Structure of PDB 5n0b Chain A Binding Site BS01

Receptor Information
>5n0b Chain A (length=1280) Species: 1513 (Clostridium tetani) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPITINNFRYSDPVNNDTIIMMEPPYCKGLDIYYKAFKITDRIWIVPERY
EFGTKPEDFNPPSSLIEGASEYYDPNYLRTDSDKDRFLQTMVKLFNRIKN
NVAGEALLDKIINAIPYLGNSYSLLDKFDTNSNSVSFNLLEQDPSGATTK
SAMLTNLIIFGPGPVLNKNEVRGIVLRVDNKNYFPCRDGFGSIMQMAFCP
EYVPTFDNVIENITSLTIGKSKYFQDPALLLMHELIHVLHGLYGMQVSSH
EIIPSKQEIYMQHTYPISAEELFTFGGQDANLISIDIKNDLYEKTLNDYK
AIANKLSQVTSCNDPNIDIDSYKQIYQQKYQFDKDSNGQYIVNEDKFQIL
YNSIMYGFTEIELGKKFNIKTALSFFSMNHDPVKIPNLLDDTIYNDTEGF
NIESKDLKSEYKGQNMRVNTNAFRNVDGSGLVSKLIGLCKLCIKIKNEDL
TFIAEKNSFSEEPFQDEIVSYNTKNKPLNFNYSLDKIIVDYNLQSKITLP
NDRTTPVTKGIPYAPEYKSNAASTIEIHNIDDNTIYQYLYAQKSPTTLQR
ITMTNSVDDALINSTKIYSYFPSVISKVNQGAQGILFLQWVRDIIDDFTN
ESSQKTTIDKISDVSTIVPYIGPALNIVKQGYEGNFIGALETTGVVLLLE
YIPEITLPVIAALSIAESSTQKEKIIKTIDNFLEKRYEKWIEVYKLVKAK
WLGTVNTQFQKRSYQMYRSLEYQVDAIKKIIDYEYKIYSGPDKEQIADEI
NNLKNKLEEKANKAMININIFMRESSRSFLVNQMINEAKKQLLEFDTQSK
NILMQYIKANSKFIGITELKKLESKINKVFSTPIPFSYSKNLDCWEDIDV
ILKKSTILNLDINNDIISDISGFNSSVITYPDAQLVPGINGKAIHLVNNE
SSEVIVHKAMDIEYNDMFNNFTVSFWLRVPKVSASHLEQYGTNEYSIISS
MKGSGWSVSLKGNNLIWTLKDSAGEVRQITFRDLPDKFNAYLANKWVFIT
ITNDRLSSANLYINGVLMGSAEITGLGAIREDNNITLKLDRCNNNNQYVS
IDKFRIFCKALNPKEIEKLYTSYLSITFLRDFWGNPLRYDTEYYLIPVAS
SSKDVQLKNITDYMYLTNAPSYTNGKLNIYYRRLYNGLKFIIKRYTPNNE
IDSFVKSGDFIKLYVSYNNNEHIVGYPKDGNAFNNLDRILRVGYNAPGIP
LYKKMEAVKLRDLKTYSVQLKLYDDKNASLGLVGTHNGQIGNDPNRDILI
ASNWYFNHLKDKILGCDWYFVPTDEGWTND
Ligand information
Ligand IDGAL
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1
InChIKeyWQZGKKKJIJFFOK-FPRJBGLDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.2C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
OpenEye OEToolkits 1.7.2C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
FormulaC6 H12 O6
Namebeta-D-galactopyranose;
beta-D-galactose;
D-galactose;
galactose
ChEMBLCHEMBL300520
DrugBank
ZINCZINC000002597049
PDB chain5n0b Chain B Residue 4 [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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PDB5n0b The structure of the tetanus toxin reveals pH-mediated domain dynamics.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		D1222 T1270 H1271 Y1290
Binding residue
(residue number reindexed from 1)		D1187 T1235 H1236 Y1255
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) A922 K996
Catalytic site (residue number reindexed from 1) A893 K961
Enzyme Commision number 3.4.24.68: tentoxilysin.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0005515 protein binding
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
GO:0008320 protein transmembrane transporter activity
GO:0046872 metal ion binding
GO:0090729 toxin activity
Biological Process
GO:0006508 proteolysis
GO:0044079 symbiont-mediated perturbation of host neurotransmitter secretion
GO:0071806 protein transmembrane transport
Cellular Component
GO:0005576 extracellular region
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0030666 endocytic vesicle membrane
GO:0030669 clathrin-coated endocytic vesicle membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5n0b, PDBe:5n0b, PDBj:5n0b
PDBsum5n0b
PubMed28645943
UniProtP04958|TETX_CLOTE Tetanus toxin (Gene Name=tetX)

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