Structure of PDB 4z40 Chain D Binding Site BS01

Receptor Information
>4z40 Chain D (length=652) Species: 269799 (Geobacter metallireducens GS-15) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRYAETGYVLEVDLTKGSIERVATDPRDTELYLGGLGTNAKILWDRVPPE
VEPFSPENLLIFAAGLLCGTPATGCNRTIVSTVSPQTKLMAFSMMGGFWA
PELKYAGYDKIIFRGKSPELVYLYINNDKVEIRDASHLKGKGAIETAEII
KKELNEPRAQVAAIGKAGENRVFYASIEQGRSSASRGGIGAVMGDKGLKA
VVVRGTKDLCVAKPEEYIGLCNEVLDYIKHREENPIPDVMPILAGLGSPQ
EMKVHDEKWHTENFNWGNARTRRKDFWTDEVSHAWEKTMDKARTRLISCY
NCPMKCGATISMEGLPTYMMKCFTKLTYTMAAYSDLDFGLRIAQKATEYG
LDGFSAPQVMAFAFELLEKGILKDSDFPGLPEGNEERFFYLLDKIVNRDG
IGDILANGTYWAAQEIGNGAEDYAHNNIKKHEQLPLKLSMLNPIYYLMYC
TGEKINITQIEGQFPQAPYPKLEQREAFVEDWIQVPDEKFKKIFLEWEPR
GEKSMPNFPTVDMCCDIVDWQEMMHYIDDALGQCAGLSSFPLKPPYHIHN
YPKFIAAGAGIEMDTEKLKKAAKRYRTLVRAFNIRRGMRRVDEQPPANHW
KNRFPELEKELLDSYYKLKGWNDDGIPTKETLDDLGLGYVGDEFIKRGIL
SA
Ligand information
Ligand IDSF4
InChIInChI=1S/4Fe.4S
InChIKeyLJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
FormulaFe4 S4
NameIRON/SULFUR CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain4z40 Chain D Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4z40 Structural basis of enzymatic benzene ring reduction.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		R77 R181 S248 C299 C302 M304 C306 C534
Binding residue
(residue number reindexed from 1)		R77 R181 S248 C299 C302 M304 C306 C534
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0016625 oxidoreductase activity, acting on the aldehyde or oxo group of donors, iron-sulfur protein as acceptor
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:4z40, PDBe:4z40, PDBj:4z40
PDBsum4z40
PubMed26120796
UniProtQ39TV8

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