Structure of PDB 1amu Chain A Binding Site BS02
Receptor Information
>1amu Chain A (length=509) Species:
1393
(Brevibacillus brevis) [
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GTHEEEQYLFAVNNTKAEYPRDKTIHQLFEEQVSKRPNNVAIVCENEQLT
YHELNVKANQLARIFIEKGIGKDTLVGIMMEKSIDLFIGILAVLKAGGAY
VPIDIEYPKERIQYILDDSQARMLLTQKHLVHLIHNIQFNGQVEIFEEDT
IKIREGTNLHVPSKSTDLAYVIYTSPKGTMLEHKGISNLKVFFENSLNVT
EKDRIGQFASISFDASVWEMFMALLTGASLYIILKDTINDFVKFEQYINQ
KEITVITLPPTYVVHLDPERILSIQTLITAGSATSPSLVNKWKEKVTYIN
AYGPTETTICATTWVATKETIGHSVPIGAPIQNTQIYIVDENLQLKSVGE
AGELCIGGEGLARGYWKRPELTSQKFVDNPFVPGEKLYKTGDQARWLSDG
NIEYLGRIDNQVKIRGHRVELEEVESILLKHMYISETAVSVHKDHQEQPY
LCAYFVSEKHIPLEQLRQFSSEELPTYMIPSYFIQLDKMPLTSNGKIDRK
QLPEPDLTF
Ligand information
Ligand ID
AMP
InChI
InChI=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
InChIKey
UDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
Software
SMILES
CACTVS 3.370
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
Formula
C10 H14 N5 O7 P
Name
ADENOSINE MONOPHOSPHATE
ChEMBL
CHEMBL752
DrugBank
DB00131
ZINC
ZINC000003860156
PDB chain
1amu Chain A Residue 567 [
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Receptor-Ligand Complex Structure
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PDB
1amu
Structural basis for the activation of phenylalanine in the non-ribosomal biosynthesis of gramicidin S.
Resolution
1.9 Å
Binding residue
(original residue number in PDB)
T190 G302 S303 A304 A322 Y323 T326 D413 Y425 K517
Binding residue
(residue number reindexed from 1)
T174 G281 S282 A283 A301 Y302 T305 D392 Y404 K496
Annotation score
5
Enzymatic activity
Catalytic site (original residue number in PDB)
T190 L210 T326 E327 K434 R439 K517
Catalytic site (residue number reindexed from 1)
T174 L189 T305 E306 K413 R418 K496
Enzyme Commision number
5.1.1.11
: phenylalanine racemase (ATP-hydrolyzing).
External links
PDB
RCSB:1amu
,
PDBe:1amu
,
PDBj:1amu
PDBsum
1amu
PubMed
9250661
UniProt
P0C061
|GRSA_ANEMI Gramicidin S synthase 1 (Gene Name=grsA)
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