Structure of PDB 1oo6 Chain A Binding Site BS02

Receptor Information
>1oo6 Chain A (length=217) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDIISVALKRHSTKAFDASKKLTPEQAEQIKTLLQYSPSSTNSQPWHFIV
ASTEEGKARVAKSAAGNYVFNERKMLDASHVVVFCAKTAMDDVWLKLVVD
QEDADGRFATPEAKAANDKGRKFFADMHRKDLHDDAEWMAKQVYLNVGNF
LLGVAALGLDAVPIEGFDAAILDAEFGLKEKGYTSLVVVPVGHHSVEDFN
ATLPKSRLPQNITLTEV
Ligand information
Ligand IDSN2
InChIInChI=1S/C11H12Cl2N4O5/c12-1-3-15(4-2-13)9-5-7(11(14)18)8(16(19)20)6-10(9)17(21)22/h5-6H,1-4H2,(H2,14,18)
InChIKeyDQMALWRRERBILB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(c(cc(c1N(CCCl)CCCl)[N+](=O)[O-])[N+](=O)[O-])C(=O)N
ACDLabs 10.04[O-][N+](=O)c1c(cc(N(CCCl)CCCl)c(c1)[N+]([O-])=O)C(=O)N
CACTVS 3.341NC(=O)c1cc(N(CCCl)CCCl)c(cc1[N+]([O-])=O)[N+]([O-])=O
FormulaC11 H12 Cl2 N4 O5
Name5-[BIS-2(CHLORO-ETHYL)-AMINO]-2,4-DINTRO-BENZAMIDE
ChEMBLCHEMBL281812
DrugBankDB03228
ZINCZINC000003930679
PDB chain1oo6 Chain A Residue 219 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1oo6 Studies on the Nitroreductase Prodrug-Activating System. Crystal Structures of Complexes with the Inhibitor Dicoumarol and Dinitrobenzamide Prodrugs and of the Enzyme Active Form
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T41 K119 G120 F124
Binding residue
(residue number reindexed from 1)		T41 K119 G120 F124
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K14 K74 E165
Catalytic site (residue number reindexed from 1) K14 K74 E165
Enzyme Commision number 1.-.-.-
1.5.1.34: 6,7-dihydropteridine reductase.
Gene Ontology
Molecular Function
GO:0003955 NAD(P)H dehydrogenase (quinone) activity
GO:0004155 6,7-dihydropteridine reductase activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0046857 oxidoreductase activity, acting on other nitrogenous compounds as donors, with NAD or NADP as acceptor
Biological Process
GO:0046256 2,4,6-trinitrotoluene catabolic process
Cellular Component
GO:0005829 cytosol
GO:0016020 membrane

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Biological Process
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Cellular Component
External links
PDB RCSB:1oo6, PDBe:1oo6, PDBj:1oo6
PDBsum1oo6
PubMed12954054
UniProtP38489|NFSB_ECOLI Oxygen-insensitive NAD(P)H nitroreductase (Gene Name=nfsB)

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