Structure of PDB 3p19 Chain D Binding Site BS01

Receptor Information
>3p19 Chain D (length=238) Species: 672 (Vibrio vulnificus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKLVVITGASSGIGEAIARRFSEEGHPLLLLARRVERLKALNLPNTLCAQ
VDVTDKYTFDTAITRAEKIYGPADAIVNNAGMMLLGQIDTQEANEWQRMF
DVNVLGLLNGMQAVLAPMKARNCGTIINISSIAGKKTFPDHAAYCGTKFA
VHAISENVREEVAASNVRVMTIAPSAVKTELLSHTTSQQIKDGYDAWRVD
MGGVLAADDVARAVLFAYQQPQNVCIREIALAPTKQQP
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain3p19 Chain D Residue 2001 [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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PDB3p19 Structure of a NADPH-dependent blue fluorescent protein revealed the unique role of Gly176 on the fluorescence enhancement.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		G9 S11 S12 G13 I14 R34 R35 D53 V54 N80 A81 G82 I130 S132 Y145 K149 P175 A177 V178 T180 E181 L182
Binding residue
(residue number reindexed from 1)		G8 S10 S11 G12 I13 R33 R34 D52 V53 N79 A80 G81 I129 S131 Y144 K148 P174 A176 V177 T179 E180 L181
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S132 Y145 K149
Catalytic site (residue number reindexed from 1) S131 Y144 K148
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:3p19, PDBe:3p19, PDBj:3p19
PDBsum3p19
PubMed21397029
UniProtQ9F172

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