Structure of PDB 3mkh Chain A Binding Site BS01

Receptor Information
>3mkh Chain A (length=426) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIDFHLSASQKGTYQAARSLARNLLMPARQTYLQHPPNSPLRFQSTQPTY
AAAVSAGILKGQISPAHGGTGGTLIESAILVEECYSVEPSAALTIFATGL
GLTPINLAAGPQHAEFLAPFLSGEGSPLASLVFSEPGGVANALEKGAPGF
QTTARLEGDEWVINGEKMWATNCAGWDFKGCDLACVVCRDATTPLEEGQD
PENKVMIILVTRADLDRNGEGSFEVLRHVATPGHTSVSGPHVRYTNVRVP
TKNVLCPAGQGAKVAFGAFDGSAVLVGAMGVGLMRAAFDAALKFAKEDNR
GGAVPLLERQAFADLLSGVKIQTEAARALTWKAAHAMENGPGDYDARREL
ALAAKVFCSEAAVKACTDVINAVGISAYDLQRPFSDLLNTAVVLPIFDGG
NVGIRRRHLQQLMLKPTYDAWSSTYG
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 chain3mkh Chain A Residue 500 [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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PDB3mkh Identification of a hypothetical protein from Podospora anserina as a nitroalkane oxidase.
Resolution1.995 Å
Binding residue
(original residue number in PDB)		L132 F134 S135 G139 A141 N142 W170 A171 T172 I397 F398 D399 G400 G401 V403 G404
Binding residue
(residue number reindexed from 1)		L131 F133 S134 G138 A140 N141 W169 A170 T171 I396 F397 D398 G399 G400 V402 G403
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D399
Catalytic site (residue number reindexed from 1) D398
Enzyme Commision number 1.7.3.1: nitroalkane oxidase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003995 acyl-CoA dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0050660 flavin adenine dinucleotide binding
GO:0052664 nitroalkane oxidase activity
Biological Process
GO:0033539 fatty acid beta-oxidation using acyl-CoA dehydrogenase
GO:0046359 butyrate catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3mkh, PDBe:3mkh, PDBj:3mkh
PDBsum3mkh
PubMed20481475
UniProtB2AM55|NAO_PODAN Nitroalkane oxidase (Gene Name=Pa_5_6340)

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