Structure of PDB 1ef9 Chain A Binding Site BS01

Receptor Information
>1ef9 Chain A (length=261) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSYQYVNVVTINKVAVIEFNYGRKLNALSKVFIDDLMQALSDLNRPEIRC
IILRAPSGSKVFSAGHDIHELPSGGRDPLSYDDPLRQITRMIQKFPKPII
SMVEGSVWGGAFEMIMSSDLIIAASTSTFSMTPVNLGVPYNLVGIHNLTR
DAGFHIVKELIFTASPITAQRALAVGILNHVVEVEELEDFTLQMAHHISE
KAPLAIAVIKEELRVLGEAHTMNSDEFERIQGMRRAVYDSEDYQEGMNAF
LEKRKPNFVGH
Ligand information
Ligand ID2CP
InChIInChI=1S/C25H42N7O18P3S/c1-13(24(37)38)9-54-7-6-27-15(33)4-5-28-22(36)19(35)25(2,3)10-47-53(44,45)50-52(42,43)46-8-14-18(49-51(39,40)41)17(34)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,4-10H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,17+,18+,19-,23+/m0/s1
InChIKeyYLEVKEKTOJAHCY-UQCJFRAESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](CSCCNC(=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)C(=O)O
CACTVS 3.341C[CH](CSCCNC(=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)C(O)=O
OpenEye OEToolkits 1.5.0CC(CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)C(=O)O
CACTVS 3.341C[C@@H](CSCCNC(=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)C(O)=O
ACDLabs 10.04O=C(O)C(C)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC25 H42 N7 O18 P3 S
Name2-CARBOXYPROPYL-COENZYME A
ChEMBL
DrugBankDB03117
ZINCZINC000195757956
PDB chain1ef9 Chain A Residue 270 [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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PDB1ef9 New reactions in the crotonase superfamily: structure of methylmalonyl CoA decarboxylase from Escherichia coli.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		A64 H66 D67 I68 H69 W108 G110 T132 P133 K253
Binding residue
(residue number reindexed from 1)		A64 H66 D67 I68 H69 W108 G110 T132 P133 K253
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H66 L71 D82 R86 G110 E113 P133 V138 Y140 N141 E228 Y238
Catalytic site (residue number reindexed from 1) H66 L71 D82 R86 G110 E113 P133 V138 Y140 N141 E228 Y238
Enzyme Commision number 4.1.1.-
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004492 methyl/ethyl malonyl-CoA decarboxylase activity
GO:0016829 lyase activity
GO:0016831 carboxy-lyase activity
Biological Process
GO:0006635 fatty acid beta-oxidation
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ef9, PDBe:1ef9, PDBj:1ef9
PDBsum1ef9
PubMed10769118
UniProtP52045|SCPB_ECOLI Methylmalonyl-CoA decarboxylase (Gene Name=scpB)

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