Structure of PDB 3i6d Chain A Binding Site BS02

Receptor Information
>3i6d Chain A (length=414) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKHVVIIGGGITGLAAAFYMEKEIKEKNLPLELTLVEASPRVGGKIQTVK
KDGYIIERGPDSFLERKKSAPQLVKDLGLEHLLVNNATGQSYVLVNRTLH
PMPKSGKARAAMDFILPASKTKDDQSLGEFFRRRVGDEVVENLIEPLLSG
IYAGDIDKLSLMSTFPQFYQFQTLSTGLQTLVEEIEKQLKLTKVYKGTKV
TKLSHSGSCYSLELDNGVTLDADSVIVTAPHKAAAGMLSELPAISHLKNM
HSTSVANVALGFPEGSVQMEHEGTGFVISRNSDFAITACTWTNKKWPHAA
PEGKTLLRAYVGKAGDESIVDLSDNDIINIVLEDLKKVMNINGEPEMTCV
TRWHESMPQYHVGHKQRIKELREALASAYPGVYMTGASFEGVGIPDCIDQ
GKAAVSDALTYLFS
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 chain3i6d Chain A Residue 471 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3i6d Structural insight into unique properties of protoporphyrinogen oxidase from Bacillus subtilis
Resolution2.9 Å
Binding residue
(original residue number in PDB)
L68 K71 I176 M413
Binding residue
(residue number reindexed from 1)
L64 K67 I151 M357
Annotation score1
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
PDBsum3i6d
PubMed19944166
UniProtP32397|CGOX_BACSU Coproporphyrinogen III oxidase (Gene Name=cgoX)

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