Structure of PDB 5vjs Chain A Binding Site BS01

Receptor Information
>5vjs Chain A (length=196) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSPELRQEHQQLAQEFQQLLQEIQQLGRELLKGELQGIKQLREASEKARN
PEKKSVLQKILEDEEKHIELLETLQQTGQEAQQLLQELQQTGQELWQLGG
SGGPELRQKHQQLAQKIQQLLQKHQQLGAKILEDEEKHIELLETILGGSG
GDELRELLKGELQGIKQYRELQQLGQKAQQLVQKLQQTGQKLWQLG
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 chain5vjs Chain A Residue 201 [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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PDB5vjs De novo protein design of photochemical reaction centers.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R6 H9 Q10 L85 G92 W96 H110 Q111 A114 L185 Q186 G189 W193
Binding residue
(residue number reindexed from 1)		R6 H9 Q10 L85 G92 W96 H110 Q111 A114 L185 Q186 G189 W193
Annotation score4
External links