Structure of PDB 5wm6 Chain A Binding Site BS01

Receptor Information
>5wm6 Chain A (length=535) Species: 1649596 (Streptomyces gandocaensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMLDGWVPWPESFARRYRAAGYWEGRPLDRLLRERAAADPDRIALVDAA
GDRWTYAELDRHADRQAAGLRRLGIGAGDRVVVQLPNTDAFVVLFFALLR
AGAVPVLTLPAHRESEIVHVAETAGATAYVIPDVLDGFDHRALARAARKA
VPSIEHVLVAGEAAEFTALADVDAAPVPLAEPDPGDVALLLLSGGTTGKP
KLIPRTHDDYTYNVRASAEVCGFDSDTVYLVVLPTAHNFALACPGLLGTL
MVGGTVVLAPTPSPEDAFELIEREKVTATAVVPPVALLWLDAVEWEDADL
SSLRLLQVGGSKLGAEPAARVRPALGCTLQQVFGMAEGLLNYTRLDDPSD
LVIQTQGRPLSPDDEIRVVDEDGRDVAPGETGELLTRGPYTLRGYYRAPE
HNARTFSDDGFYRTGDLVRVLPSGHLVVEGRAKDQINRGGDKISAEELEN
HIMAHPGVHDAAVVGMPDATMGERTCACLVPRAGRSAPAQRELAAFLTDR
GVAAYKLPDRVEVMDAFPRTSVGKTDKKELGRRIA
Ligand information
Ligand IDOOB
InChIInChI=1S/C17H18N5O8P/c18-14-11-15(20-7-19-14)22(8-21-11)16-13(24)12(23)10(29-16)6-28-31(26,27)30-17(25)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,23-24H,6H2,(H,26,27)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1
InChIKeyPTJTVELTWZMHPG-XNIJJKJLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)c4ccccc4)[C@@H](O)[C@H]3O
ACDLabs 12.01C(=O)(OP(=O)(O)OCC1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)c4ccccc4
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)c4ccccc4)[CH](O)[CH]3O
FormulaC17 H18 N5 O8 P
Name5'-O-[(R)-(benzoyloxy)(hydroxy)phosphoryl]adenosine
ChEMBL
DrugBank
ZINCZINC000004097115
PDB chain5wm6 Chain A Residue 601 [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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PDB5wm6 A Defined and Flexible Pocket Explains Aryl Substrate Promiscuity of the Cahuitamycin Starter Unit-Activating Enzyme CahJ.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F257 G328 S329 K330 V350 F351 G352 M353 A354 D434 K451 K460
Binding residue
(residue number reindexed from 1)		F239 G310 S311 K312 V332 F333 G334 M335 A336 D416 K433 K442
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S211 N231 H255 A354 E355 N455 K460 K542
Catalytic site (residue number reindexed from 1) S193 N213 H237 A336 E337 N437 K442 K524
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0016874 ligase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:5wm6, PDBe:5wm6, PDBj:5wm6
PDBsum5wm6
PubMed29742306
UniProtA0A140DJY3

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