Structure of PDB 1ahz Chain B Binding Site BS01
Receptor Information
>1ahz Chain B (length=555) Species:
69488
(Penicillium simplicissimum) [
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EFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPT
HTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRN
SGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYL
EANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLA
NGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFS
QSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMAL
QNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYG
ALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGI
PTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFI
GTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRT
HLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSH
VTWKL
Ligand information
Ligand ID
FAD
InChI
InChI=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
InChIKey
VWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
Software
SMILES
CACTVS 3.341
Cc1cc2N=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 1.5.0
Cc1cc2c(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 1.5.0
Cc1cc2c(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 3.341
Cc1cc2N=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 10.04
O=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
Formula
C27 H33 N9 O15 P2
Name
FLAVIN-ADENINE DINUCLEOTIDE
ChEMBL
CHEMBL1232653
DrugBank
DB03147
ZINC
ZINC000008215434
PDB chain
1ahz Chain B Residue 600 [
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Receptor-Ligand Complex Structure
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PDB
1ahz
Crystal structures and inhibitor binding in the octameric flavoenzyme vanillyl-alcohol oxidase: the shape of the active-site cavity controls substrate specificity.
Resolution
3.3 Å
Binding residue
(original residue number in PDB)
S101 I102 G103 R104 N105 P169 D170 L171 S175 N179 E182 Y187 I261 V262 W413 H422 F424 R504 K545
Binding residue
(residue number reindexed from 1)
S96 I97 G98 R99 N100 P164 D165 L166 S170 N174 E177 Y182 I256 V257 W408 H417 F419 R499 K540
Annotation score
1
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
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Biological Process
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Cellular Component
External links
PDB
RCSB:1ahz
,
PDBe:1ahz
,
PDBj:1ahz
PDBsum
1ahz
PubMed
9261083
UniProt
P56216
|VAOX_PENSI Vanillyl-alcohol oxidase (Gene Name=VAOA)
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