Structure of PDB 1p7t Chain B Binding Site BS02

Receptor Information
>1p7t Chain B (length=705) Species: 316407 (Escherichia coli str. K-12 substr. W3110) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRLRIDANFKRFVDEEVLPGTGLDAAAFWRNFDEIVHDLAPENRQLLAER
DRIQAALDEWHRSNPGPVKDKAAYKSFLRELGYLVPQPERVTVETTGIDS
EITSQAGPQLVVPAMNARYALNAANARWGSLYDALYGSDIIPQESGYDPQ
RGEQVIAWVRRFLDESLPLENGSYQDVVAFKVVDKQLRIQLKNGKETTLR
TPAQFVGYRGDAAAPTCILLKNNGLHIELQIDANGRIGKDDPAHINDVIV
EAAISTILDCEDSVAAVDAEDKILLYRNLLGLMQGTLQEKMIVRKLNDDR
HYTAADGSEISLHGRSLLFIRNVGHLMTIPVIWDSEGNEIPEGILDGVMT
GAIALYDLKVQKNSRTGSVYIVKPKMHGPQEVAFANKLFTRIETMLGMAP
NTLKMGIMDEERRTSLNLRSCIAQARNRVAFINTGFLDRTGDEMHSVMEA
GPMLRKNQMKSTPWIKAYERNNVLSGLFCGLRGKAQIGKGMWAMPDLMAD
MYSQKGDQLRAGANTAWVPSPTAATLHALHYHQTNVQSVQANIAQTEFNA
EFEPLLDDLLTIPVAENANWSAQEIQQELDNNVQGILGYVVRWVEQGIGC
SKVPDIHNVALMEDRATLRISSQHIANWLRHGILTKEQVQASLENMAKVV
DQQNAGDPAYRPMAGNFANSCAFKAASDLIFLGVKQPNGYTEPLLHAWRL
REKES
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 chain1p7t Chain B Residue 900 [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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PDB1p7t Structure of the Escherichia Coli Malate Synthase G:pyruvate:acetyl-coenzyme A Abortive Ternary Complex at 1.95 Angstrom Resolution
Resolution1.95 Å
Binding residue
(original residue number in PDB)		V118 V119 R125 Y126 N129 A130 R311 R338 M508 W534 P536 P538 C617 K619 M629 D631
Binding residue
(residue number reindexed from 1)		V111 V112 R118 Y119 N122 A123 R294 R321 M491 W517 P519 P521 C600 K602 M612 D614
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D270 E272 R338 E427 D455 D631
Catalytic site (residue number reindexed from 1) D259 E261 R321 E410 D438 D614
Enzyme Commision number 2.3.3.9: malate synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0004474 malate synthase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006097 glyoxylate cycle
GO:0006099 tricarboxylic acid cycle
GO:0009436 glyoxylate catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1p7t, PDBe:1p7t, PDBj:1p7t
PDBsum1p7t
PubMed12930982
UniProtP37330|MASZ_ECOLI Malate synthase G (Gene Name=glcB)

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