Structure of PDB 7ctc Chain D Binding Site BS02

Receptor Information
>7ctc Chain D (length=359) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKPKTGILMLNMGGPETLGDVHDFLLRLFLDRDLMTLPIQNKLAPFIAKR
LTPKIQEQYRRIGGGSPIKIWTSKQGEGMVKLLDELSPNTAPHKYYIGFR
YVHPLTEEAIEEMERDGLERAIAFTQYPQYSCSTTGSSLNAIYRYYNQVG
RKPTMKWSTIDRWPTHHLLIQCFADHILKELDHFPLEKRSEVVILFSAHS
LPMSVVNRGDPYPQEVSATVQKVMERLEYCNPYRLVWQSKVGPMPWLGPQ
TDESIKGLCERGRKNILLVPIAFTSDHIETLYELDIEYSQVLAKECGVEN
IRRAESLNGNPLFSKALADLVHSHIQSNELCSKQLTLSCPLCVNPVCRET
KSFFTSQQL
Ligand information
Ligand IDGFO
InChIInChI=1S/C25H24N6O/c1-25(2,3)18-11-8-17(9-12-18)23-29-24-27-19(14-22(32)31(24)30-23)15-26-21-13-10-16-6-4-5-7-20(16)28-21/h4-13H,14-15H2,1-3H3,(H,26,28)
InChIKeyTZHVTFCKNRQYBM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)c2nc3n(n2)C(=O)CC(=N3)CNc4ccc5ccccc5n4
CACTVS 3.385CC(C)(C)c1ccc(cc1)c2nn3C(=O)CC(=Nc3n2)CNc4ccc5ccccc5n4
FormulaC25 H24 N6 O
Name2-(4-tert-butylphenyl)-5-[(quinolin-2-ylamino)methyl]-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
ChEMBL
DrugBank
ZINC
PDB chain7ctc Chain D Residue 1502 [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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PDB7ctc FECH - inhibitor complex 1
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L98 M99 Y191 S197 T198 H263 P266 Y276 V305 W310 A336
Binding residue
(residue number reindexed from 1)		L34 M35 Y127 S133 T134 H199 P202 Y212 V241 W246 A272
Annotation score1
Enzymatic activity
Enzyme Commision number 4.98.1.1: protoporphyrin ferrochelatase.
Gene Ontology
Molecular Function
GO:0004325 ferrochelatase activity
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0008198 ferrous iron binding
GO:0016829 lyase activity
GO:0020037 heme binding
GO:0030350 iron-responsive element binding
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0046906 tetrapyrrole binding
GO:0051537 2 iron, 2 sulfur cluster binding
Biological Process
GO:0006091 generation of precursor metabolites and energy
GO:0006779 porphyrin-containing compound biosynthetic process
GO:0006783 heme biosynthetic process
GO:0006784 heme A biosynthetic process
GO:0006785 heme B biosynthetic process
GO:0008203 cholesterol metabolic process
GO:0009410 response to xenobiotic stimulus
GO:0009416 response to light stimulus
GO:0009589 detection of UV
GO:0010038 response to metal ion
GO:0010288 response to lead ion
GO:0017085 response to insecticide
GO:0030218 erythrocyte differentiation
GO:0034379 very-low-density lipoprotein particle assembly
GO:0045471 response to ethanol
GO:0046501 protoporphyrinogen IX metabolic process
GO:0046685 response to arsenic-containing substance
GO:0046984 regulation of hemoglobin biosynthetic process
GO:0048034 heme O biosynthetic process
GO:0051597 response to methylmercury
GO:0060586 multicellular organismal-level iron ion homeostasis
GO:0070541 response to platinum ion
GO:0071549 cellular response to dexamethasone stimulus
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0005759 mitochondrial matrix

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7ctc, PDBe:7ctc, PDBj:7ctc
PDBsum7ctc
PubMed
UniProtP22830|HEMH_HUMAN Ferrochelatase, mitochondrial (Gene Name=FECH)

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