Structure of PDB 3kkj Chain A Binding Site BS01

Receptor Information
>3kkj Chain A (length=328) Species: 323 (Pseudomonas syringae pv. tomato) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVPIAIIGTGIAGLSAAQALTAAGHQVHLFDKSRGSGGRMSSKRSDAGAL
DMGAQYFTARDRRFATAVKQWQAQGHVAEWTPLLYNFHAGRLSPSPDEQV
RWVGKPGMSAITRAMRGDMPVSFSCRITEVFRGEEHWNLLDAEGQNHGPF
SHVIIATPAPQASTLLAAAPKLASVVAGVKMDPTWAVALAFETPLQTPMQ
GCFVQDSPLDWLARNRSKPERDDTLDTWILHATSQWSRQNLDASREQVIE
HLHGAFAELIDCTMPAPVFSLAHRWLYARPAGAHEWGALSDADLGIYVCG
DWCLSGRVEGAWLSGQEAARRLLEHLQL
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 chain3kkj Chain A 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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PDB3kkj X-ray structure of P. syringae q888a4 Oxidoreductase at resolution 2.5A, Northeast Structural Genomics Consortium target PsR10
Resolution2.5 Å
Binding residue
(original residue number in PDB)		I8 G9 G11 A13 D32 K33 G39 R40 G54 A55 Q56 Y57 I128 T158 H232 W276 A279 R280 D302 R308 V309 A312
Binding residue
(residue number reindexed from 1)		I7 G8 G10 A12 D31 K32 G38 R39 G53 A54 Q55 Y56 I127 T157 H231 W275 A278 R279 D301 R307 V308 A311
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

View graph for
Molecular Function
External links
PDB RCSB:3kkj, PDBe:3kkj, PDBj:3kkj
PDBsum3kkj
PubMed
UniProtQ888A4|RNLS_PSESM Renalase (Gene Name=PSPTO_1126)

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