Structure of PDB 7kjf Chain A Binding Site BS02

Receptor Information
>7kjf 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
GLCYTDLMAGYYLGAPDEVLQAIADYSAWFFVWDDRHDRDIVHGRAGAWR
RLRGLLHTALDSPGDHLHHEDTLVAGFADSVRRLYAFLPATWNARFARHF
HTVIEAYDREFHNRTRGIVPGVEEYLELRRLTFAHWIWTDLLEPSSGCEL
PDAVRKHPAYRRAALLSQEFAAWYNDLCSLPKEIAGDEVHNLGISLITHH
SLTLEEAIGEVRRRVEECITEFLAVERDALRFADELADGTVRGKELSGAV
RANVGNMRNWFSSVYWFHHESGRYMVDSWDDRSTPPYVNN
Ligand information
Ligand IDNRD
InChIInChI=1S/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyPUUSSSIBPPTKTP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4C(CCC(O)(P(=O)(O)O)P(=O)(O)O)CCN
CACTVS 3.385NCCCCCC(O)([P](O)(O)=O)[P](O)(O)=O
FormulaC6 H17 N O7 P2
Name(6-azanyl-1-oxidanyl-1-phosphono-hexyl)phosphonic acid
ChEMBLCHEMBL55214
DrugBankDB11620
ZINCZINC000001999491
PDB chain7kjf 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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PDB7kjf An Aromatic Cluster in the Active Site of epi -Isozizaene Synthase Is an Electrostatic Toggle for Divergent Terpene Cyclization Pathways.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		F96 D99 R194 N240 S244 K247 E248 R338 Y339
Binding residue
(residue number reindexed from 1)		F81 D84 R179 N225 S229 K232 E233 R323 Y324
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F95 F96 D99 D103 R179 R194 N240 S244 K247 E248 G251 F332 H333
Catalytic site (residue number reindexed from 1) F80 F81 D84 D88 R164 R179 N225 S229 K232 E233 G236 F317 H318
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:7kjf, PDBe:7kjf, PDBj:7kjf
PDBsum7kjf
PubMed33270439
UniProtQ9K499|CYC1_STRCO Epi-isozizaene synthase (Gene Name=cyc1)

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