Structure of PDB 2a81 Chain A Binding Site BS01

Receptor Information
>2a81 Chain A (length=235) Species: 554 (Pectobacterium carotovorum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVFEENSDEVRVITLDHPNKHNPFSRTLETSVKDALARANADDSVRAVVV
YGGAERSFSAGGDFNEVKQLSRSEDIEEWIDRVIDLYQAVLNVNKPTIAA
VDGYAIGMGFQFALMFDQRLMASTANFVMPELKHGIGCSVGAAILGFTHG
FSTMQEIIYQCQSLDAPRCVDYRLVNQVVESSALLDAAITQAHVMASYPA
SAFINTKRAVNKPFIHLLEQTRDASKAVHKAAFQA
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 chain2a81 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2a81 Structural and Mechanistic Studies on Carboxymethylproline Synthase (CarB), a Unique Member of the Crotonase Superfamily Catalyzing the First Step in Carbapenem Biosynthesis.
Resolution3.15 Å
Binding residue
(original residue number in PDB)		N19 P23 G62 D63 F64
Binding residue
(residue number reindexed from 1)		N19 P23 G62 D63 F64
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) G62 V67 I80 I84 M108 Q111 E131 G137 C138 S139 D223
Catalytic site (residue number reindexed from 1) G62 V67 I80 I84 M108 Q111 E131 G137 C138 S139 D223
Enzyme Commision number 2.3.1.226: carboxymethylproline synthase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
Biological Process
GO:0017000 antibiotic biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2a81, PDBe:2a81, PDBj:2a81
PDBsum2a81
PubMed16096274
UniProtQ9XB60|CARB_PECCC Carboxymethylproline synthase (Gene Name=carB)

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