Structure of PDB 1ahu Chain B Binding Site BS01

Receptor Information
>1ahu Chain B (length=555) Species: 69488 (Penicillium simplicissimum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPT
HTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRN
SGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYL
EANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLA
NGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFS
QSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMAL
QNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYG
ALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGI
PTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFI
GTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRT
HLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSH
VTWKL
Ligand information
Ligand IDFAA
InChIInChI=1S/C34H39N9O16P2/c1-15-7-19-20(8-16(15)2)42(31-25(32(50)40-34(51)39-31)41(19)9-17-3-5-18(44)6-4-17)10-21(45)26(47)22(46)11-56-60(52,53)59-61(54,55)57-12-23-27(48)28(49)33(58-23)43-14-38-24-29(35)36-13-37-30(24)43/h3-8,13-14,21-23,26-28,33,45-49H,9-12H2,1-2H3,(H5-,35,36,37,40,44,50,51,52,53,54,55)/t21-,22+,23+,26-,27+,28+,33+/m0/s1
InChIKeyMEBQXAOFZPAVFQ-RAWNUJITSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)C6=[N+](Cc7ccc(O)cc7)c2cc1C
OpenEye OEToolkits 1.7.5Cc1cc2c(cc1C)[N+](=C3C(=O)NC(=O)N=C3N2CC(C(C(COP(=O)([O-])OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)Cc7ccc(cc7)O
OpenEye OEToolkits 1.7.5Cc1cc2c(cc1C)[N+](=C3C(=O)NC(=O)N=C3N2C[C@@H]([C@@H]([C@@H](COP(=O)([O-])O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O)Cc7ccc(cc7)O
CACTVS 3.385Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)C6=[N+](Cc7ccc(O)cc7)c2cc1C
FormulaC34 H39 N9 O16 P2
NameN5-(4-HYDROXYBENZYL)FLAVIN-ADENINE DINUCLEOTIDE
ChEMBL
DrugBank
ZINC
PDB chain1ahu Chain B Residue 600 [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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PDB1ahu Crystal structures and inhibitor binding in the octameric flavoenzyme vanillyl-alcohol oxidase: the shape of the active-site cavity controls substrate specificity.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		I100 S101 I102 G103 R104 N105 P169 D170 S175 N179 E182 G184 V185 Y187 V262 I414 H422 F424 R504
Binding residue
(residue number reindexed from 1)		I95 S96 I97 G98 R99 N100 P164 D165 S170 N174 E177 G179 V180 Y182 V257 I409 H417 F419 R499
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y108 D170 E182 D192 D317 V397 E410 I414 H422 H466 Y503 R504 K545
Catalytic site (residue number reindexed from 1) Y103 D165 E177 D187 D312 V392 E405 I409 H417 H461 Y498 R499 K540
Enzyme Commision number 1.1.3.38: vanillyl-alcohol oxidase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004458 D-lactate dehydrogenase (cytochrome) activity
GO:0008720 D-lactate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0018465 vanillyl-alcohol oxidase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0015945 methanol metabolic process
GO:1903457 lactate catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005777 peroxisome

View graph for
Molecular Function
View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:1ahu, PDBe:1ahu, PDBj:1ahu
PDBsum1ahu
PubMed9261083
UniProtP56216|VAOX_PENSI Vanillyl-alcohol oxidase (Gene Name=VAOA)

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