Structure of PDB 5m8y Chain B Binding Site BS01

Receptor Information

>5m8y Chain B (length=419) Species: 1150621 (Sulfurospirillum multivorans DSM 12446) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AAEIRQQFAMTAGSPIIVNDKLERYAEVRTAFTHPTSFFKPNYKGEVKPW
FLSAYDEKVRQIENGENGPKMKAKNVGEARAGRALEAAGWTLDINYGNIY
PNRFFMLWSGETMTNTQLWAPVGLDRRPPDTTDPVELTNYVKFAARMAGA
DLVGVARLNRNWVYSEAVTIPADVPYEQSLHKEIEKPIVFKDVPLPIETD
DELIIPNTCENVIVAGIAMNREMMQTAPNSMACATTAFCYSRMCMFDMWL
CQFIRYMGYYAIPSCNGVGQSVAFAVEAGLGQASRMGACITPEFGPNVRL
TKVFTNMPLVPDKPIDFGVTEFCETCKKCARECPSKAITEGPRTFEGRSI
HNQSGKLQWQNDYNKCLGYWPESGGYCGVCVAVCPFTKNITEVWDGKINT
YGLDADHFRDTVSFRKDRV

Ligand information

InChI=1S/4Fe.4S

LJBDFODJNLIPKO-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385	S1[Fe]S[Fe]1.S2[Fe]S[Fe]2

Formula

Fe4 S4

Name

IRON/SULFUR CLUSTER

ChEMBL

DrugBank

ZINC

PDB chain

5m8y Chain B Residue 501 [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	5m8y Cobamide-mediated enzymatic reductive dehalogenation via long-range electron transfer.
Resolution	1.857 Å
Binding residue (original residue number in PDB)	R291 M292 I296 F328 C329 C332 K333 K334 C335 C390 P391 F392
Binding residue (residue number reindexed from 1)	R285 M286 I290 F322 C323 C326 K327 K328 C329 C384 P385 F386
Annotation score	4

External links

PDB	RCSB:5m8y, PDBe:5m8y, PDBj:5m8y
PDBsum	5m8y
PubMed	28671181

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