Structure of PDB 3uce Chain A Binding Site BS01

Receptor Information
>3uce Chain A (length=219) Species: 196600 (Vibrio vulnificus YJ016) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKTVYVVLGGTSGIGAELAKQLESEHTIVHVASRQTGLDISDEKSVYHYF
ETIGAFDHLIVTAGSYAPAGKVVDVEVTQAKYAFDTKFWGAVLAAKHGAR
YLKQGGSITLTSGMLSRKVVANTYVKAAINAAIEATTKVLAKELAPIRVN
AISPGLTKTEAYKGMNADDRDAMYQRTQSHLPVGKVGEASDIAMAYLFAI
QNSYMTGTVIDVDGGALLG
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 chain3uce 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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PDB3uce Structural and biochemical characterization of an atypical short-chain dehydrogenase/reductase reveals an unusual cofactor preference.
Resolution1.798 Å
Binding residue
(original residue number in PDB)		G13 S16 G17 I18 S37 R38 Q39 L42 D43 I44 T66 A67 S69 T90 K91 T115 L160 T161 T163 A165 Y166
Binding residue
(residue number reindexed from 1)		G9 S12 G13 I14 S33 R34 Q35 L38 D39 I40 T62 A63 S65 T86 K87 T111 L156 T157 T159 A161 Y162
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) T127 N134
Catalytic site (residue number reindexed from 1) T123 N130
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding

View graph for
Molecular Function
External links
PDB RCSB:3uce, PDBe:3uce, PDBj:3uce
PDBsum3uce
PubMed23311896
UniProtQ7MBY8

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