Structure of PDB 8u1i Chain A Binding Site BS01

Receptor Information
>8u1i Chain A (length=402) Species: 1068979 (Amycolatopsis thermoflava N1165) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDTQEWLATVTVEQLENDPYPIFERLRREAPVAWIPAAHAWVASTWEACR
TIADDATNFRGGTSPMHERVLGTDHILGAEGETHQDLRAAVDPPLKPRAF
RPLLEEQVRPTVRRYLEAIRGQGKAELMADYFEPISVRCVGDVIGLTDVD
SDTLRRWFHALARGIANTAMDAEGRFTNPGGFAPADEAGAEIREVLEPLV
AKLSAEPDGSALSHYLHHGRPHGDPRTLEQLLPSLKVIILGGLQEPGHQC
AATFLGLTTRPEQLKRVTEDATLLPRALTEGLRWMSPVFSASSRLPLREI
TMGEATMRPGQTVWLSYGSANRDEAVFDRPDVFDLDRATHPHLAFGTGRH
LCSGSAYAPQVARIALEELFTAFPSIRLDPAHEVPVWGWLFRGPQRLDVL
WD
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 chain8u1i Chain A Residue 501 [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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PDB8u1i Structural insights into the S-lignin O-demethylase SyoA
Resolution1.12 Å
Binding residue
(original residue number in PDB)		L85 H92 R96 L103 G250 E253 Q257 V296 S300 R302 Y325 A352 F353 G354 H358 C360 S361 G362 A366
Binding residue
(residue number reindexed from 1)		L77 H84 R88 L95 G242 E245 Q249 V288 S292 R294 Y317 A344 F345 G346 H350 C352 S353 G354 A358
Annotation score4
External links