Structure of PDB 4cw5 Chain B Binding Site BS01

Receptor Information
>4cw5 Chain B (length=438) Species: 326423 (Bacillus velezensis FZB42) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQKTAGMRLGNEDFKKDYNIQYAYMTGSMYRGIASEQMVIKAAKAGMLGF
FGTGGLSIERIGQAIGTIRSALRQGETFGMNLLHHMMSPDKEVRMIDLYL
KNGIHLIEASAFMGITPALVIYRAKGLSRNHDGSVSVQNKIIAKVSRPEV
AEAFLNPAPAHVLERLVSDNRLTAGEAALAKEIPMADDICVEADTLMPAM
IRLRDRMMEKHGYAKKVRIGAAGGIGTPEAAAAAFLLGAEFIGTGSINQC
TVEAGTSDSVKDLLQEANVQDTSYAPAGDMFEAGARVQVLKKGLFFPARA
NKLFDLYRQYNSLDEIDEKTKTLIEEKYFQRSFEEVYEQLKRDKSPEQIA
KAEQNPKHKMAMVFKWYFSHTTRLALEGKSESKIDYQIHCGPALGAFNQW
VKGTPLENWRNRHVDLIGKQLMEETAGLLAQRLVSITG
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain4cw5 Chain B Residue 1753 [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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PDB4cw5 Evolutionary Origins of the Multienzyme Architecture of Giant Fungal Fatty Acid Synthase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G330 S331 M332 Y333 S413 K447 E495 D497 G537 G538 G559 S560 Q563 H703
Binding residue
(residue number reindexed from 1)		G27 S28 M29 Y30 S110 K144 E192 D194 G223 G224 G245 S246 Q249 H389
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.39: [acyl-carrier-protein] S-malonyltransferase.
Gene Ontology
Molecular Function
GO:0018580 nitronate monooxygenase activity

View graph for
Molecular Function
External links
PDB RCSB:4cw5, PDBe:4cw5, PDBj:4cw5
PDBsum4cw5
PubMed25456814
UniProtA7Z6E3

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