Structure of PDB 5krq Chain B Binding Site BS02

Receptor Information
>5krq Chain B (length=319) Species: 319 (Pseudomonas savastanoi pv. phaseolicola) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPIAIIGTGIAGLSAAQALTSAGHQVHLFDKSRGSGGRMSSKRSLDMGAQ
YFTARDRRFATAVKQWQAQGHVSEWTPLLYNFHGGRLSPSPDEQVRWVGE
PGMSAITRAMRGDLPVSFSCRITDVFRGEQHWNLLDAESENHGPFSHVII
ATPAPQATALLAAAPKLASVVAGVKMDPTWAVALAFETPLQTPMQGCFVQ
DSPLDWLARNRSKPLDSWVLHATSQWSRQNLDASREQVIEHLHGAFAELI
DCAMPAPVFSLAHRWLYARPAGSHEWGALSDADLGIYVCGDWCLSGRVEG
AWLSGQEAARRLLEHLQLE
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 chain5krq Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5krq Ligand binding phenomena that pertain to the metabolic function of renalase.
Resolution2.086 Å
Binding residue
(original residue number in PDB)		Y57 T59 R61 S96 D98 R102 F204 R308
Binding residue
(residue number reindexed from 1)		Y51 T53 R55 S90 D92 R96 F198 R297
Annotation score3
Enzymatic activity
Enzyme Commision number 1.6.3.5: renalase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding
GO:0050664 oxidoreductase activity, acting on NAD(P)H, oxygen as acceptor
GO:0051287 NAD binding
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:5krq, PDBe:5krq, PDBj:5krq
PDBsum5krq
PubMed27769837
UniProtQ48MT7|RNLS_PSE14 Renalase (Gene Name=PSPPH_1014)

[Back to BioLiP]