Structure of PDB 7r7g Chain B Binding Site BS01

Receptor Information
>7r7g 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
ASMGVSWLPPYHDMGLIGGILQPIYVGITQILMPPVAFLQRPFRWLKAIN
DYRVSTSGAPNFAYDLCASQITPEQIRELDLSCWRLAFSGAEPIRAVTLE
NFAKTFATAGFQKSAFYPCYGMAETTLIVSGGNGAAQLPQEIIVSKQGIE
ANQVRPAQETTVTLVGSGEVIGDQIVKIVDPQALTECTVGEIGEVWVKGE
SVAQGYWQKPDLTQQQFQGNVGAETGFLRTGDLGFLQGGELYITGRLKDL
LIIRGRNHYPQDIELTVEVAHPALRQGAGAAVSVDVNGEEQLVIVQEVER
KYARKLNVAAVAQAIRGAIAAEHQLQPQAICFIKPGSIPKTSSGKIRRHA
CKAGFLDGSLAVVGEWQ
Ligand information
Ligand ID1TF
InChIInChI=1S/C26H44N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(32)39-40(35,36)37-16-19-22(33)23(34)26(38-19)31-18-30-21-24(27)28-17-29-25(21)31/h17-19,22-23,26,33-34H,2-16H2,1H3,(H,35,36)(H2,27,28,29)/t19-,22-,23-,26-/m1/s1
InChIKeyCMRDSXPYXCUXMI-VJUOEERUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01CCCCCCCCCCCCCCCC(=O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
FormulaC26 H44 N5 O8 P
Namepalmitoyl adenylate;
5'-O-[(R)-(hexadecanoyloxy)(hydroxy)phosphoryl]adenosine
ChEMBL
DrugBank
ZINCZINC000137050300
PDB chain7r7g Chain B Residue 601 [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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PDB7r7g An electrostatic fatty acid selection mechanism by the Olefin Synthase FAAL domain from Synechococcus sp. PCC7002
Resolution2.25 Å
Binding residue
(original residue number in PDB)		F197 D214 G219 Q223 F289 A292 E293 P294 C320 Y321 G322 M323 L328 S370 D435 K548
Binding residue
(residue number reindexed from 1)		F196 D213 G218 Q222 F288 A291 E292 P293 C319 Y320 G321 M322 L327 S367 D432 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:7r7g, PDBe:7r7g, PDBj:7r7g
PDBsum7r7g
PubMed
UniProtB1XKC6

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