Structure of PDB 5dz2 Chain A Binding Site BS02

Receptor Information
>5dz2 Chain A (length=322) Species: 100226 (Streptomyces coelicolor A3(2)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPFQLPHFYLPHPARLNPHLDEARAHSTTWAREMGMLEGSGVWEQSDLEA
HDYGLLCAYTHPDCDGPALSLITDWYVWVFFFDDHFLEKYKRSQDRLAGK
AHLDRLPLFMPLGMPEPRNPVEAGLADLWTRTVPAMSADWRRRFAVATEH
LLNESMWELSNINEGRVANPVEYIEMRRKVGGAPWSAGLVEYATAEVPAA
VAGTRPLRVLMETFSDAVHLRNDLFSYQREVEDEGELSNGVLVLETFFGC
TTQEAADLVNDVLTSRLHQFEHTAFTEVPAVALEKGLTPLEVAAVGAYTK
GLQDWQSGGHEWHMRSSRYMNK
Ligand information
Ligand ID212
InChIInChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)
InChIKeyOGSPWJRAVKPPFI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN
CACTVS 3.341NCCCC(O)([P](O)(O)=O)[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)C(O)(CCCN)P(=O)(O)O
FormulaC4 H13 N O7 P2
NameALENDRONATE;
(4-AMINO-1-HYDROXY-1-PHOSPHONO-BUTYL)PHOSPHONIC ACID
ChEMBLCHEMBL870
DrugBankDB00630
ZINCZINC000003801919
PDB chain5dz2 Chain A Residue 404 [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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PDB5dz2 Structural Studies of Geosmin Synthase, a Bifunctional Sesquiterpene Synthase with alpha alpha Domain Architecture That Catalyzes a Unique Cyclization-Fragmentation Reaction Sequence.
Resolution2.111 Å
Binding residue
(original residue number in PDB)		V82 F83 D86 N229 S233 R236 E237 R325 Y326
Binding residue
(residue number reindexed from 1)		V79 F80 D83 N222 S226 R229 E230 R318 Y319
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) V82 F83 D86 L90 I169 R184 G188 N229 S233 R236 E237 E241 W319 H320 R325
Catalytic site (residue number reindexed from 1) V79 F80 D83 L87 I162 R177 G181 N222 S226 R229 E230 E234 W312 H313 R318
Enzyme Commision number 4.1.99.16: geosmin synthase.
4.2.3.22: germacradienol synthase.
4.2.3.75: (-)-germacrene D synthase.
External links
PDB RCSB:5dz2, PDBe:5dz2, PDBj:5dz2
PDBsum5dz2
PubMed26598179
UniProtQ9X839|CYC2_STRCO Germacradienol/geosmin synthase (Gene Name=cyc2)

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