Structure of PDB 1w3y Chain A Binding Site BS01

Receptor Information
>1w3y Chain A (length=721) Species: 1313 (Streptococcus pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKDTYTDRLDDWNGIIAGNQYYDSKNDQMAKLNQELEGKVADSLSSISSQ
ADRIYLWEKFSNYKTSANLTATYRKLEEMAKQVTNPSSRYYQDETVVRTV
RDSMEWMHKHVYNSEKSIVGNWWDYEIGTPRAINNTLSLMKEYFSDEEIK
KYTDVIEKFVPDPEHFRKTTDNPFKALGGNLVDMGRVKVIAGLLRKDDQE
ISSTIRSIEQVFKLVDQGEGFYQDGSYIDHTNVAYTGAYGNVLIDGLSQL
LPVIQKTKNPIDKDKMQTMYHWIDKSFAPLLVNGELMDMSRGRSISRANS
EGHVAAVEVLRGIHRIADMSEGETKQRLQSLVKTIVQSDSYYDVFKNLKT
YKDISLMQSLLSDAGVASVPRTSYLSAFNKMDKTAMYNAEKGFGFGLSLF
SSRTLNYEHMNKENKRGWYTSDGMFYLYNGDLSHYSDGYWPTVNPYKMPG
TTETDAKRADSDTGKVLPSAFVGTSKLDDANATATMDFTNWNQTLTAHKS
WFMLKDKIAFLGSNIQNTSTDTAATTIDQRKLESSNPYKVYVNDKEASLT
EQEKDYPETQSVFLESSDSKKNIGYFFFKKSSISMSKALQKGAWKDINEG
QSDKEVENEFLTISQAHKQNGDSYGYMLIPNVDRATFNQMIKELESSLIE
NNETLQSVYDAKQGVWGIVKYDDSVSTISNQFQVLKRGVYTIRKEGDEYK
IAYYNPETQESAPDQEVFKKL
Ligand information
Ligand IDPVC
InChIInChI=1S/C22H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)30-16-17(23)19(25)20(26)21(27)22(28)29/h17,19,23,25-27H,2-16H2,1H3,(H,28,29)/b21-20-/t17-,19+/m0/s1
InChIKeyXWTWKBKNEMLBKW-KCWNHAIFSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(OCC(O)C(O)C(/O)=C(/O)C(=O)O)CCCCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@H](/C(=C(\C(=O)O)/O)/O)O)O
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)OC[CH](O)[CH](O)C(O)=C(O)C(O)=O
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H](O)\C(O)=C(O)/C(O)=O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)OCC(C(C(=C(C(=O)O)O)O)O)O
FormulaC22 H40 O8
Name(2E,4R,5S)-2,3,4,5-TETRAHYDROXY-6-(PALMITOYLOXY)HEX-2-ENOIC ACID
ChEMBL
DrugBankDB08438
ZINCZINC000100036745
PDB chain1w3y Chain A Residue 1891 [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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PDB1w3y L-Ascorbic Acid 6-Hexadecanoate, a Potent Hyaluronidase Inhibitor: X-Ray Structure and Molecular Modeling of Enzyme-Inhibitor Complexes
Resolution1.65 Å
Binding residue
(original residue number in PDB)		N290 W291 W292 R336 F343 H399 Y408 R462 M579
Binding residue
(residue number reindexed from 1)		N121 W122 W123 R167 F174 H230 Y239 R293 M410
Annotation score1
Binding affinityMOAD: ic50=100uM
Enzymatic activity
Catalytic site (original residue number in PDB) N349 H399 Y408 R462 E577
Catalytic site (residue number reindexed from 1) N180 H230 Y239 R293 E408
Enzyme Commision number 4.2.2.1: hyaluronate lyase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0030246 carbohydrate binding
Biological Process
GO:0005975 carbohydrate metabolic process
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1w3y, PDBe:1w3y, PDBj:1w3y
PDBsum1w3y
PubMed15322107
UniProtQ54873|HYSA_STRPN Hyaluronate lyase (Gene Name=SP_0314)

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