Structure of PDB 6he2 Chain A Binding Site BS03

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 IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain6he2 Chain A Residue 503 [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)		G187 G190 S192 S212 Y213 H216
Binding residue
(residue number reindexed from 1)		G188 G191 S193 S213 Y214 H217
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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