Structure of PDB 5maa Chain A Binding Site BS02

Receptor Information

>5maa Chain A (length=444) Species: 1150621 (Sulfurospirillum multivorans DSM 12446) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AEKEKNAAEIRQQFAMTAGSPIIVNDKLERYAEVRTAFTHPTSFFKPNYK
GEVKPWFLSAYDEKVRQIENGENGPKMKAKNVGEARAGRALEAAGWTLDI
NYGNIYPNRFFMLWSGETMTNTQLWAPVGLDRRPPDTTDPVELTNYVKFA
ARMAGADLVGVARLNRNWVYSEAVTIPADVPYEQSLHKEIEKPIVFKDVP
LPIETDDELIIPNTCENVIVAGIAMNREMMQTAPNSMACATTAFCYSRMC
MFDMWLCQFIRYMGYYAIPSCNGVGQSVAFAVEAGLGQASRMGACITPEF
GPNVRLTKVFTNMPLVPDKPIDFGVTEFCETCKKCARECPSKAITEGPRT
FEGRSIHNQSGKLQWQNDYNKCLGYWPESGGYCGVCVAVCPFTKGNIWIH
DGVEWLIDNTRFNITEVWDGKINTYGLDADHFRDTVSFRKDRVK

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

5maa Chain A 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	5maa Cobamide-mediated enzymatic reductive dehalogenation via long-range electron transfer.
Resolution	1.686 Å
Binding residue (original residue number in PDB)	C339 P340 S341 I344 C372 C383 G384 C386
Binding residue (residue number reindexed from 1)	C339 P340 S341 I344 C372 C383 G384 C386
Annotation score	4

External links

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

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