257 A258 R260 S261 N351 M355 R399 N400
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) V29 G31 I32 P33 V34 E54 V77 Y118 E119 E120 A168 L285 G395 G421 M423 D447 N474 G476 I477 R479 G480 V483 P544
Catalytic site (residue number reindexed from 1) V25 G27 I28 P29 V30 E50 V73 Y114 E115 E116 A164 L281 G391 G417 M419 D443 N470 G472 I473 R475 G476 V479 P540
Enzyme Commision number 4.1.1.8: oxalyl-CoA decarboxylase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0008949 oxalyl-CoA decarboxylase activity
GO:0016831 carboxy-lyase activity
GO:0030976 thiamine pyrophosphate binding
GO:0042802 identical protein binding
GO:0043531 ADP binding
GO:0046872 metal ion binding
Biological Process
GO:0001561 fatty acid alpha-oxidation
GO:0019752 carboxylic acid metabolic process
GO:0033611 oxalate catabolic process
GO:0071468 cellular response to acidic pH

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2q29, PDBe:2q29, PDBj:2q29
PDBsum2q29
PubMed20553497
UniProtP0AFI0|OXC_ECOLI Oxalyl-CoA decarboxylase (Gene Name=oxc)

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