Structure of PDB 6i5b Chain B Binding Site BS09

Receptor Information
>6i5b Chain B (length=483) Species: 635013 (Thermincola potens JR) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEYVGDEACKTCHSDVHSAWSETSHGNFIKDVTKDPKALPGNFEGNYPKM
LNFKAEDIQYVLLGKPGALKVQELVGKKGTFGVPADDYPVMWASWDAGKG
EWEIEVEAIGEGTPWLSTCAGCHVTGLTVPTDKNPKAAKAFAGFGITCEQ
CHGPGAKHIKNPQGEKMVISYDAENCGQCHSRGDSVAKTPDGKPFGYPYN
DEGQYVPGKKLADYYTVVSVEGDKEGKLFWPTKHAKNSHHLQYPEWLMTG
HATALETLKGNGHAQDRCLKCHSAEAYLAKEGTTVTMNDAKLGVTCQVCH
ASHDPAATKEAFLRKPKTEICTQCHNAEGGIVAGKEVHHPHKEMNEGKIG
LGFPDSPSVMYKAGVTCVDCHMPKTAGPKASHLMKVVMPKDGKANGMPDS
CSSCHPGASQDYLQNVIDTWQNDIKGRLAKVKAKLDAKKAAANSQAYKEA
LTYYSIVAADGSNGVHNYDLAVKLLTAAEQKLQ
Ligand information
Ligand IDHEC
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;
InChIKeyHXQIYSLZKNYNMH-LJNAALQVSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C
OpenEye OEToolkits 1.5.0CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C
CACTVS 3.341C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
CACTVS 3.341CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
FormulaC34 H34 Fe N4 O4
NameHEME C
ChEMBL
DrugBank
ZINC
PDB chain6i5b Chain B Residue 1008 [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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PDB6i5b How Thermophilic Gram-Positive Organisms Perform Extracellular Electron Transfer: Characterization of the Cell Surface Terminal Reductase OcwA.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H367 H383 N387 M402 C409 C412 H413 V428 M430 Q463 S504 H508
Binding residue
(residue number reindexed from 1)		H325 H341 N345 M360 C367 C370 H371 V386 M388 Q421 S462 H466
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0042279 nitrite reductase (cytochrome, ammonia-forming) activity
GO:0046872 metal ion binding
Cellular Component
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:6i5b, PDBe:6i5b, PDBj:6i5b
PDBsum6i5b
PubMed31431546
UniProtD5XBK3

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