Structure of PDB 4b2g Chain B Binding Site BS01

Receptor Information
>4b2g Chain B (length=572) Species: 29760 (Vitis vinifera) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEKDAKALQFIEEMTRNADSVQERVLAEILSRNGETEYLKRFKLEGSTVR
ETFKSKIPVIKYEDLQPEIQRIANGDRSAILSAHPISEFLTSSGTSAGER
KLMPTIQEELDRRQMLYSLLMPVMNLYVPGLDKGKGLYFLFVKSETRTPG
GLLARPVLTSYYKSEHFKTRPYDPYNVYTSPNEAILCADSFQSMYTQMLC
GIYERKQVLRLGAVFASGLLRAIRFLQLNWHQLTHDIRTGTLSPKITDPS
VRNCVAGVLKPDPELADLVAGECSKDNWEGIITRIWPNTKYLDVIVTGAM
AQYIPTLDYYSGGLPLACTMYASSECYFGLNLNPMSKPSEVSYTIMPNMA
YFEFLPHEHSSIPLSRDSPPRLVDLAHVEVGKEYELVITTYAGLYRYRVG
DILRVTGFHNSAPQFHFVRRKNVLLSIDSDKTDEAELQKAVDNASKLLRE
VNTSVVEYTSFADTKTIPGHYVIYWELLVKDSANSPSDELLGQCCLAMEE
SLNSVYRQGRVADNSIGPLEIRVVKSGTFEELMDYAYKVPRCVNFTPIME
LLDSRVVSSHFSPALPHWTPAR
Ligand information
Ligand IDV1N
InChIInChI=1S/C19H21N6O7P/c20-16-13-17(23-8-22-16)25(9-24-13)18-14(26)15(27)19(31-18)32-33(28,29)30-6-5-10-7-21-12-4-2-1-3-11(10)12/h1-4,7-9,14-15,18-19,21,26-27H,5-6H2,(H,28,29)(H2,20,22,23)/t14-,15-,18-,19+/m1/s1
InChIKeyOLRAQXYDQRFQTA-RGCFKVTRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](O[P](O)(=O)OCCc4c[nH]c5ccccc45)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](O[P](O)(=O)OCCc4c[nH]c5ccccc45)[C@H](O)[C@H]3O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)CCOP(=O)(O)O[C@H]3[C@@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
ACDLabs 12.01O=P(O)(OC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OCCc5c4ccccc4nc5
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)CCOP(=O)(O)OC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
FormulaC19 H21 N6 O7 P
Name[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000098209517
PDB chain4b2g Chain B Residue 1600 [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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PDB4b2g Crystal Structure of an Indole-3-Acetic Acid Amido Synthetase from Grapevine Involved in Auxin Homeostasis.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S108 I310 T312 M335 A337 S338 S339 Y342 Y358 D416 F432 R435
Binding residue
(residue number reindexed from 1)		S93 I295 T297 M320 A322 S323 S324 Y327 Y343 D401 F417 R420
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016881 acid-amino acid ligase activity
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:4b2g, PDBe:4b2g, PDBj:4b2g
PDBsum4b2g
PubMed23136372
UniProtF6H697

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