Structure of PDB 8qbq Chain A Binding Site BS01

Receptor Information

>8qbq Chain A (length=627) Species: 211586 (Shewanella oneidensis MR-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GSIQTLNLDITKVSYENGAPMVTVFATNEADMPVIGLANLEIKKALQLIP
EGATGPGNSANWQGLGSSKSYVDNKNGSYTFKFDAFDSNKVFNAQLTQRF
NVVSAAGKLADGTTVPVAEMVEDFDGQGNAPQYTKNIVSHEVCASCHVEG
EKIYHQATEVETCISCHTQEFADGRGKPHVAFSHLIHNVHNANKAWGKDN
KIPTVAQNIVQDNCQVCHVESDMLTEAKNWSRIPTMEVCSSCHVDIDFAA
GKGHSQQLDNSNCIACHNSDWTAELHTAKTTATKNLINQYGIETTSTINT
ETKAATISVQVVDANGTAVDLKTILPKVQRLEIITNVGPNNATLGYSGKD
SIFAIKNGALDPKATINDAGKLVYTTTKDLKLGQNGKDSDTAFSFVGWSM
CSSEGKFVDCADPAFDGVDVTKYTGMKADLAFATLSGKAPSTRHVDSVNM
TACANCHTAEFEIHKGKQHAGFVMTEQLSHTQDANGKAIVGLDACVTCHT
PDGTYSFANRGALELKLHKKHVEDAYGLIGGNCASCHSDFNLESFKKKGA
LNTAAAADKTGLYSTPITATCTTCHTVGSQYMVHTKETLESFGAVVDGTK
DDATSAAQSETCFYCHTPTVADHTKVK

Ligand information

Ligand ID

InChI

InChI=1S/Ca/q+2

InChIKey

BHPQYMZQTOCNFJ-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	[Ca++]
ACDLabs 10.04 OpenEye OEToolkits 1.5.0	[Ca+2]

Formula

Name

CALCIUM ION

PDB chain

8qbq Chain A Residue 715 [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	8qbq Genetic Code Expansion in Shewanella oneidensis MR-1 Allows Site-Specific Incorporation of Bioorthogonal Functional Groups into a c -Type Cytochrome.
Resolution	1.81 Å
Binding residue (original residue number in PDB)	D52 I53 E165
Binding residue (residue number reindexed from 1)	D9 I10 E122
Annotation score	4

External links

PDB	RCSB:8qbq, PDBe:8qbq, PDBj:8qbq
PDBsum	8qbq
PubMed	39158169
UniProt	Q8EG34

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