Structure of PDB 6i5b Chain B Binding Site BS10

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 1009 [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)		V401 M402 A405 V407 D411 C443 C446 H447 I459
Binding residue
(residue number reindexed from 1)		V359 M360 A363 V365 D369 C401 C404 H405 I417
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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