Structure of PDB 6hqs Chain A Binding Site BS01

Receptor Information
>6hqs Chain A (length=401) Species: 385957 (Amycolatopsis sp. ATCC 39116) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPDLAWLDEVTMTQLERNPYEVYERLRAEAPLAFVPVLGSYVASTAEVCR
EVATSPDFEAVITPAGGRTFGHPAIIGVNGDIHADLRSMVEPALQPAEVD
RWIDDLVRPIARRYLERFENDGHAELVAQYCEPVSVRSLGDLLGLQEVDS
DKLREWFAKLNRSSTNAAVDENGEFANPEGFAEGDQAKAEIRAVVDPLID
KWIEHPDDSAISHWLHDGMPPGQTRDREYIYPTIYVYLLGAMQEPGHGMA
STLVGLFSRPEQLEEVVDDPTLIPRAIAEGLRWTSPIWSATARISTKPVT
IAGVDLPAGTPVMLSYGSANHDTGKYEAPSQYDLHRPPLPHLAFGAGNHA
CAGIYFANHVMRIALEELFEAIPNLERDTREGVEFWGWGFRGPTSLHVTW
E
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 chain6hqs 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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PDB6hqs Enabling microbial syringol conversion through structure-guided protein engineering.
Resolution2.17 Å
Binding residue
(original residue number in PDB)		I81 H88 R92 Y242 A246 E249 P250 I292 T296 R298 Y321 A348 F349 G350 A351 H354 A355 C356 A362 M366
Binding residue
(residue number reindexed from 1)		I76 H83 R87 Y237 A241 E244 P245 I287 T291 R293 Y316 A343 F344 G345 A346 H349 A350 C351 A357 M361
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R167 Q248 E249 C356 A357 G358
Catalytic site (residue number reindexed from 1) R162 Q243 E244 C351 A352 G353
Enzyme Commision number 1.14.14.-
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0009056 catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6hqs, PDBe:6hqs, PDBj:6hqs
PDBsum6hqs
PubMed31235604
UniProtP0DPQ7|GCOA_AMYS7 Aromatic O-demethylase, cytochrome P450 subunit (Gene Name=gcoA)

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