Structure of PDB 8u09 Chain A Binding Site BS01

Receptor Information
>8u09 Chain A (length=392) Species: 1068979 (Amycolatopsis thermoflava N1165) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KHTDTQEWLATVTVEQLENDPYPIFERLRREAPVAWIPAAHAWVASTWEA
CRTIADDATNFRGGTSPMHERVLGTDHILGAEGETHQDLRAAVDPPLKPR
AFRPLLEEQVRPTVRRYLEAIRGQGKAELMADYFEPISVRCVGDVIGLTD
VDSDTLRRWFHALARGIANTAMDAEGRFTNPGGFAPADEAGAEIREVLEP
ALSHYLHHGRPHGDPRTLEQLLPSLKVIILGGLQEPGHQCAATFLGLTTR
PEQLKRVTEDATLLPRALTEGLRWMSPVFSASSRLPLREITMGEATMRPG
QTVWLSYGSANRDEAVFDRPDVFDLDRATHPHLAFGTGRHLCSGSAYAPQ
VARIALEELFTAFPSIRLDPAHEVPVWGWLFRGPQRLDVLWD
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 chain8u09 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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PDB8u09 Structural insights into the S-lignin O-demethylase SyoA
Resolution1.98 Å
Binding residue
(original residue number in PDB)		H92 R96 L103 G250 E253 P254 Q257 V296 S300 R302 Y325 A352 F353 G354 H358 C360 S361 G362 A366
Binding residue
(residue number reindexed from 1)		H86 R90 L97 G232 E235 P236 Q239 V278 S282 R284 Y307 A334 F335 G336 H340 C342 S343 G344 A348
Annotation score4
External links