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Receptor Information

>4hc3 Chain A (length=71) Species: 35554 (Geobacter sulfurreducens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ADDIVLKAKNGDTKFPHKAHQKAVPDCKKCHEKGPGKIEGFGKEMAHGKG
CKGCHEEMKKGPTKCGECHKK

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

4hc3 Chain A Residue 72 [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	4hc3 V13 mutants of PpcA
Resolution	1.95 Å
Binding residue (original residue number in PDB)	A1 D2 F15 H17 Q21 V24 C27 C30 H31
Binding residue (residue number reindexed from 1)	A1 D2 F15 H17 Q21 V24 C27 C30 H31
Annotation score	4

Enzyme Commision number

	Molecular Function
GO:0009055	electron transfer activity
GO:0020037	heme binding

PDB	RCSB:4hc3, PDBe:4hc3, PDBj:4hc3
PDBsum	4hc3
PubMed
UniProt	Q8GGK7

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Structure of PDB 4hc3 Chain A Binding Site BS01