Structure of PDB 6he2 Chain B Binding Site BS01

Receptor Information
>6he2 Chain B (length=430) Species: 391953 (Aquincola tertiaricarbonis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HSGMEEWNFPVEYDENYLPPADSRYWFPRRETMPAAERDKAILGRLQQVC
QYAWEHAPFYRRKWEEAGFQPSQLKSLEDFEARVPVVKKTDLRESQAAHP
PFGDYVCVPNSEIFHVHGTSGRPTAFGIGRADWRAIANAHARIMWGMGIR
PGDLVCVAAVFSLYMGSWGALAGAERLRAKAFPFGAGAPGMSARLVQWLD
TMKPAAFYGTPSYAIHLAEVAREEKLNPRNFGLKCLFFSGEPGASVPGVK
DRIEEAYGAKVYDCGSMAEMSPFMNVAGTEQSNDGMLCWQDIIYTEVCDP
ANMRRVPYGQRGTPVYTHLERTSQPMIRLLSGDLTLWTNDENPCGRTYPR
LPQGIFGRIDDMFTIRGENIYPSEIDAALNQMSGYGGEHRIVLLLRVEPS
ESVHAAGAAALETFRTEASHRVQTVLGVRA
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain6he2 Chain B Residue 501 [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)		K86 G240 E241 P242 C264 S266 M267 A268 E269 D333 I355
Binding residue
(residue number reindexed from 1)		K89 G240 E241 P242 C264 S266 M267 A268 E269 D333 I355
Annotation score4
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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