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Structure of PDB 4gr5 Chain B Binding Site BS01

Receptor Information >4gr5 Chain B (length=455) Species: 47763 (Streptomyces lydicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] HMSNPFEEYDGGHVVLTDALGRHSLWPAGIAVPAGWSVRHGTDSREGCLA HIEHHWTDLRPTGPGACVHELFEAQAARAPDAVALLHEADELTYGALNER ANRLAHRLVGLGVAPGTLVGVHLERGFDMVVALLAVLKAGGGYTMLDPQF PVERLALSLEDTGAPLLVTSRPLSGRLTGTTTLYVEDSDAPAGNLATGVG PEDVACVMFTSGSTGRPKGVMSPHRALTGTYLGQDYAGFGPDEVFLQCSP VSWDAFGLELFGALLFGARCVLQSGQNPDPLEIGELVARHGVTMLQLSAS LFNFLVDEVPEAFEGVRYAITGGEPASVPHVAKARRDHPALRLGNGYGPA ESMGFTTHHAVVAGDLSGTALPIGVPLAGKRAYVLDDDLKPAANGALGEL YVAGAGLAHGYVSRPALTAERFVADPFAGPGGERMYRTGDLARRRADGVL EYVGR

Ligand information Ligand ID APC InChI InChI=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 InChIKey CAWZRIXWFRFUQB-IOSLPCCCSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 c1nc(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 3.341 Nc1ncnc2n(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 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N ACDLabs 10.04 O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O Formula C11 H18 N5 O12 P3 Name DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER; ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE ChEMBL CHEMBL132722 DrugBank DB02596 ZINC ZINC000008295117 PDB chain 4gr5 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 4gr5 Structural Basis of the Interaction of MbtH-like Proteins, Putative Regulators of Nonribosomal Peptide Biosynthesis, with Adenylating Enzymes. Resolution 1.92 Å Binding residue (original residue number in PDB) K227 W262 G332 E333 P334 G355 Y356 P358 D449 Y461 R464 Binding residue (residue number reindexed from 1) K218 W253 G323 E324 P325 G346 Y347 P349 D440 Y452 R455 Annotation score 1

Enzymatic activity Catalytic site (original residue number in PDB) T219 T239 A359 E360 Catalytic site (residue number reindexed from 1) T210 T230 A350 E351 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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