Structure of PDB 4zcd Chain B Binding Site BS01

Receptor Information
>4zcd Chain B (length=328) 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
CFVQDSPLDWLARNRSKPGRDDTLDSWVLHATSQWSRQNLDASREQVIEH
LHGAFAELIDCAMPAPVFSLAHRWLYARPAGSHEWGALSDADLGIYVCGD
WCLSGRVEGAWLSGQEAARRLLEHLQLE
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain4zcd 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

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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)		I8 G9 G11 A13 D32 K33 G39 R40 G54 A55 Y57 I128 T158 P159 W276 A279 G301 D302 R308 V309 A312
Binding residue
(residue number reindexed from 1)		I6 G7 G9 A11 D30 K31 G37 R38 G52 A53 Y55 I126 T156 P157 W274 A277 G299 D300 R306 V307 A310
Annotation score2
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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