Structure of PDB 4zcd Chain A Binding Site BS02

Receptor Information
>4zcd Chain A (length=323) Species: 264730 (Pseudomonas savastanoi pv. phaseolicola 1448A) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPIAIIGTGIAGLSAAQALTSAGHQVHLFDKSRGSGGRMSSKRSDAGSLD
MGAQYFTARDRRFATAVKQWQAQGHVSEWTPLLYNFHGGRLSPSPDEQVR
WVGEPGMSAITRAMRGDLPVSFSCRITDVFRGEQHWNLLDAESENHGPFS
HVIIATPAPQATALLAAAPKLASVVAGVKMDPTWAVALAFETPLQTPMQG
CFVQDSPLDWLARNRSKPGRLDSWVLHATSQWSRQNLDASREQVIEHLHG
AFAELIDCAMPAPVFSLAHRWLYARPAGSHEWGALSDADLGIYVCGDWCL
SGRVEGAWLSGQEAARRLLEHLQ
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain4zcd Chain A Residue 402 [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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PDB4zcd Bacterial Renalase: Structure and Kinetics of an Enzyme with 2- and 6-Dihydro-beta-NAD(P) Oxidase Activity from Pseudomonas phaseolicola.
Resolution1.6605 Å
Binding residue
(original residue number in PDB)		Y57 T59 R61 N87 S96 D98 R102 T185 F204 R280 G307 R308
Binding residue
(residue number reindexed from 1)		Y55 T57 R59 N85 S94 D96 R100 T183 F202 R275 G302 R303
Annotation score4
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:4zcd, PDBe:4zcd, PDBj:4zcd
PDBsum4zcd
PubMed26016690
UniProtQ48MT7|RNLS_PSE14 Renalase (Gene Name=PSPPH_1014)

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