Structure of PDB 6h3o Chain C Binding Site BS01

Receptor Information
>6h3o Chain C (length=648) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEEVDVIVCGGGPAGCVVAGRLAYADPTLKVMLIEGGANNRDDPWVYRPG
IYVRNMQRNGINDKATFYTDTMASSYLRGRRSIVPCANILGGGSSINSQM
YTRASASDWDDFKTEGWTCKDLLPLMKRLENYQKPCNNDTHGYDGPIAIS
NGGQIMPVAQDFLRAAHAIGVPYSDDIQDLTTAHGAEIWAKYINRHTGRR
SDAATAYVHSVMDVQDNLFLRCNARVSRVLFDDNNKAVGVAYVPSRNRTH
GGKLHETIVKARKMVVLSSGTLGTPQILERSGVGNGELLRQLGIKIVSDL
PGVGEQYQDHYTTLSIYRVSNESITTDDFLRGVKDVQRELFTEWEVSPEK
ARLSSNAIDAGFKIRPTEEELKEMGPEFNELWNRYFKDKPDKPVMFGSIV
AGAYADHTLLPPGKYITMFQYLEYPASRGKIHIKSQNPYVEPFFDSGFMN
NKADFAPIRWSYKKTREVARRMDAFRGELTSHHPRFHPASPAACKDIDIE
TAKQIYPDGLTVGIHMGSWHQPSEPYKHDKVIEDIPYTEEDDKAIDDWVA
DHVETTWHSLGTCAMKPREQGGVVDKRLNVYGTQNLKCVDLSICPDNLGT
NTYSSALLVGEKGADLIAEELGLKIKTPHAPVPHAPVPTGRPATQQVR
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 chain6h3o Chain C Residue 701 [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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PDB6h3o Structure-Based Engineering of Phanerochaete chrysosporium Alcohol Oxidase for Enhanced Oxidative Power toward Glycerol.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G13 P16 A17 E38 G39 A90 I92 G95 G96 N100 S101 Q102 M103 V229 S272 W560 H561 D593 L594 N604 T605 Y606 A609
Binding residue
(residue number reindexed from 1)		G10 P13 A14 E35 G36 A87 I89 G92 G93 N97 S98 Q99 M100 V226 S269 W557 H558 D590 L591 N601 T602 Y603 A606
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0050660 flavin adenine dinucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:6h3o, PDBe:6h3o, PDBj:6h3o
PDBsum6h3o
PubMed30272958
UniProtT2M2J4

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