Structure of PDB 6he2 Chain A Binding Site BS02

Receptor Information
>6he2 Chain A (length=460) Species: 391953 (Aquincola tertiaricarbonis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHSGMEEWNFPVEYDENYLPPADSRYWFPRRETMPAAERDKAILGRLQQ
VCQYAWEHAPFYRRKWEEAGFQPSQLKSLEDFEARVPVVKKTDLRESQAA
HPPFGDYVCVPNSEIFHVHGTSRPTAFGIGRADWRAIANAHARIMWGMGI
RPGDLVCVAAVFSLYMGSWGALAGAERLRAKAFPFGAGAPGMSARLVQWL
DTMKPAAFYGTPSYAIHLAEVAREEKLNPRNFGLKCLFFSGEPGASVPGV
KDRIEEAYGAKVYDCGSMAEMSPFMNVAGTEQSNDGMLCWQDIIYTEVCD
PANMRRVPYGQRGTPVYTHLERTSQPMIRLLSGDLTLWTNDENPCGRTYP
RLPQGIFGRIDDMFTIRGENIYPSEIDAALNQMSGYGGEHRIVITRMDEL
LLRVEPSESVHAAGAAALETFRTEASHRVQTVLGVRAKVELVAPNSIART
DFKARRVIDD
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 chain6he2 Chain A Residue 502 [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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PDB6he2 Structures of 2-Hydroxyisobutyric Acid-CoA Ligase Reveal Determinants of Substrate Specificity and Describe a Multi-Conformational Catalytic Cycle.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S239 G240 E241 P242 S266 A268 F273 D333 I355
Binding residue
(residue number reindexed from 1)		S240 G241 E242 P243 S267 A269 F274 D334 I356
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:6he2, PDBe:6he2, PDBj:6he2
PDBsum6he2
PubMed31145912
UniProtI3VE75

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