Structure of PDB 5es8 Chain A Binding Site BS01

Receptor Information
>5es8 Chain A (length=759) Species: 54914 (Brevibacillus parabrevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGRILFLTTFMSKGNKVVRYLESLHHEVVICQEKVHAQSANLQEIDWIVS
YAYGYILDKEIVSRFRGRIINLHPSLLPWNKGRDPVFWSVWDETPKGVTI
HLIDEHVDTGDILVQEEIAFADEDTLLDCYNKANQAIEELFIREWENIVH
GRIAPYRQTAGGTLHFKADRDFYKNLNMTTVRELLALKRLCAEPKRGEKP
IDKTFHQLFEQQVEMTPDHVAVVDRGQSLTYKQLNERANQLAHHLRGKGV
KPDDQVAIMLDKSLDMIVSILAVMKAGGAYVPIDPDYPGERIAYMLADSS
AAILLTNALHEEKANGACDIIDVHDPDSYSENTNNLPHVNRPDDLVYVMY
TSGSTGLAKGVMIEHHNLVNFCEWYRPYFGVTPADKALVYSSFSFDGSAL
DIFTHLLAGAALHIVPSERKYDLDALNDYCNQEGITISYLPTGAAEQFMQ
MDNQSFRVVITGGDVLKKIERNGTYKLYNGYGPTECTIMVTMFEVDKPYA
NIPIGKPIDRTRILILDEALALQPIGVAGELFIVGEGLGRGYLNRPELTA
EKFIVHPQTGERMYRTGDRARFLPDGNIEFLGRLDNLVKIRGYRIEPGEI
EPFLMNHPLIELTTVLAKEQADGRKYLVGYYVAPEEIPHGELREWLGNDL
PDYMIPTYFVHMKAFPLTANGKVDRRALPDVVAPTDELEQQLAQVWSHVL
GIPQMGIDDHFLERGGDSIKVMQLIHQLKNIGLSLRYDQLFTHPTIRQLK
RLLTEQAAA
Ligand information
Ligand ID5S4
InChIInChI=1S/C16H33N4O8P/c1-10(2)12(17)14(23)20-8-7-18-11(21)5-6-19-15(24)13(22)16(3,4)9-28-29(25,26)27/h10,12-13,22H,5-9,17H2,1-4H3,(H,18,21)(H,19,24)(H,20,23)(H2,25,26,27)/t12-,13-/m0/s1
InChIKeyMFHZIFARQCIIMR-STQMWFEESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)[CH](N)C(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.4CC(C)C(C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)N
OpenEye OEToolkits 2.0.4CC(C)[C@@H](C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)N
CACTVS 3.385CC(C)[C@H](N)C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
FormulaC16 H33 N4 O8 P
Name[(3~{R})-4-[[3-[2-[[(2~{S})-2-azanyl-3-methyl-butanoyl]amino]ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000263620737
PDB chain5es8 Chain A Residue 801 [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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PDB5es8 Synthetic cycle of the initiation module of a formylating nonribosomal peptide synthetase.
Resolution2.547 Å
Binding residue
(original residue number in PDB)		F395 D396 G462 G463 R591 G592 Y593 S729 I730 M733
Binding residue
(residue number reindexed from 1)		F395 D396 G462 G463 R591 G592 Y593 S718 I719 M722
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H73 D108 T351 F371 T484 E485 K589 R594 K672
Catalytic site (residue number reindexed from 1) H73 D108 T351 F371 T484 E485 K589 R594 K672
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0031177 phosphopantetheine binding
Biological Process
GO:0009058 biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5es8, PDBe:5es8, PDBj:5es8
PDBsum5es8
PubMed26762462
UniProtQ70LM7|LGRA_BREPA Linear gramicidin synthase subunit A (Gene Name=lgrA)

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