Structure of PDB 7r7f Chain B Binding Site BS02

Receptor Information
>7r7f Chain B (length=567) Species: 32049 (Picosynechococcus sp. PCC 7002) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGQFANFVDLLQYRAKLQARKTVFSFLADGEAESAALTYGELDQKAQAIA
AFLQANQAQGQRALLLYPPGLEFIGAFLGCLYAGVVAVPAYPPRPNKSFD
RLHSIIQDAQAKFALTTTELKDKIADRLEALEGTDFHCLATDQVELISGK
NWQKPNISGTDLAFLQYTSGSTGDPKGVMVSHHNLIHNSGLINQGFQDTE
ASMGVSWLPPYHDMGLIGGILQPIYVGATQILMPPVAFLQRPFRWLKAIN
DYRVSTSGAPNFAYDLCASQITPEQIRELDLSCWRLAFSGAEPIRAVTLE
NFAKTFATAGFQKSAFYPCYGMAETTLIVSGGNGAAQLPQEIIVSKQGIE
ANQVRPAQETTVTLVGSGEVIGDQIVKIVDPQALTECTVGEIGEVWVKGE
SVAQGYWQKPDLTQQQFQGNVGAETGFLRTGDLGFLQGGELYITGRLKDL
LIIRGRNHYPQDIELTVEVAHPALRQGAGAAVSVDVNGEEQLVIVQEVER
KYARKLNVAAVAQAIRGAIAAEHQLQPQAICFIKPGSIPKTSSGKIRRHA
CKAGFLDGSLAVVGEWQ
Ligand information
Ligand ID1T1
InChIInChI=1S/C28H48N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(34)41-42(37,38)39-18-21-24(35)25(36)28(40-21)33-20-32-23-26(29)30-19-31-27(23)33/h19-21,24-25,28,35-36H,2-18H2,1H3,(H,37,38)(H2,29,30,31)/t21-,24-,25-,28-/m1/s1
InChIKeySWOLRYFPKWBFHG-VGSCBBJJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 12.01CCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
FormulaC28 H48 N5 O8 P
Namestearoyl adenylate;
5'-O-[(R)-hydroxy(octadecanoyloxy)phosphoryl]adenosine
ChEMBL
DrugBank
ZINC
PDB chain7r7f Chain B Residue 602 [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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PDB7r7f An electrostatic fatty acid selection mechanism by the Olefin Synthase FAAL domain from Synechococcus sp. PCC7002
Resolution2.13 Å
Binding residue
(original residue number in PDB)		F197 G205 D214 M215 G219 Q223 F289 A292 E293 P294 C320 Y321 G322 M323 A324 D435 I446 R449 K548
Binding residue
(residue number reindexed from 1)		F196 G204 D213 M214 G218 Q222 F288 A291 E292 P293 C319 Y320 G321 M322 A323 D432 I443 R446 K545
Annotation score3
Enzymatic activity
Enzyme Commision number 6.2.1.20: long-chain-fatty-acid--[acyl-carrier-protein] ligase.
Gene Ontology
Biological Process
GO:0008610 lipid biosynthetic process

View graph for
Biological Process
External links
PDB RCSB:7r7f, PDBe:7r7f, PDBj:7r7f
PDBsum7r7f
PubMed
UniProtB1XKC6

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