Structure of PDB 5n0c Chain A Binding Site BS01

Receptor Information
>5n0c Chain A (length=1293) 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
NIESKDLKSEYKGQNMRVNTNAFRNVDGSGLVSKLIGLCKKIIPPGGELC
IKIKNEDLTFIAEKNSFSEEPFQDEIVSYNTKNKPLNFNYSLDKIIVDYN
LQSKITLPNDRTTPVTKGIPYAPEYKSNAASTIEIHNIDDNTIYQYLYAQ
KSPTTLQRITMTNSVDDALINSTKIYSYFPSVISKVNQGAQGILFLQWVR
DIIDDFTNESSQKTTIDKISDVSTIVPYIGPALNIVKQGYEGNFIGALET
TGVVLLLEYIPEITLPVIAALSIAESSTQKEKIIKTIDNFLEKRYEKWIE
VYKLVKAKWLGTVNTQFQKRSYQMYRSLEYQVDAIKKIIDYEYKIYSGPD
KEQIADEINNLKNKLEEKANKAMININIFMRESSRSFLVNQMINEAKKQL
LEFDTQSKNILMQYIKANSKFIGITELKKLESKINKVFSTPIPFSYSKNL
DCWVDNEEDIDVILKKSTILNLDINNDIISDISGFNSSVITYPDAQLVPG
INGKAIHLVNNESSEVIVHKAMDIEYNDMFNNFTVSFWLRVPKVSASHLE
QYGTNEYSIISSMKIGSGWSVSLKGNNLIWTLKDSAGEVRQITFRDLPDK
FNAYLANKWVFITITNDRLSSANLYINGVLMGSAEITGLGAIREDNNITL
KLDRCNNNNQYVSIDKFRIFCKALNPKEIEKLYTSYLSITFLRDFWGNPL
RYDTEYYLIPVASSSKDVQLKNITDYMYLTNAPSYTNGKLNIYYRRLYNG
LKFIIKRYTPNNEIDSFVKSGDFIKLYVSYNNNEHIVGYPKDGNAFNNLD
RILRVGYNAPGIPLYKKMEAVKLRDLKTYSVQLKLYDDKNASLGLVGTHN
GQIGNDPNRDILIASNWYFNHLKDKILGCDWYFVPTDEGWTND
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 chain5n0c Chain C 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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PDB5n0c 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)		D1200 T1248 H1249 Y1268
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) A922 K996
Catalytic site (residue number reindexed from 1) A905 K974
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:5n0c, PDBe:5n0c, PDBj:5n0c
PDBsum5n0c
PubMed28645943
UniProtP04958|TETX_CLOTE Tetanus toxin (Gene Name=tetX)

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