Structure of PDB 7wr3 Chain B Binding Site BS03

Receptor Information
>7wr3 Chain B (length=792) Species: 623,83333 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQV
AATGDGPDIIFWAHDRFGGYAQSGLLAEITPAAAFQDKLYPFTWDAVRYN
GKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFN
LQEPYFTWPLIAADGGYAFKYAAGKYDIKDVGVDNAGAKAGLTFLVDLIK
NKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSAVNYGVTVLPTF
KGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLG
AVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINA
ASGRQTVDAALAAAQTNAAALDHCANTVKNFLRKSIAAQSYSKMFSQGTS
FKSLNLSLEAPSGARSSFRSLEHLDKVSRHYISEIIQKVHPLSSDERHLL
SIIINSNFNFRHQSNSNLSNNILNIKSFDKIQSESEDIKEISNHDFVFFG
VEISNHQEKLPLNKTHHTVDFGANAYIIDHDSPYGYMTLTDHFDNAIPPV
FYHEHQSFFLDNFKEVVDEVSRYVHGNQGKTDVPIFNTKDMRLGIGLHLI
DFIRKSKDQGFREFCYNKNIDPVSLDRIINFVFQLEYHIPRMLSTDNFKK
IKLRDISLEDAIKASNYEEINNKVTDKKMAHQALAYSLGNKKADIALYLL
SKFNFTKQDVAEMEKMKNNRYCNLYDVEYLLSKDGANYKVLEYFINNGLV
DVNKKFQKVNSGDTMLDNAMKSKDSKMIDFLLKNGAILGKRF
Ligand information
Ligand IDNCA
InChIInChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
InChIKeyDFPAKSUCGFBDDF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cnc1)C(=O)N
CACTVS 3.341NC(=O)c1cccnc1
ACDLabs 10.04O=C(N)c1cccnc1
FormulaC6 H6 N2 O
NameNICOTINAMIDE
ChEMBLCHEMBL1140
DrugBankDB02701
ZINCZINC000000005878
PDB chain7wr3 Chain B Residue 903 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7wr3 Structural mechanisms of calmodulin activation of Shigella effector OspC3 to ADP-riboxanate caspase-4/11 and block pyroptosis.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		H463 Q464 F508 F509 G510 H526 F531
Binding residue
(residue number reindexed from 1)		H462 Q463 F498 F499 G500 H516 F521
Annotation score5
Enzymatic activity
Enzyme Commision number ?
4.3.99.-
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0015144 carbohydrate transmembrane transporter activity
GO:1901982 maltose binding
Biological Process
GO:0006974 DNA damage response
GO:0008643 carbohydrate transport
GO:0015768 maltose transport
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: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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7wr3, PDBe:7wr3, PDBj:7wr3
PDBsum7wr3
PubMed36624349
UniProtA0A0H2US87|OSPC3_SHIFL Arginine ADP-riboxanase OspC3 (Gene Name=ospC3);
P0AEX9|MALE_ECOLI Maltose/maltodextrin-binding periplasmic protein (Gene Name=malE)

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