Structure of PDB 6axe Chain A Binding Site BS01

Receptor Information
>6axe Chain A (length=729) Species: 216594 (Mycobacterium marinum M) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMTDRVSAGNLRVARVLYDFVNNEALPGTDIDQDSFWAGVDKVVTDLTPQ
NQDLLKTRDDLQAQIDKWHRHRVIEPLDPQAYREFLTEIGYLLPAPEDFT
ITTSGVDDEITTTAGPQLVVPILNARFALNAANARWGSLYDALYGTDVIS
ESDGAEKGRGYNKVRGDKVIAYARQFLDDSVPLAGASYTDATGFKVEDGQ
LVVSLADTSAALADPGQFAGYTGTAENPKSILLANHGLHIEILIDPESQI
GATDGAGVKDVILESAITTIMDFEDSVAAVDADDKVLGYRNWLGLNRGDL
SEDVTKKTFTRVLNTDRTYTAPHGGELTLPGRSLLFVRNVGHLMTNDAIV
SDAEGAEGAPVFEGIMDALFTGLIAIHGLRSTDANGLLTNSRTGSIYIVK
PKMHGPAEVAFTCELFSRVEDVLGLPQGTMKVGIMDEERRTTLNLKACIK
AAADRVVFINTGFLDRTGDEIHTSMEAGPMIRKGAMKNTAWIKAYEDANV
DTGLAAGFSGKAQIGKGMWAMTELMADMVEQKIAQPKAGATTAWVPSPTA
ATLHAMHYHKVDVFAVQKELQGKTRTSVDELLTIPLAKELAWAPEEIREE
VDNNCQSILGYVVRWIDQGVGCSKVPDIHNVALMEDRATLRISSQLLANW
LRHGVITSEDARASLERMAPLVDKQNAGDPEYHAMAPNFDDSIAFLAAQD
LILSGAQQPNGYTEPILHRRRRELKARAG
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 chain6axe Chain A Residue 801 [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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PDB6axe Crystal structure of a malate synthase G from Mycobacterium marinum bound to acetyl CoA
Resolution1.6 Å
Binding residue
(original residue number in PDB)		V118 V119 R125 F126 N129 A130 R312 R339 M519 W545 P547 P549 C623 K625 M635 D637
Binding residue
(residue number reindexed from 1)		V119 V120 R126 F127 N130 A131 R311 R338 M518 W544 P546 P548 C622 K624 M634 D636
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D271 E273 R339 E438 D466 D637
Catalytic site (residue number reindexed from 1) D272 E274 R338 E437 D465 D636
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:6axe, PDBe:6axe, PDBj:6axe
PDBsum6axe
PubMed
UniProtB2HSY2|MASZ_MYCMM Malate synthase G (Gene Name=glcB)

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