Structure of PDB 1ahv Chain A Binding Site BS02

Receptor Information
>1ahv Chain A (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 IDNCR
InChIInChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3
InChIKeySYDNSSSQVSOXTN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=[N+]([O-])c1cc(ccc1O)C
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)[N+](=O)[O-])O
CACTVS 3.341Cc1ccc(O)c(c1)[N+]([O-])=O
FormulaC7 H7 N O3
Name2-NITRO-P-CRESOL
ChEMBLCHEMBL1234658
DrugBankDB04110
ZINCZINC000020230664
PDB chain1ahv Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ahv Crystal structures and inhibitor binding in the octameric flavoenzyme vanillyl-alcohol oxidase: the shape of the active-site cavity controls substrate specificity.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		Y108 V185 F424 I468 Y503
Binding residue
(residue number reindexed from 1)		Y103 V180 F419 I463 Y498
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ahv, PDBe:1ahv, PDBj:1ahv
PDBsum1ahv
PubMed9261083
UniProtP56216|VAOX_PENSI Vanillyl-alcohol oxidase (Gene Name=VAOA)

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