Structure of PDB 8c3w Chain A Binding Site BS01

Receptor Information
>8c3w Chain A (length=211) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSLDQAILILVVAAKLGTTVEEAVKRALWLKTKLGVSLDQALRILSAAAN
TGTTVEEAVKRALKLKTKLGVSLEAALAILSAAAQLGTTVEEAVKRALKL
KTKLGVDLETAALALLTAAKLGTTVEEAVKRALKLKTKLGVSLIEALHIL
LTAAVLGTTVEEAVYRALKLKTKLGVSLLQAAAILILAARLGTTVEEAVK
RALKLKTKLGG
Ligand information
Ligand IDHEM
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,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain8c3w Chain A Residue 302 [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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PDB8c3w Design of Heme Enzymes with a Tunable Substrate Binding Pocket Adjacent to an Open Metal Coordination Site.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		D4 L8 K15 R43 S46 N50 E109 L113 I144 H148 L151 L179 Q180 A183 R190
Binding residue
(residue number reindexed from 1)		D4 L8 K15 R43 S46 N50 E109 L113 I144 H148 L151 L179 Q180 A183 R190
Annotation score4
External links