Structure of PDB 1ffu Chain F Binding Site BS01

Receptor Information
>1ffu Chain F (length=287) Species: 47421 (Hydrogenophaga pseudoflava) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIPPRFEYHAPKSVGEAVALLGQLGSDAKLLAGGHSLLPMMKLRFAQPEH
LIDINRIPELRGIREEGSTVVIGAMTVENDLISSPIVQARLPLLAEAAKL
IADPQVRNRGTIGGDIAHGDPGNDHPALSIAVEAHFVLEGPNGRRTVPAD
GFFLGTYMTLLEENEVMVEIRVPAFAAGTGWAYEKLKRKTGDWATAGCAV
VMRKSGGTVSHIRIALTNVAPTALRAEAAEAALLGKAFTKEAVQAAADAA
IAICEPAEDLRGDADYKTAMAGQMVKRALNAAWARCA
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 chain1ffu Chain F Residue 1931 [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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PDB1ffu The effect of intracellular molybdenum in Hydrogenophaga pseudoflava on the crystallographic structure of the seleno-molybdo-iron-sulfur flavoenzyme carbon monoxide dehydrogenase.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		K29 L30 A32 G33 G34 H35 S36 I101 A102 G110 T111 G114 D115 A117 N123 D124 L161 V166 M167 K185 G191 W193
Binding residue
(residue number reindexed from 1)		K29 L30 A32 G33 G34 H35 S36 I101 A102 G110 T111 G114 D115 A117 N123 D124 L161 V166 M167 K185 G191 W193
Annotation score1
Enzymatic activity
Enzyme Commision number 1.2.5.3: aerobic carbon monoxide dehydrogenase.
Gene Ontology
Molecular Function
GO:0008805 carbon-monoxide oxygenase activity
GO:0016491 oxidoreductase activity
GO:0043885 anaerobic carbon-monoxide dehydrogenase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:1ffu, PDBe:1ffu, PDBj:1ffu
PDBsum1ffu
PubMed10966817
UniProtP19914|DCMM_HYDPS Carbon monoxide dehydrogenase medium chain (Gene Name=cutM)

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