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Receptor Information

>6i5b Chain A (length=484) Species: 635013 (Thermincola potens JR) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NTEYVGDEACKTCHSDVHSAWSETSHGNFIKDVTKDPKALPGNFEGNYPK
MLNFKAEDIQYVLLGKPGALKVQELVGKKGTFGVPADDYPVMWASWDAGK
GEWEIEVEAIGEGTPWLSTCAGCHVTGLTVPTDKNPKAAKAFAGFGITCE
QCHGPGAKHIKNPQGEKMVISYDAENCGQCHSRGDSVAKTPDGKPFGYPY
NDEGQYVPGKKLADYYTVVSVEGDKEGKLFWPTKHAKNSHHLQYPEWLMT
GHATALETLKGNGHAQDRCLKCHSAEAYLAKEGTTVTMNDAKLGVTCQVC
HASHDPAATKEAFLRKPKTEICTQCHNAEGGIVAGKEVHHPHKEMNEGKI
GLGFPDSPSVMYKAGVTCVDCHMPKTAGPKASHLMKVVMPKDGKANGMPD
SCSSCHPGASQDYLQNVIDTWQNDIKGRLAKVKAKLDAKKAAANSQAYKE
ALTYYSIVAADGSNGVHNYDLAVKLLTAAEQKLQ

Ligand ID

HEC

InChI

InChI=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-;

InChIKey

HXQIYSLZKNYNMH-LJNAALQVSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=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 1.5.0	CC=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 3.341	C\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 3.341	CC=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

Formula

C34 H34 Fe N4 O4

Name

HEME C

ChEMBL

DrugBank

ZINC

PDB chain

6i5b Chain A Residue 605 [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	6i5b How Thermophilic Gram-Positive Organisms Perform Extracellular Electron Transfer: Characterization of the Cell Surface Terminal Reductase OcwA.
Resolution	2.2 Å
Binding residue (original residue number in PDB)	L111 V113 E115 C161 C164 H165 C221 H222 G238 H282 K421
Binding residue (residue number reindexed from 1)	L70 V72 E74 C120 C123 H124 C180 H181 G197 H241 K380
Annotation score	1

Enzyme Commision number

	Molecular Function
GO:0042279	nitrite reductase (cytochrome, ammonia-forming) activity
GO:0046872	metal ion binding

	Cellular Component
GO:0042597	periplasmic space

PDB	RCSB:6i5b, PDBe:6i5b, PDBj:6i5b
PDBsum	6i5b
PubMed	31431546
UniProt	D5XBK3

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Structure of PDB 6i5b Chain A Binding Site BS03