Structure of PDB 4qvh Chain B Binding Site BS03

Receptor Information

>4qvh Chain B (length=595) Species: 83332,83333

KIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQV
AATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYN
GKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFN
LQEPYFTWPLIAADGGYAFKYGKYDIKDVGVDNAGAKAGLTFLVDLIKNK
HMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKG
QPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAV
ALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAAS
GRQTVDAALAAAQTNAAAMTVGTLVASVLPATVFEDLAYAELYSDPPGLT
PLPEEAPLIARSVAKRRNEFITVRHCARIALDQLGVPPAPILKGDKGEPC
WPDGMVGSLTHCAGYRGAVVGRRDAVRSVGIDAEPHDVLPNGVLDAISLP
AERADMPRTMPAALHWDRILFCAKEATYKAWFPLTKRWLGFEDAHITFET
DSTGWTGRFVSRILIDGSTLSGPPLTTLRGRWSVERGLVLTAIVL

Ligand information

• Ligand ID: COA
• InChI: InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
• InChIKey: RGJOEKWQDUBAIZ-IBOSZNHHSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
  CACTVS 3.341: CC(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@@H](O)C(=O)NCCC(=O)NCCS
  OpenEye OEToolkits 1.5.0: CC(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)[C@H](C(=O)NCCC(=O)NCCS)O
  CACTVS 3.341: CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
  ACDLabs 10.04: O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
• Formula: C21 H36 N7 O16 P3 S
• Name: COENZYME A
• ChEMBL: CHEMBL1213327
• DrugBank: DB01992
• ZINC: ZINC000008551087
• PDB chain: 4qvh Chain B Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4qvh Crystal structure of the essential Mycobacterium tuberculosis phosphopantetheinyl transferase PptT, solved as a fusion protein with maltose binding protein.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): R419 R427 K446 K449 G450 E451 P452 L462 T463 H464 D485 K527 E528 Y531 K532 F535 W541 L542 G543 F544
• Binding residue (residue number reindexed from 1): R416 R424 K443 K446 G447 E448 P449 L459 T460 H461 D482 K524 E525 Y528 K529 F532 W538 L539 G540 F541
• Annotation score: 3

Enzymatic activity

• Enzyme Commision number:
  2.7.8.7: holo-[acyl-carrier-protein] synthase.

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0005515 protein binding
• GO:0008897 holo-[acyl-carrier-protein] synthase activity
• GO:0015144 carbohydrate transmembrane transporter activity
• GO:0016740 transferase activity
• GO:0046872 metal ion binding
• GO:1901982 maltose binding

Biological Process

• GO:0006974 DNA damage response
• GO:0008643 carbohydrate transport
• GO:0009237 siderophore metabolic process
• GO:0015768 maltose transport
• GO:0019290 siderophore biosynthetic process
• GO:0034219 carbohydrate transmembrane transport
• GO:0034289 detection of maltose stimulus
• GO:0042956 maltodextrin transmembrane transport
• GO:0055085 transmembrane transport
• GO:0060326 cell chemotaxis

Cellular Component

• GO:0005886 plasma membrane
• GO:0016020 membrane
• GO:0030288 outer membrane-bounded periplasmic space
• GO:0042597 periplasmic space
• GO:0043190 ATP-binding cassette (ABC) transporter complex
• GO:0055052 ATP-binding cassette (ABC) transporter complex, substrate-binding subunit-containing
• GO:1990060 maltose transport complex

External links

• PDB: RCSB:4qvh, PDBe:4qvh, PDBj:4qvh
• PDBsum: 4qvh
• PubMed: 25450595
• UniProt: O33336|PPTT_MYCTU 4'-phosphopantetheinyl transferase PptT (Gene Name=pptT);
  P0AEX9|MALE_ECOLI Maltose/maltodextrin-binding periplasmic protein (Gene Name=malE)