Structure of PDB 6he0 Chain A Binding Site BS01

Receptor Information
>6he0 Chain A (length=477) Species: 391953 (Aquincola tertiaricarbonis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGMEEWNFPVEYDENYLPPADSRYWFPRRETMPAAERDKAILGRLQQVCQ
YAWEHAPFYRRKWEEAGFQPSQLKSLEDFEARVPVVKKTDLRESQAAHPP
FGDYVCVPNSEIFHVHGTSGTTGRPTAFGIGRADWRAIANAHARIMWGMG
IRPGDLVCVAAVFSLYMGSWGALAGAERLRAKAFPFGAGAPGMSARLVQW
LDTMKPAAFYGTPSYAIHLAEVAREEKLNPRNFGLKCLFFSGEPGASVPG
VKDRIEEAYGAKVYDCGSMAEMSPFMNVAGTEQSNDGMLCWQDIIYTEVC
DPANMRRVPYGQRGTPVYTHLERTSQPMIRLLSGDLTLWTNDENPCGRTY
PRLPQGIFGRIDDMFTIRGENIYPSEIDAALNQMSGYGGEHRIVITRESA
MDELLLRVEPSESVHAAGAAALETFRTEASHRVQTVLGVRAKVELVAPNS
IARTDKARRVIDDREVFRALNQQLQSS
Ligand information
Ligand ID8LE
InChIInChI=1S/C14H20N5O9P/c1-14(2,23)13(22)28-29(24,25)26-3-6-8(20)9(21)12(27-6)19-5-18-7-10(15)16-4-17-11(7)19/h4-6,8-9,12,20-21,23H,3H2,1-2H3,(H,24,25)(H2,15,16,17)/t6-,8-,9-,12-/m1/s1
InChIKeyWJCYMTFWIDDQPQ-WOUKDFQISA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(O)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
CACTVS 3.385CC(C)(O)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.6CC(C)(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O
OpenEye OEToolkits 2.0.6CC(C)(C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O
FormulaC14 H20 N5 O9 P
Name[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 2-methyl-2-oxidanyl-propanoate
ChEMBL
DrugBank
ZINC
PDB chain6he0 Chain A Residue 1001 [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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PDB6he0 Structures of 2-Hydroxyisobutyric Acid-CoA Ligase Reveal Determinants of Substrate Specificity and Describe a Multi-Conformational Catalytic Cycle.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		S239 G240 E241 P242 G265 S266 M267 A268 D333 I355 N369
Binding residue
(residue number reindexed from 1)		S241 G242 E243 P244 G267 S268 M269 A270 D335 I357 N371
Annotation score1
Enzymatic activity
Enzyme Commision number 6.2.1.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016874 ligase activity

View graph for
Molecular Function
External links
PDB RCSB:6he0, PDBe:6he0, PDBj:6he0
PDBsum6he0
PubMed31145912
UniProtI3VE75

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