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Structure of PDB 2hre Chain C Binding Site BS01

Receptor Information
>2hre Chain C (length=359) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKPKTGILMLNMGGPETLGDVHDFLLRLFLDRDLMTLPIQNKLAPFIAKR
RTPKIQEQYRRIGGGSPIKIWTSKQGEGMVKLLDELSPNTAPHKYYIGFR
YVHPLTEEAIEEMERDGLERAIAFTQYPQYSCSTTGSSLNAIYRYYNQVG
RKPTMKWSTIDRWPTHHLLIQCFADHILKELDHFPLEKRSEVVILFSAHS
LPMSVVNRGDPYPQEVSATVQKVMERLEYCNPYRLVWQSKVGPMPWLGPQ
TDESIKGLCERGRKNILLVPIAFTSDHIKTLYELDIEYSQVLAKECGVEN
IRRAESLNGNPLFSKALADLVHSHIQSNELCSKQLTLSCPLCVNPVCRET
KSFFTSQQL
Ligand information
Ligand IDPP9
InChIInChI=1S/C34H34N4O4/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/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
InChIKeyFEDYMSUPMFCVOD-UJJXFSCMSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O
OpenEye OEToolkits 1.5.0Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C
ACDLabs 10.04O=C(O)CCc5c2nc(cc4nc(cc1c(c(\C=C)c(n1)cc3nc(c2)C(=C3C)CCC(=O)O)C)C(\C=C)=C4C)c5C
OpenEye OEToolkits 1.5.0Cc1c2\cc\3/nc(\cc/4\c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C
FormulaC34 H34 N4 O4
NamePROTOPORPHYRIN IX
ChEMBLCHEMBL1618319
DrugBank
ZINC
PDB chain2hre Chain C Residue 605 [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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PDB2hre Substrate interactions with human ferrochelatase
Resolution2.5 Å
Binding residue
(original residue number in PDB)		M76 L92 F93 L98 R115 I119 Y123 S130 Y191 S197 T198 H263 P266 W310 A336 F337 H341 I342 K343
Binding residue
(residue number reindexed from 1)		M12 L28 F29 L34 R51 I55 Y59 S66 Y127 S133 T134 H199 P202 W246 A272 F273 H277 I278 K279
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) M76 L92 L98 R164 Y165 H263 D340 K343 E347
Catalytic site (residue number reindexed from 1) M12 L28 L34 R100 Y101 H199 D276 K279 E283
Enzyme Commision number 4.98.1.1: protoporphyrin ferrochelatase.
Gene Ontology
Molecular Function
GO:0004325 ferrochelatase activity
Biological Process
GO:0006783 heme biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2hre, PDBe:2hre, PDBj:2hre
PDBsum2hre
PubMed17261801
UniProtP22830|HEMH_HUMAN Ferrochelatase, mitochondrial (Gene Name=FECH)

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