Structure of PDB 7zzk Chain A Binding Site BS01

Receptor Information
>7zzk Chain A (length=486) Species: 305 (Ralstonia solanacearum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLDVSRQDPRYNTLKHGFNLRWPSTDAQAAGRIALCEKADDVAPALQHII
DTGMRPTVRSGGHCYEDFVSNNPDGAIVDLSLLNAPEVRADGTVRIPAGT
QNWNGYLELYKRHNLTLPGGSCYSVGAGGHICGGGYGLLSRLQGLTVDWL
SAVDIVTVDRQGRAAPRTVDATRDPELFRACRGAGGGNFGIITAYTFARL
PEAPREVALATVAFDWAAMTPERFAELLRLYGEYWETRGKDPDTWGMFSL
LKLTHRSAGQIVMLTQFCNPDGTCRDLSVLNDFLARFRACALLCSKPHTV
VRYDWLTATQTVNGSGPNQRGKYKSAYMKRGFTAREAQRIYTHLTRTVPG
IDLSQSLLQVDSYGGAVNKTERIADTAVPQRASVMKLQYQTYWTSAADDA
GHLRWIGDFYRDVYGTPDVSAPHAGTPYPGDRYEGCYINYPDVDMLAYPF
WPQLYYGDGDLYAFLQRVKRRYDPNNIFHHAMSVRP
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 chain7zzk Chain A Residue 602 [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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PDB7zzk Structural Elucidation and Engineering of a Bacterial Carbohydrate Oxidase.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		V59 R60 S61 G62 G63 H64 C65 Y66 V70 G121 C123 V126 G127 G130 H131 Y137 G187 G188 I193 S337 Y459 N461 Y462
Binding residue
(residue number reindexed from 1)		V58 R59 S60 G61 G62 H63 C64 Y65 V69 G120 C122 V125 G126 G129 H130 Y136 G186 G187 I192 S315 Y437 N439 Y440
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.3.29: N-acylhexosamine oxidase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:7zzk, PDBe:7zzk, PDBj:7zzk
PDBsum7zzk
PubMed35881507
UniProtA3RXB7|HEXNO_RALSU N-acetyl-D-hexosamine oxidase (Gene Name=RRSL_02030)

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