Structure of PDB 3i6d Chain A Binding Site BS02
Receptor Information
>3i6d Chain A (length=414) Species:
1423
(Bacillus subtilis) [
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KKHVVIIGGGITGLAAAFYMEKEIKEKNLPLELTLVEASPRVGGKIQTVK
KDGYIIERGPDSFLERKKSAPQLVKDLGLEHLLVNNATGQSYVLVNRTLH
PMPKSGKARAAMDFILPASKTKDDQSLGEFFRRRVGDEVVENLIEPLLSG
IYAGDIDKLSLMSTFPQFYQFQTLSTGLQTLVEEIEKQLKLTKVYKGTKV
TKLSHSGSCYSLELDNGVTLDADSVIVTAPHKAAAGMLSELPAISHLKNM
HSTSVANVALGFPEGSVQMEHEGTGFVISRNSDFAITACTWTNKKWPHAA
PEGKTLLRAYVGKAGDESIVDLSDNDIINIVLEDLKKVMNINGEPEMTCV
TRWHESMPQYHVGHKQRIKELREALASAYPGVYMTGASFEGVGIPDCIDQ
GKAAVSDALTYLFS
Ligand information
Ligand ID
ACJ
InChI
InChI=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)
InChIKey
NUFNQYOELLVIPL-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.341
OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O
OpenEye OEToolkits 1.5.0
c1cc(c(cc1C(F)(F)F)Cl)Oc2ccc(c(c2)C(=O)O)[N+](=O)[O-]
ACDLabs 10.04
Clc2cc(ccc2Oc1cc(C(=O)O)c([N+]([O-])=O)cc1)C(F)(F)F
Formula
C14 H7 Cl F3 N O5
Name
5-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-2-NITROBENZOIC ACID
ChEMBL
CHEMBL222440
DrugBank
DB07338
ZINC
ZINC000002032367
PDB chain
3i6d Chain A Residue 471 [
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Receptor-Ligand Complex Structure
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PDB
3i6d
Structural insight into unique properties of protoporphyrinogen oxidase from Bacillus subtilis
Resolution
2.9 Å
Binding residue
(original residue number in PDB)
L68 K71 I176 M413
Binding residue
(residue number reindexed from 1)
L64 K67 I151 M357
Annotation score
1
Enzymatic activity
Enzyme Commision number
1.3.3.15
: coproporphyrinogen III oxidase (coproporphyrin-forming).
Gene Ontology
Molecular Function
GO:0004729
oxygen-dependent protoporphyrinogen oxidase activity
GO:0016491
oxidoreductase activity
Biological Process
GO:0006779
porphyrin-containing compound biosynthetic process
GO:0006783
heme biosynthetic process
Cellular Component
GO:0005737
cytoplasm
GO:0005886
plasma membrane
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:3i6d
,
PDBe:3i6d
,
PDBj:3i6d
PDBsum
3i6d
PubMed
19944166
UniProt
P32397
|CGOX_BACSU Coproporphyrinogen III oxidase (Gene Name=cgoX)
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