Structure of PDB 3th0 Chain A Binding Site BS02

Receptor Information

>3th0 Chain A (length=552) Species: 10754 (Lederbergvirus P22) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

YSIEADKKFKYSVKLSDYPTLQDAASAAVDGLLIDRDYNFYGGETVDFGG
KVLTIECKAKFIGDGNLIFTKLGKGSRIAGVFMESTTTPWVIKPWTDDNQ
WLTDAAAVVATLKQSKTDGYQPTVSDYVKFPGIETLLPPNAKGQNITSTL
EIRECIGVEVHRASGLMAGFLFRGCHFCKMVDANNPSGGKDGIITFENLS
GDWGKGNYVIGGRTSYGSVSSAQFLRNNGGFERDGGVIGFTSYRAGESGV
KTWQGTVGSTTSRNYNLQFRDSVVIYPVWDGFDLGADTDMNPELDRPGDY
PITQYPLHQLPLNHLIDNLLVRGALGVGFGMDGKGMYVSNITVEDCAGSG
AYLLTHESVFTNIAIIDTNTKDFQANQIYISGACRVNGLRLIGIRSGQSL
TIDAPNSTVSGITGMVDPSRINVANLAEEGLGNIRANSFGYDSAAIKLRI
HKLSKTLDSGALYSHINGGAGSGSAYTQLTAISGSTPDAVSLKVNHKDCR
GAEIPFVPDIASDDFIKDSSCFLPYWENNSTSLKALVKKPNGELVRLTLA
TL

Ligand information

Ligand ID

MAN

InChI

InChI=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

InChIKey

WQZGKKKJIJFFOK-PQMKYFCFSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.341	OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341	OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O
ACDLabs 10.04	OC1C(O)C(OC(O)C1O)CO

Formula

C6 H12 O6

Name

alpha-D-mannopyranose;
alpha-D-mannose;
D-mannose;
mannose

PDB chain

3th0 Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3th0 An essential serotype recognition pocket on phage P22 tailspike protein forces Salmonella enterica serovar Paratyphi A O-antigen fragments to bind as nonsolution conformers.
Resolution	1.75 Å
Binding residue (original residue number in PDB)	K363 Q366
Binding residue (residue number reindexed from 1)	K251 Q254
Annotation score	4
Binding affinity	PDBbind-CN: -logKd/Ki=4.12,Kd=75.8uM

Enzymatic activity

Enzyme Commision number

3.2.1.-

External links

PDB	RCSB:3th0, PDBe:3th0, PDBj:3th0
PDBsum	3th0
PubMed	23292517
UniProt	P12528\|FIBER_BPP22 Tail spike protein (Gene Name=9)

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