Structure of PDB 5m91 Chain A Binding Site BS01

Receptor Information

>5m91 Chain A (length=443) Species: 1150621 (Sulfurospirillum multivorans DSM 12446) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KEKNAAEIRQQFAMTAGSPIIVNDKLERYAEVRTAFTHPTSFFKPNYKGE
VKPWFLSAYDEKVRQIENGENGPKMKAKNVGEARAGRALEAAGWTLDINY
GNIYPNRFFMLWSGETMTNTQLWAPVGLDRRPPDTTDPVELTNYVKFAAR
MAGADLVGVARLNRNWVYSEAVTIPADVPYEQSLHKEIEKPIVFKDVPLP
IETDDELIIPNTCENVIVAGIAMNREMMQTAPNSMACATTAFCYSRMCMF
DMWLCQFIRYMGYYAIPSCNGVGQSVAFAVEAGLGQASRMGACITPEFGP
NVRLTKVFTNMPLVPDKPIDFGVTEFCETCKKCARECPSKAITEGPRTFE
GRSIHNQSGKLQWQNDYNKCLGYWPESGGYCGVCVAVCPFTKGNIWIHDG
VEWLIDNTRFLNITEVWDGKINTYGLDADHFRDTVSFRKDRVK

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

5m91 Chain A 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	5m91 Cobamide-mediated enzymatic reductive dehalogenation via long-range electron transfer.
Resolution	1.719 Å
Binding residue (original residue number in PDB)	R291 M292 I296 C329 C332 K333 K334 C335 C390 P391 F392
Binding residue (residue number reindexed from 1)	R289 M290 I294 C327 C330 K331 K332 C333 C388 P389 F390
Annotation score	4

External links

PDB	RCSB:5m91, PDBe:5m91, PDBj:5m91
PDBsum	5m91
PubMed	28671181

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