Structure of PDB 7kjd Chain A Binding Site BS02

Receptor Information
>7kjd Chain A (length=340) Species: 1902 (Streptomyces coelicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVPPSLRLPVIEAAFPRQLHPYWPKLQETTRTWLLEKRLMPADKVEEYAD
GLCYTDLMAGYYLGAPDEVLQAIADYSAWFMVWDDRHDRDIVHGRAGAWR
RLRGLLHTALDSPGDHLHHEDTLVAGFADSVRRLYAFLPATWNARFARHF
HTVIEAYDREFHNRTRGIVPGVEEYLELRRLTFAHWIWTDLLEPSSGCEL
PDAVRKHPAYRRAALLSQEFAAWYNDLCSLPKEIAGDEVHNLGISLITHH
SLTLEEAIGEVRRRVEECITEFLAVERDALRFADELADGTVRGKELSGAV
RANVGNMRNWFSSVYWFHHESGRYMVDSWDDRSTPPYVNN
Ligand information
Ligand IDRIS
InChIInChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
InChIKeyIIDJRNMFWXDHID-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(Cc1cccnc1)([P](O)(O)=O)[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)C(O)(P(=O)(O)O)Cc1cccnc1
OpenEye OEToolkits 1.5.0c1cc(cnc1)CC(O)(P(=O)(O)O)P(=O)(O)O
FormulaC7 H11 N O7 P2
Name1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID;
Risedronate
ChEMBLCHEMBL923
DrugBankDB00884
ZINCZINC000001531009
PDB chain7kjd Chain A Residue 405 [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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PDB7kjd An Aromatic Cluster in the Active Site of epi -Isozizaene Synthase Is an Electrostatic Toggle for Divergent Terpene Cyclization Pathways.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		D99 Y172 R194 F198 N240 S244 K247 E248 R338 Y339
Binding residue
(residue number reindexed from 1)		D84 Y157 R179 F183 N225 S229 K232 E233 R323 Y324
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F95 M96 D99 D103 R179 R194 F198 N240 S244 K247 E248 G251 F332 H333 R338
Catalytic site (residue number reindexed from 1) F80 M81 D84 D88 R164 R179 F183 N225 S229 K232 E233 G236 F317 H318 R323
Enzyme Commision number 4.2.3.37: epi-isozizaene synthase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0046872 metal ion binding
GO:0052680 epi-isozizaene synthase activity

View graph for
Molecular Function
External links
PDB RCSB:7kjd, PDBe:7kjd, PDBj:7kjd
PDBsum7kjd
PubMed33270439
UniProtQ9K499|CYC1_STRCO Epi-isozizaene synthase (Gene Name=cyc1)

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