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Structure of PDB 1w25 Chain B Binding Site BS02

Receptor Information >1w25 Chain B (length=454) Species: 190650 (Caulobacter vibrioides CB15) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] SARILVVDDIEANVRLLEAKLTAEYYEVSTAMDGPTALAMAARDLPDIIL LDVMMPGMDGFTVCRKLKDDPTTRHIPVVLITALDGRGDRIQGLESGASD FLTKPIDDVMLFARVRSLTRFKLVIDELRQREASGRRMGVIAGAAARLDG LGGRVLIVDDNERQAQRVAAELGVEHRPVIESDPEKAKISAGGPVDLVIV NAAAKNFDGLRFTAALRSEERTRQLPVLAMVDPDDRGRMVKALEIGVNDI LSRPIDPQELSARVKTQIQRKRYTDYLRNNLDHSLELAVTDQLTGLHNRR YMTGQLDSLVKRATLGGDPVSALLIDIDFFKKINDTFGHDIGDEVLREFA LRLASNVRAIDLPCRYGGEEFVVIMPDTALADALRIAERIRMHVSGSPFT VAHGREMLNVTISIGVSATAGEGDTPEALLKRADEGVYQAKASGRNAVVG KAAH

Ligand information Ligand ID C2E InChI InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 InChIKey PKFDLKSEZWEFGL-MHARETSRSA-N SMILES Software SMILES ACDLabs 11.02 O=C7NC(=Nc1c7ncn1C6OC5COP(=O)(OC4C(OC(n2c3N=C(N)NC(=O)c3nc2)C4O)COP(=O)(O)OC5C6O)O)N OpenEye OEToolkits 1.7.0 c1nc2c(n1C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O)OC(C5O)n6cnc7c6N=C(NC7=O)N)O)O)N=C(NC2=O)N OpenEye OEToolkits 1.7.0 c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O)(O[C@@H]5[C@@H](CO[P@@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6N=C(NC7=O)N)O)O)N=C(NC2=O)N CACTVS 3.352 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]3O)n6cnc7C(=O)NC(=Nc67)N CACTVS 3.352 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[C@H]3O)n6cnc7C(=O)NC(=Nc67)N Formula C20 H24 N10 O14 P2 Name 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one); c-di-GMP; Cyclic diguanosine monophosphate ChEMBL CHEMBL1231573 DrugBank ZINC ZINC000072319544 PDB chain 1w25 Chain B Residue 503 [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 1w25 Structural Basis of Activity and Allosteric Control of Diguanylate Cyclase Resolution 2.7 Å Binding residue (original residue number in PDB) R178 R359 D362 D383 I387 R390 Binding residue (residue number reindexed from 1) R177 R358 D361 D382 I386 R389 Annotation score 4 Binding affinity Manual survey: Ki=0.5uM (15569936)

Enzymatic activity Enzyme Commision number 2.7.7.65: diguanylate cyclase.

Gene Ontology Molecular Function GO:0005525 GTP binding GO:0016740 transferase activity GO:0046872 metal ion binding GO:0052621 diguanylate cyclase activity

	Biological Process
GO:0000160	phosphorelay signal transduction system
GO:0030154	cell differentiation
GO:0043709	cell adhesion involved in single-species biofilm formation
GO:1902201	negative regulation of bacterial-type flagellum-dependent cell motility

	Cellular Component
GO:0005737	cytoplasm
GO:0005886	plasma membrane

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