Structure of PDB 6mfz Chain A Binding Site BS01

Receptor Information

>6mfz Chain A (length=1789) Species: 54914 (Brevibacillus parabrevis)

MGRILFLTTFMSKGNKVVRYLESLHHEVVICQEKVHAQSANLQEIDWIVS
YAYGYILDKEIVSRFRGRIINLHPSLLPWNKGRDPVFWSVWDETPKGVTI
HLIDEHVDTGDILVQEEIAFADEDTLLDCYNKANQAIEELFIREWENIVH
GRIAPYRQTAGGTLHFKADRDFYKNLNMTTVRELLALKRLCAEPKRGEKP
IDKTFHQLFEQQVEMTPDHVAVVDRGQSLTYKQLNERANQLAHHLRGKGV
KPDDQVAIMLDKSLDMIVSILAVMKAGGAYVPIDPDYPGERIAYMLADSS
AAILLTNALHEEKANGACDIIDVHDPDSYSENTNNLPHVNRPDDLVYVMY
TSGSTGLAKGVMIEHHNLVNFCEWYRPYFGVTPADKALVYSSFSFDGSAL
DIFTHLLAGAALHIVPSERKYDLDALNDYCNQEGITISYLPTGAAEQFMQ
MDNQSFRVVITGGDVLKKIERNGTYKLYNGYGPTECTIMVTMFEVDKPYA
NIPIGKPIDRTRILILDEALALQPIGVAGELFIVGEGLGRGYLNRPELTA
EKFIVHPQTGERMYRTGDRARFLPDGNIEFLGRLDNLVKIRGYRIEPGEI
EPFLMNHPLIELTTVLAKEQADGRKYLVGYYVAPEEIPHGELREWLGNDL
PDYMIPTYFVHMKAFPLTANGKVDRRALPDVQADVAPTDELEQQLAQVWS
HVLGIPQMGIDDHFLERGGDSIKVMQLIHQLKNIGLSLRYDQLFTHPTIR
QLKRLLTEQKQVSLEPLRELDEQAEYETSAVEKRMYIIQQQDVESIAYNV
VYTINFPLTVDTEQIRVALEQLVLRHEGLRSTYHMRGDEIVKRIVPRAEL
SFVRQTGEEESVQSLLAEQIKPFDLAKAPLLRAGVIETADKKVLWFDSHH
ILLDGLSKSILARELQALLGQQVLSPVEKTYKSFARWQNEWFASDEYEQQ
IAYWKTLLQGELPAVQLPTKKRPPQLTFDGAIQMYRVNPEITRKLKATAA
KHDLTLYMLMLTIVSIWLSKMNSDSNQVILGTVTDGRQHPDTRELLGMFV
NTLPLLLSIDHEESFLHNLQQVKAKLLPALQNQYVPFDKILEAARVKREG
NRHPLFDVMFMMQGAPETELESNMHHINAGISKFDLTLEVLERENGLNIV
FEYNTHLFDEGMILRMVAQFEHLLLQAVHGLDQQVKRFELVTEDEKRDLF
LRVNDTAKAYPNKLIMSMLEDWAAATPDKTALVFREQRVTYRELNERVNQ
LAHTLREKGVQPDDLVMLMAERSVEMMVAIFAVLKAGGAYLPIDPHSPAE
RIAYIFADSGAKLVLAQSPFVEKASMAEVVLDLNSASSYAADTSNPPLVN
QPGDLVYVMYTSGSTGKPKGVMIEHGALLNVLHGMQDEYPLLQDDAFLLK
TTYIFDISVAEIFGWVPGRGKLVILEPEAEKNPKAIWQAVVGAGITHINF
VPSMLIPFVEYLEGRTEANRLRYILACGEAMPDELVPKVYEVLPEVKLEN
IYGPTEATIYASRYSLAKGSQESPVPIGKPLPNYRMYIINRHGQLQPIGV
PGELCIAGASLARGYLNNPALTEEKFTPHPLEKGERIYRTGDLARYREDG
NIEYLGRMDHQVKIRGYRIELDEIRSKLIQEETIQDAVVVARNDQNGQAY
LCAYLLSEQEWTVGQLRELLRRELPEYMIPAHFVLLKQFPLTANGKLDRK
ALPEAAPRTELEATLAHIWGEVLGIERIGIRDNFFELGGDSIKGLQIASR
LQRINWTMVINHLFLYPTIEQIAPFVTSEQVVIEAAAEN

Ligand information

• Ligand ID: PNS
• InChI: InChI=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
• InChIKey: JDMUPRLRUUMCTL-VIFPVBQESA-N
• SMILES:
  CACTVS 3.341: CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
  ACDLabs 10.04: O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
  OpenEye OEToolkits 1.5.0: CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
  OpenEye OEToolkits 1.5.0: CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
  CACTVS 3.341: CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
• Formula: C11 H23 N2 O7 P S
• Name: 4'-PHOSPHOPANTETHEINE
• DrugBank: DB03912
• PDB chain: 6mfz Chain A Residue 1901

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6mfz Structures of a dimodular nonribosomal peptide synthetase reveal conformational flexibility.
• Resolution: 6.0 Å
• Binding residue (original residue number in PDB): R1106 S1760
• Binding residue (residue number reindexed from 1): R1098 S1741
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): T351 F371 T484 E485 K589 R594 K672
• Catalytic site (residue number reindexed from 1): T351 F371 T484 E485 K589 R594 K672

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0031177 phosphopantetheine binding

Biological Process

• GO:0009058 biosynthetic process

External links

• PDB: RCSB:6mfz, PDBe:6mfz, PDBj:6mfz
• PDBsum: 6mfz
• PubMed: 31699907
• UniProt: Q70LM7|LGRA_BREPA Linear gramicidin synthase subunit A (Gene Name=lgrA)