Structure of PDB 4zcc Chain B Binding Site BS02

Receptor Information
>4zcc Chain B (length=319) Species: 264730 (Pseudomonas savastanoi pv. phaseolicola 1448A) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPIAIIGTGIAGLSAAQALTSAGHQVHLFDKSRGSGGRMSSKLDMGAQYF
TARDRRFATAVKQWQAQGHVSEWTPLLYNFHGGRLSPSPDEQVRWVGEPG
MSAITRAMRGDLPVSFSCRITDVFRGEQHWNLLDAESENHGPFSHVIIAT
PAPQATALLAAAPKLASVVAGVKMDPTWAVALAFETPLQTPMQGCFVQDS
PLDWLARNRSKPGRDDTLDSWVLHATSQWSRQNLDASREQVIEHLHGAFA
ELIDCAMPAPVFSLAHRWLYARPAGSHEWGALSDADLGIYVCGDWCLSGR
VEGAWLSGQEAARRLLEHL
Ligand information
Ligand IDNAI
InChIInChI=1S/C21H29N7O14P2/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/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)O)N
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
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)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)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
FormulaC21 H29 N7 O14 P2
Name1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBLCHEMBL1234616
DrugBankDB00157
ZINCZINC000008215403
PDB chain4zcc Chain B 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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PDB4zcc Bacterial Renalase: Structure and Kinetics of an Enzyme with 2- and 6-Dihydro-beta-NAD(P) Oxidase Activity from Pseudomonas phaseolicola.
Resolution1.997 Å
Binding residue
(original residue number in PDB)		T59 R61 S96 D98 R102 T185 F204 R280
Binding residue
(residue number reindexed from 1)		T51 R53 S88 D90 R94 T177 F196 R272
Annotation score3
Binding affinityMOAD: Kd=81uM
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:4zcc, PDBe:4zcc, PDBj:4zcc
PDBsum4zcc
PubMed26016690
UniProtQ48MT7|RNLS_PSE14 Renalase (Gene Name=PSPPH_1014)

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