Structure of PDB 5m90 Chain B Binding Site BS02

Receptor Information

>5m90 Chain B (length=416) Species: 1150621 (Sulfurospirillum multivorans DSM 12446) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

IRQQFAMTAGSPIIVNDKLERYAEVRTAFTHPTSFFKPNYKGEVKPWFLS
AYDEKVRQIENGENGPKMKAKNVGEARAGRALEAAGWTLDINYGNIYPNR
FFMLWSGETMTNTQLWAPVGLDRRPPDTTDPVELTNYVKFAARMAGADLV
GVARLNRNWVYSEAVTIPADVPYEQSLHKEIEKPIVFKDVPLPIETDDEL
IIPNTCENVIVAGIAMNREMMQTAPNSMACATTAFCYSRMCMFDMWLCQF
IRYMGYYAIPSCNGVGQSVAFAVEAGLGQASRMGACITPEFGPNVRLTKV
FTNMPLVPDKPIDFGVTEFCETCKKCARECPSKAITEGPRTFEGRSIHNQ
SGKLQWQNDYNKCLGYWPESGGYCGVCVAVCPFTKNITEVWDGKINTYGL
DADHFRDTVSFRKDRV

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

5m90 Chain B Residue 502 [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	5m90 Cobamide-mediated enzymatic reductive dehalogenation via long-range electron transfer.
Resolution	1.599 Å
Binding residue (original residue number in PDB)	C339 P340 I344 C372 C383 G384 C386
Binding residue (residue number reindexed from 1)	C330 P331 I335 C363 C374 G375 C377
Annotation score	4

External links

PDB	RCSB:5m90, PDBe:5m90, PDBj:5m90
PDBsum	5m90
PubMed	28671181

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