Structure of PDB 6ulz Chain A Binding Site BS01

Receptor Information
>6ulz Chain A (length=585) 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
MDNQSFRVVITGGDVLKKIERNGTYKLYNGYGMTECTIMVTMFEVDKPYA
NIPIGKPIDRTRILILDEALALQPIGVAGELFIVGEGLGRGYLNRPELTA
EKFIVHPQTGERMYRTGDRARFLPDGNIEFLGRLD
Ligand information
Ligand IDAPC
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
InChIKeyCAWZRIXWFRFUQB-IOSLPCCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O)OP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)C[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
FormulaC11 H18 N5 O12 P3
NameDIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER;
ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL132722
DrugBankDB02596
ZINCZINC000008295117
PDB chain6ulz Chain A Residue 704 [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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PDB6ulz Structural basis of keto acid utilization in nonribosomal depsipeptide synthesis.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		T351 G463 D464 Y481 G482 D568 F580
Binding residue
(residue number reindexed from 1)		T351 G463 D464 Y481 G482 D568 F580
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T351 F371 T484 E485
Catalytic site (residue number reindexed from 1) T351 F371 T484 E485
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0009058 biosynthetic process

View graph for
Biological Process
External links
PDB RCSB:6ulz, PDBe:6ulz, PDBj:6ulz
PDBsum6ulz
PubMed32066969
UniProtQ70LM7|LGRA_BREPA Linear gramicidin synthase subunit A (Gene Name=lgrA)

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