Structure of PDB 4gr5 Chain C Binding Site BS01

Receptor Information
>4gr5 Chain C (length=457) Species: 47763 (Streptomyces lydicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNPFEEYDGGHVVLTDALGRHSLWPAGIAVPAGWSVRHGTDSREGCLAHI
EHHWTDLRPTGPAVERAPAGACVHELFEAQAARAPDAVALLHEADELTYG
ALNERANRLAHRLVGLGVAPGTLVGVHLERGFDMVVALLAVLKAGGGYTM
LDPQFPVERLALSLEDTGAPLLVTSRPLSGRLTGTTTLYVEDPAGNLATG
VGPEDVACVMFTSGSTGRPKGVMSPHRALTGTYLGQDYAGFGPDEVFLQC
SPVSWDAFGLELFGALLFGARCVLQSGQNPDPLEIGELVARHGVTMLQLS
ASLFNFLVDEVPEAFEGVRYAITGGEPASVPHVAKARRDHPALRLGNGYG
PAESMGFTTHHAVVAGDLSGTALPIGVPLAGKRAYVLDDDLKPAANGALG
ELYVAGAGLAHGYVSRPALTAERFVADPFAGPGGERMYRTGDLARRRADG
VLEYVGR
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 chain4gr5 Chain C Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gr5 Structural Basis of the Interaction of MbtH-like Proteins, Putative Regulators of Nonribosomal Peptide Biosynthesis, with Adenylating Enzymes.
Resolution1.92 Å
Binding residue
(original residue number in PDB)		K227 W262 G332 E333 P334 N354 G355 Y356 P358 D449 R464
Binding residue
(residue number reindexed from 1)		K220 W255 G325 E326 P327 N347 G348 Y349 P351 D442 R457
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T219 T239 A359 E360
Catalytic site (residue number reindexed from 1) T212 T232 A352 E353
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008168 methyltransferase activity
GO:0031177 phosphopantetheine binding
Biological Process
GO:0043041 amino acid activation for nonribosomal peptide biosynthetic process
GO:0044550 secondary metabolite biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4gr5, PDBe:4gr5, PDBj:4gr5
PDBsum4gr5
PubMed23192349
UniProtD1GLU5

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