Structure of PDB 4udr Chain A Binding Site BS01

Receptor Information
>4udr Chain A (length=525) Species: 887061 (Methylovorus sp. MP688) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IFDYVIVGGGTAGSVLANRLSARPENRVLLIEAGIDTPENNIPPEIHDGL
RPWLPRLSGDKFFWPNLTIHRAAEHPGITREPQFYEQGRLLGGGSSVNMV
VSNRGLPRDYDEWQALGADGWDWQGVLPYFIKTERDADYGDDPLHGNAGP
IPIGRVDSRHWSDFTVAATQALEAAGLPNIHDQNARFDDGYFPPAFTLKG
EERFSAARGYLDASVRVRPNLSLWTESRVLKLLTTGNAITGVSVLRGRET
LQVQAREVILTAGALQSPAILLRTGIGPAADLHALGIPVLADRPGVGRNL
WEHSSIGVVAPLTEQARADASTGKAGSRHQLGIRASSGVDPATPSDLFLH
IGADPVSGLASAVFWVNKPSSTGWLKLKDADPFSYPDVDFNLLSDPRDLG
RLKAGLRLITHYFAAPSLAKYGLALALSRFAAPQPGGPLLNDLLQDEAAL
ERYLRTNVGGVWAASGTARIGRADDSQAVVDKAGRVYGVTGLRVADASIM
PTVPTANTNLPTLMLAEKIADAILT
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 chain4udr Chain A Residue 700 [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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PDB4udr Structure-Based Enzyme Tailoring of 5-Hydroxymethylfurfural Oxidase
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G12 G14 T15 A16 E36 A37 W68 G92 G97 G98 N102 M103 V105 V233 T265 A266 G267 W466 N511 T512 N513 T516
Binding residue
(residue number reindexed from 1)		G8 G10 T11 A12 E32 A33 W64 G88 G93 G94 N98 M99 V101 V229 T261 A262 G263 W462 N507 T508 N509 T512
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) L335 F368 W369 V465 A467 A510 N511
Catalytic site (residue number reindexed from 1) L331 F364 W365 V461 A463 A506 N507
Enzyme Commision number 1.1.3.47: 5-(hydroxymethyl)furfural oxidase.
1.8.3.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0016670 oxidoreductase activity, acting on a sulfur group of donors, oxygen as acceptor
GO:0016899 oxidoreductase activity, acting on the CH-OH group of donors, oxygen as acceptor
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:4udr, PDBe:4udr, PDBj:4udr
PDBsum4udr
PubMed
UniProtE4QP00|HMFO_METS6 5-(hydroxymethyl)furfural oxidase (Gene Name=MPQ_0130)

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