Structure of PDB 3k7t Chain B Binding Site BS03

Receptor Information
>3k7t Chain B (length=425) Species: 29320 (Paenarthrobacter nicotinovorans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYDAIVVGGGFSGLKAARDLTNAGKKVLLLEGGERLGGRAYSRESRNVPG
LRVEIGGAYLHRKHHPRLAAELDRYGIPTAAASEFTSFRHRLGPTAVDQA
FPIPGSEAVAVEAATYTLLRDAHRIDLEKGLENQDLEDLDIPLNEYVDKL
DLPPVSRQFLLAWAWNMLGQPADQASALWMLQLVAAHHYSILGVVLSLDE
VFSNGSADLVDAMSQEIPEIRLQTVVTGIDQSGDVVNVTVKDGHAFQAHS
VIVATPMNTWRRIVFTPALPERRRSVIEEGHGGQGLKILIHVRGAEAGIE
CVGDGIFPTLYDYCEVSESERLLVAFTDSGSFDPTDIGAVKDAVLYYLPE
VEVLGIDYHDWIADPLFEGPWVAPRVGQFSRVHKELGEPAGRIHFVGSDV
SLEFPGYIEGALETAECAVNAILHS
Ligand information
Ligand IDGP7
InChIInChI=1S/C36H68NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,34H,3-6,8,10-12,14,16-33,37H2,1-2H3,(H,40,41)/b9-7+,15-13+/t34-/m1/s1
InChIKeyNMIBJXZODRRZEA-NTSPIXPOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCC
CACTVS 3.352CCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC=CCC=CCCC
CACTVS 3.352CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C\C\C=C\CCC
ACDLabs 11.02O=C(OCC(OC(=O)CCCCCCC/C=C/C/C=C/CCC)COP(=O)(OCCN)O)CCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCC=CC/C=C/CCC
FormulaC36 H68 N O8 P
Name(1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(pentadecanoyloxy)methyl]ethyl (12E)-hexadeca-9,12-dienoate;
1-pentadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine
ChEMBL
DrugBank
ZINCZINC000058626948
PDB chain3k7t Chain B Residue 435 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3k7t Crystal Structure Analysis of Free and Substrate-Bound 6-Hydroxy-l-Nicotine Oxidase from Arthrobacter nicotinovorans.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		A100 V111 F159 L160 M180 I191 L192 V195 L196
Binding residue
(residue number reindexed from 1)		A100 V111 F159 L160 M180 I191 L192 V195 L196
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H188 K287
Catalytic site (residue number reindexed from 1) H188 K287
Enzyme Commision number 1.5.3.5: (S)-6-hydroxynicotine oxidase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0018531 (S)-6-hydroxynicotine oxidase activity
Biological Process
GO:0009820 alkaloid metabolic process
GO:0019608 nicotine catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3k7t, PDBe:3k7t, PDBj:3k7t
PDBsum3k7t
PubMed20006620
UniProtQ93NH4|HLNO_PAENI (S)-6-hydroxynicotine oxidase (Gene Name=6-hlno)

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