Structure of PDB 4ivm Chain B Binding Site BS01

Receptor Information
>4ivm Chain B (length=464) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRTVVVLGGGISGLAASYHLSRAPCPPKVVLVESSERLGGWIRSVRGPNG
AIFELGPGGIRPAGALGARTLLLVSELGLDSEVLPVRGDHPAAQNRFLYV
GGALHALPTGLRPSPPFSKPLFWAGLRELTKPRGKEPDETVHSFAQRRLG
PEVASLAMDSLCRGVFAGNSRELSIRSCFPSLFQAEQTHRSILLGLLLGQ
PDSALIRQALAERWSQWSLRGGLEMLPQALETHLTSRGVSVLRGQPVCGL
SLQAEGRWKVSLRDSSLEADHVISAIPASVLSELLPAEAAPLARALSAIT
AVSVAVVNLQYQGAHLPVQGFGHLVPSSEDPGVLGIVYDSVAFPEQDGSP
PGLRVTVMLGGSWLQTLEASGCVLSQELFQQRAQEAAATQLGLKEMPSHC
LVHLHKNCIPQYTLGHWQKLESARQFLTAHRLPLTLAGASYEGVAVNDCI
ESGRQAAVSVLGTE
Ligand information
Ligand IDACJ
InChIInChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)
InChIKeyNUFNQYOELLVIPL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(F)(F)F)Cl)Oc2ccc(c(c2)C(=O)O)[N+](=O)[O-]
ACDLabs 10.04Clc2cc(ccc2Oc1cc(C(=O)O)c([N+]([O-])=O)cc1)C(F)(F)F
FormulaC14 H7 Cl F3 N O5
Name5-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-2-NITROBENZOIC ACID
ChEMBLCHEMBL222440
DrugBankDB07338
ZINCZINC000002032367
PDB chain4ivm 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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PDB4ivm Quantitative structural insight into human variegate porphyria disease.
Resolution2.769 Å
Binding residue
(original residue number in PDB)		R97 R168 G169 A172 F331 G332 H333 L334 L344 G345 V347 M368 I419
Binding residue
(residue number reindexed from 1)		R96 R163 G164 A167 F321 G322 H323 L324 L334 G335 V337 M358 I409
Annotation score1
Binding affinityBindingDB: Ki=1710nM
Enzymatic activity
Enzyme Commision number 1.3.3.4: protoporphyrinogen oxidase.
Gene Ontology
Molecular Function
GO:0004729 oxygen-dependent protoporphyrinogen oxidase activity
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0006779 porphyrin-containing compound biosynthetic process
GO:0006782 protoporphyrinogen IX biosynthetic process
GO:0006783 heme biosynthetic process
GO:0006784 heme A biosynthetic process
GO:0006785 heme B biosynthetic process
GO:0048034 heme O biosynthetic process
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0005758 mitochondrial intermembrane space
GO:0031966 mitochondrial membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ivm, PDBe:4ivm, PDBj:4ivm
PDBsum4ivm
PubMed23467411
UniProtP50336|PPOX_HUMAN Protoporphyrinogen oxidase (Gene Name=PPOX)

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