Structure of PDB 6mfy Chain A Binding Site BS01

Receptor Information
>6mfy Chain A (length=1598) Species: 54914 (Brevibacillus parabrevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGRILFLTTFMSKGNKVVRYLESLHHEVVICQEKVHAQSANLQEIDWIVS
YAYGYILDKEIVSRFRGRIINLHPSLLPWNKGRDPVFWSVWDETPKGVTI
HLIDEHVDTGDILVQEEIAFADEDTLLDCYNKANQAIEELFIREWENIVH
GRIAPYRQTAGGTLHFKADRDFYKNLNMTTVRELLALKRLCAKPIDKTFH
QLFEQQVEMTPDHVAVVDRGQSLTYKQLNERANQLAHHLRGKGVKPDDQV
AIMLDKSLDMIVSILAVMKAGGAYVPIDPDYPGERIAYMLADSSAAILLT
NALHEEKANGACDIIDVHDPDSYSENTNNLPHVNRPDDLVYVMYTSGSTG
LAKGVMIEHHNLVNFCEWYRPYFGVTPADKALVYSSFSFDGSALDIFTHL
LAGAALHIVPSERKYDLDALNDYCNQEGITISYLPTGAAEQFMQMDNQSF
RVVITGGDVLKKIERNGTYKLYNGYGPTECTIMVTMFEVDKPYANIPIGK
PIDRTRILILDEALALQPIGVAGELFIVGEGLGRGYLNRPELTAEKFIVH
PQTGERMYRTGDRARFLPDGNIEFLGRLDNLVKIRGYRIEPGEIEPFLMN
HPLIELTTVLAKEQADGRKYLVGYYVAPEEIPHGELREWLGNDLPDYMIP
TYFVHMKAFPLTANGKVDRRALPDVLLGEDYVAPTDELEQQLAQVWSHVL
GIPQMGIDDHFLERGGDSIKVMQLIHQLKNIGLSLRYDQLFTHPTIRQLK
RLLTEQKLEPLRELDEQAEYETSAVEKRMYIIQQQDVESIAYNVVYTINF
PLTVDTEQIRVALEQLVLRHEGLRSTYHMRGDEIVKRIVPRAELSFVRQT
GEEESVQSLLAEQIKPFDLAKAPLLRAGVIETADKKVLWFDSHHILLDGL
SKSILARELQALLGQQVLSPVEKTYKSFARWQNEWFASDEYEQQIAYWKT
LLQGELPAVQLPTKKRPPQLTFDGAIQMYRVNPEITRKLKATAAKHDLTL
YMLMLTIVSIWLSKMNSDSNQVILGTVTDGRQHPDTRELLGMFVNTLPLL
LSIDHEESFLHNLQQVKAKLLPALQNQYVPFDKILEAARVKREGNRHPLF
DVMFMMQGAPETELESNMHHINAGISKFDLTLEVLERENGLNIVFEYNTH
LFDEGMILRMVAQFEHLLLQAVHGLDQQVKRFELVTEDEKRDLFLRVNDT
AKAYPNKLIMSMLEDWAAATPDKTALVFREQRVTYRELNERVNQLAHTLR
EKGVQPDDLVMLMAERSVEMMVAIFAVLKAGGAYLPIDPHSPAERIAYIF
ADSGAKLVLAQSPFVEKASMAEVVLDLNSASSYAADTSNPPLVNQPGDLV
YVMYTKPKGVMIEHGALLNVLHGMQDEYPLLQDDAFLLKTTYIFDISVAE
IFGWVPGRGKLVILEPEAEKNPKAIWQAVVGAGITHINFVPSMLIPFVEY
LEGRTEANRLRYILACGEAMPDELVPKVYEVLPEVKLENIYGPTEATIYA
SRYSLAKGSQESPVPIGKPLPNYRMYIINRHGQLQPIGVPGELCIAGASL
ARGYLNNPALTEEKFTPHPLEKGERIYRTGDLARYREDGNIEYLGRMD
Ligand information
Ligand IDPNS
InChIInChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1
InChIKeyJDMUPRLRUUMCTL-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
FormulaC11 H23 N2 O7 P S
Name4'-PHOSPHOPANTETHEINE
ChEMBL
DrugBankDB03912
ZINC
PDB chain6mfy Chain A Residue 1801 [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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PDB6mfy Structures of a dimodular nonribosomal peptide synthetase reveal conformational flexibility.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		S729 H908 G913 T1013 Y1015 V1041 T1042 D1043
Binding residue
(residue number reindexed from 1)		S718 H894 G899 T999 Y1001 V1027 T1028 D1029
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) T351 F371 T484 E485 K589 R594 K672
Catalytic site (residue number reindexed from 1) T345 F365 T478 E479 K583 R588 K666
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
Biological Process
GO:0009058 biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6mfy, PDBe:6mfy, PDBj:6mfy
PDBsum6mfy
PubMed31699907
UniProtQ70LM7|LGRA_BREPA Linear gramicidin synthase subunit A (Gene Name=lgrA)

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