Structure of PDB 8br1 Chain D Binding Site BS01

Receptor Information
>8br1 Chain D (length=397) Species: 28173 (Vibrio nigripulchritudo) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTYQSRDLVLEPIQHPKSIELGMPEVDQSVLAEVAERENVIIGVRPVDEK
SKSLIASKMYSSKGLFVKAKSSDWGPMSGFIPVDQSFAKASARRDLEKFN
EYAEQSILSGNAVSANLYLNQVRIEELVSKYESLTPLELDVDSGMYKTTA
TNGDQTIPFFLNKVTVDDKELWQVHYLREGELAPFKVIGDPVSKQPMTAD
YDLLTVMYTYGDLGPQDKVKQPLTWEQWKESVTYEDLSPKYKARYDNQAL
YEKQDGASLGMVSDRLKELKDVINTSLGRTDGLEMVHHGADDANPYAVMA
DNFPATFFVPKHFFDDDGLGEGKGSIQTYFNVNEQGAVVIQNPQEFSNFQ
QVAINASYRASLNDKWNSGLDSPLFTTKRKLSHDYLDARDEVAKKLG
Ligand information
Ligand ID3AT
InChIInChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1
InChIKeyNLIHPCYXRYQPSD-BAJZRUMYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3
OpenEye OEToolkits 1.7.5c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C[C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[C@H]3O
OpenEye OEToolkits 1.7.5c1nc(c2c(n1)n(cn2)C3C(CC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
FormulaC10 H16 N5 O12 P3
Name3'-DEOXYADENOSINE-5'-TRIPHOSPHATE;
CORDYCEPIN TRIPHOSPHATE
ChEMBLCHEMBL480329
DrugBankDB01860
ZINCZINC000013540909
PDB chain8br1 Chain D Residue 1101 [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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PDB8br1 Functional and structural insights into the multi-step activation and catalytic mechanism of bacterial ExoY nucleotidyl cyclase toxins bound to actin-profilin.
Resolution2.044 Å
Binding residue
(original residue number in PDB)		R510 K528 L530 K535 S536 K554 A664 D665 D667 M726 H753 G754 N759
Binding residue
(residue number reindexed from 1)		R45 K63 L65 K70 S71 K89 A199 D200 D202 M261 H288 G289 N294
Annotation score3
Enzymatic activity
Enzyme Commision number 4.6.1.1: adenylate cyclase.
Gene Ontology
Molecular Function
GO:0008294 calcium- and calmodulin-responsive adenylate cyclase activity
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Cellular Component
External links
PDB RCSB:8br1, PDBe:8br1, PDBj:8br1
PDBsum8br1
PubMed37747912
UniProtA0A9P1NJI6

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