Structure of PDB 4gt2 Chain B Binding Site BS01

Receptor Information
>4gt2 Chain B (length=369) Species: 100226 (Streptomyces coelicolor A3(2)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATPLTSLGSERAMFHGKHQPGITTPMQARGHLVAFDLAAGAGRKEAAALL
RRWSDTARRLMAGEPAGSRDTDVARDAGPSSLTVTFGFGHSFFGRTGLEE
QRPVALDPLPDFSSDHLDKNRSNGDLWVQIGADDALVAFHALRAIQRDAG
AAARVRWQMNGFNRSPGATAHPMTARNLMGQVDGTRNPKPGEADFDRRIF
VPEPAWMANGSYVVVRRIRMLLDDWEELSLKAQEDVIGRRKSDGAPLSGG
SGATESTEMDLEKTDGSGELVVPINAHARITRPDQNGGAAMVRRPFSYHD
GFDADGVPDAGLLFVCWQADPLRGFVPVQRKLDRGDALSQFIRHEASGLF
AVPGGAAEGEYVGQRLLEG
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 chain4gt2 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gt2 DyP-type peroxidases from Stretptomyces and Thermobifida can modify organosolv lignin.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q249 V250 G252 T253 R254 I294 H353 T357 R358 R369 F390 F401 V404 Q405 L408 L414
Binding residue
(residue number reindexed from 1)		Q181 V182 G184 T185 R186 I218 H277 T281 R282 R293 F314 F325 V328 Q329 L332 L338
Annotation score4
Enzymatic activity
Enzyme Commision number 1.11.1.-
4.98.1.1: protoporphyrin ferrochelatase.
Gene Ontology
Molecular Function
GO:0004325 ferrochelatase activity
GO:0004601 peroxidase activity
GO:0016829 lyase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0033212 iron import into cell
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4gt2, PDBe:4gt2, PDBj:4gt2
PDBsum4gt2
PubMed
UniProtQ9ZBW9

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