Structure of PDB 6iox Chain B Binding Site BS02

Receptor Information
>6iox Chain B (length=337) Species: 431947 (Porphyromonas gingivalis ATCC 33277) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLGSDLIQDVIRRAQENKQRIVLPEGLEPRTLEAADRLMADKVVNIILIG
NVDSVKAKVAELGLKNLDEAVIIDPNNHPKKQQYTDLLLQIRQKKGLTPE
KAAELVENPLYLGCLIVKSGDADGLIAGAQNTTGDVLRPALQVIKTAPGM
TSVSGTFLLFTKAKEYGKDGLLLVADCAVIPNPTADELAQIAVATARTAK
AIADIEPRVAMLSFSTKGSAKHEMTDKVVEATRMAQEMAPDLLIDGEMQA
DAALVERVAALKAPGSNVAGKANVLVFPTLEVGNIAYKLVERLGHAEAVG
PILQGMAAPVNDLSRGCSVEDIYRMVAITANQAIAAK
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 chain6iox Chain B Residue 401 [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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PDB6iox Characterization of the phosphotransacetylase-acetate kinase pathway for ATP production inPorphyromonas gingivalis.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		R89 K92 L138 S149 V150 A175
Binding residue
(residue number reindexed from 1)		R92 K95 L141 S152 V153 A178
Annotation score4
Enzymatic activity
Enzyme Commision number 2.3.1.8: phosphate acetyltransferase.
Gene Ontology
Molecular Function
GO:0016407 acetyltransferase activity
GO:0016746 acyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:6iox, PDBe:6iox, PDBj:6iox
PDBsum6iox
PubMed31007866
UniProtB2RK03

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