Structure of PDB 4l80 Chain B Binding Site BS01

Receptor Information
>4l80 Chain B (length=347) Species: 1108 (Chloroflexus aurantiacus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKLAHNFYKPLAIGAPEPIRELPVRPERVVHFFPPHVEKIRARIPEVAKQ
VDVLCGNLEDAIPMDAKEAARNGFIEVVKATDFGDTALWVRVNALNSPWV
LDDIAEIVAAVGNKLDVIMIPKVEGPWDIHFVDQYLALLEARHQIKKPIL
IHALLETAQGMVNLEEIAGASPRMHGFSLGPADLAASRGMKTTRVGGGHP
FYGVLADPQEGQAERPFYQQDLWHYTIARMVDVAVAHGLRAFYGPFGDIK
DEAACEAQFRNAFLLGCTGAWSLAPNQIPIAKRVFSPDVNEVLFAKRILE
AMPDGSGVAMIDGKMQDDATWKQAKVIVDLARMIAKKDPDLAQAYGL
Ligand information
Ligand ID1VU
InChIInChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1
InChIKeyQAQREVBBADEHPA-IEXPHMLFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(=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
CACTVS 3.385CCC(=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 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)CC
CACTVS 3.385CCC(=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 1.7.6CCC(=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
FormulaC24 H40 N7 O17 P3 S
Namepropionyl Coenzyme A
ChEMBL
DrugBankDB02912
ZINCZINC000008551120
PDB chain4l80 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

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PDB4l80 The crystal structures of the tri-functional Chloroflexus aurantiacus and bi-functional Rhodobacter sphaeroides malyl-CoA lyases and comparison with CitE-like superfamily enzymes and malate synthases.
Resolution2.008 Å
Binding residue
(original residue number in PDB)		H32 F33 K40 I41 R44 A62 R92 P246 L274 P276
Binding residue
(residue number reindexed from 1)		H31 F32 K39 I40 R43 A61 R91 P245 L273 P275
Annotation score4
Enzymatic activity
Enzyme Commision number 4.1.3.24: malyl-CoA lyase.
4.1.3.25: (S)-citramalyl-CoA lyase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0043959 L-erythro-3-methylmalyl-CoA lyase activity
GO:0046872 metal ion binding
GO:0047777 (S)-citramalyl-CoA lyase activity
GO:0050083 malyl-CoA lyase activity
Biological Process
GO:0006107 oxaloacetate metabolic process
GO:0015977 carbon fixation
GO:0043427 carbon fixation by 3-hydroxypropionate cycle

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4l80, PDBe:4l80, PDBj:4l80
PDBsum4l80
PubMed24206647
UniProtS5N020|MCLA_CHLAU Malyl-CoA/beta-methylmalyl-CoA/citramalyl-CoA lyase (Gene Name=mcl)

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