Structure of PDB 5hsa Chain C Binding Site BS01

Receptor Information
>5hsa Chain C (length=662) Species: 981350 (Komagataella phaffii CBS 7435) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIPEEFDILVLGGGSSGSCIAGRLANLDHSLKVGLIEAGENNLNNPWVYL
PGIYPRNMKLDSKTASFYTSNPSPHLNGRRAIVPCANVLGGGSSINFMMY
TRGSASDYDDFQAEGWKTKDLLPLMKKTETYQRACNNPDIHGFEGPIKVS
FGNYTYPVCQDFLRASESQGIPYVDDLEDLVTAHGAEHWLKWINRDTGRR
SDSAHAFVHSTMRNHDNLYLICNTKVDKIIVEDGRAAAVRTVPSKPLNPK
KPSHKIYRARKQIVLSCGTISSPLVLQRSGFGDPIKLRAAGVKPLVNLPG
VGRNFQDHYCFFSPYRIKPQYESFDDFVRGDAEIQKRVFDQWYANGTGPL
ATNGIEAGVKIRPTPEELSQMDESFQEGYREYFEDKPDKPVMHYSIIAGF
FGDHTKIPPGKYMTMFHFLEYPFSRGSIHITSPDPYAAPDFDPGFMNDER
DMAPMVWAYKKSRETARRMDHFAGEVTSHHPLFPYSSEARALEMDLETSN
AYGGPLNLSAGLAHGSWTQPLKKPTAKNEGHVTSNQVELHPDIEYDEEDD
KAIENYIREHTETTWHCLGTCSIGPREGSKIVKWGGVLDHRSNVYGVKGL
KVGDLSVCPDNVGCNTYTTALLIGEKTATLVGEDLGYSGEALDMTVPQFK
LGTYEKTGLARF
Ligand information
Ligand IDFAS
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-/m1/s1
InChIKeyVWWQXMAJTJZDQX-WCVIGVMNSA-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)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
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
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
NameARABINO-FLAVIN-ADENINE DINUCLEOTIDE
ChEMBL
DrugBank
ZINCZINC000008215440
PDB chain5hsa 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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PDB5hsa Crystal Structure of Alcohol Oxidase from Pichia pastoris.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		G15 S16 S17 E38 A39 A87 G92 G93 N97 F98 M100 K226 V227 C268 S272 W566 L606 N616 T617 Y618
Binding residue
(residue number reindexed from 1)		G14 S15 S16 E37 A38 A86 G91 G92 N96 F97 M99 K225 V226 C267 S271 W565 L605 N615 T616 Y617
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H567
Catalytic site (residue number reindexed from 1) H566
Enzyme Commision number 1.1.3.13: alcohol oxidase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0047639 alcohol oxidase activity
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0015945 methanol metabolic process
GO:0046188 methane catabolic process
Cellular Component
GO:0005777 peroxisome
GO:0005782 peroxisomal matrix

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5hsa, PDBe:5hsa, PDBj:5hsa
PDBsum5hsa
PubMed26905908
UniProtF2QY27|ALOX1_KOMPC Alcohol oxidase 1 (Gene Name=AOX1)

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