Structure of PDB 6cr0 Chain A Binding Site BS02

Receptor Information
>6cr0 Chain A (length=430) Species: 879274 (Shinella sp. HZN7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IYDAIVVGAGFSGLVAARELSAQGRSVLIIEARHRLGGRTHVVNFLGRPV
EIGGAGVHWCQPHVFAEMQRYGFGFKEAPLADLDKAYMVFADGQKIDVPP
ATFDEEYTTAFEKFCSRSRELFPRPYSPLDNHEVSNLDGVSARDHLESLG
LNELQLASMNAELTLYGGAPTTELSYPSFVKFHALASWDTITFTDSEKRY
HVQGGTNALCQAIFDDCRADSEFGVPVEAVAQTDNGVTVTLADKRVFRAL
TCVLTLPTKVYADVRFEPPLPPEKRAFIEHAEMADGAELYVHVRQNLGNT
FTFCDDPNPFNAVQTYAYDDELGTILKITIGRQSLINLENFDAIAAEIRK
IHGDVEVLEALPYNWAMDEYARTSYPAMRKGWFSRYKDMAKPENRLFFAG
SATADGWHEYIDGAIESGIRVGREIRHFMK
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain6cr0 Chain A Residue 507 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6cr0 Improving the kinetic parameters of nicotine oxidizing enzymes by homologous structure comparison and rational design
Resolution1.548 Å
Binding residue
(original residue number in PDB)		G12 G14 S16 E35 A36D R37 G42 R43 T44 G58 G60 P230 V231 L260 W369 Y374 S378 Y379 G404 S405 Y414 I415 A418
Binding residue
(residue number reindexed from 1)		G8 G10 S12 E31 A32 R33 G38 R39 T40 G54 G56 P226 V227 L256 W365 Y370 S374 Y375 G400 S401 Y410 I411 A414
Annotation score1
Enzymatic activity
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6cr0, PDBe:6cr0, PDBj:6cr0
PDBsum6cr0
PubMed
UniProtA0A075BSX9|HLNO_SHIS7 (S)-6-hydroxynicotine oxidase (Gene Name=nctB)

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