Structure of PDB 6axe Chain B Binding Site BS01

Receptor Information
>6axe Chain B (length=724) Species: 216594 (Mycobacterium marinum M) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDRVSAGNLRVARVLYDFVNNEALPGTDIDQDSFWAGVDKVVTDLTPQNQ
DLLKTRDDLQAQIDKWHRHRVIEPLDPQAYREFLTEIGYLLPAPEDFTIT
TSGVDDEITTTAGPQLVVPILNARFALNAANARWGSLYDALYGTDVISES
DGAEKGRGYNKVRGDKVIAYARQFLDDSVPLAGASYTDATGFKVEDGQLV
VSLADTSAALADPGQFAGYTGTAENPKSILLANHGLHIEILIDPESQIGA
TDGAGVKDVILESAITTIMDFEDSVAAVDADDKVLGYRNWLGLNRGDLSE
DVTKDDKTFTRVLNTDRTYTAPHGGELTLPGRSLLFVRNVGHLMTNDAIV
SDEGAPVFEGIMDALFTGLIAIHGLRSTDANGLLTNSRTGSIYIVKPKMH
GPAEVAFTCELFSRVEDVLGLPQGTMKVGIMDEERRTTLNLKACIKAAAD
RVVFINTGFLDRTGDEIHTSMEAGPMIRKGAMKNTAWIKAYEDANVDTGL
AAGFSGKAQIGKGMWAMTELMADMVEQKIAQPKAGATTAWVPSPTAATLH
AMHYHKVDVFAVQKELQGKTRTSVDELLTIPLAKELAWAPEEIREEVDNN
CQSILGYVVRWIDQGVGCSKVPDIHNVALMEDRATLRISSQLLANWLRHG
VITSEDARASLERMAPLVDKQNAGDPEYHAMAPNFDDSIAFLAAQDLILS
GAQQPNGYTEPILHRRRRELKARA
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 B 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)		V119 R125 F126 N129 Y139 D140 Y143 G144 Y160 V168 I249 K305 R312 P549 T550 M635
Binding residue
(residue number reindexed from 1)		V118 R124 F125 N128 Y138 D139 Y142 G143 Y159 V167 I248 K304 R311 P544 T545 M630
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D271 E273 R339 E438 D466 D637
Catalytic site (residue number reindexed from 1) D270 E272 R338 E433 D461 D632
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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