Structure of PDB 4gxq Chain B Binding Site BS01

Receptor Information
>4gxq Chain B (length=506) Species: 258594,266265 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNANLFARLFDKLDDPHKLAIETAAGDKISYAELVARAGRVANVLVARGL
QVGDRVAAQTEKSVEALVLYLATVRAGGVYLPLNTAYTLHELDYFITDAE
PKIVVCDPSKRDGIAAIAAKVGATVETLGPDGRGSLTDAAAGASEAFATI
DRGADDLAAILYTSGTTGRSKGAMLSHDNLASNSLTLVDYWRFTPDDVLI
HALPIYHTHGLFVASNVTLFARGSMIFLPKFDPDKILDLMARATVLMGVP
TFYTRLLQSPRLTKETTGHMRLFISGSAPLLADTHREWSAKTGHAVLERY
GMTETNMNTSNPYDGDRVPGAVGPALPGVSARVTDPETGKELPRGDIGMI
EVKGPNVFKGYWRMPEKTKSEFRDDGFFITGDLGKIDERGYVHILGRGKD
LVITGGFNVYPKEIESEIDAMPGVVESAVIGVPHADFGEGVTAFVVLKRE
FAPSEILAEELKAFVKDRLAKFKMPKKVIFVDDLPRNTMGAVQKNVLRET
YKDIYK
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain4gxq Chain B Residue 601 [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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PDB4gxq Structural Insights into the Substrate Specificity of the Rhodopseudomonas palustris Protein Acetyltransferase RpPat: IDENTIFICATION OF A LOOP CRITICAL FOR RECOGNITION BY RpPat.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T163 S164 G165 T166 T167 X171 H207 S277 A278 P279 E298 M302 T303 D382 R397
Binding residue
(residue number reindexed from 1)		T163 S164 G165 T166 T167 X171 H207 S277 A278 P279 E298 M302 T303 D382 R397
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T163 N183 H207 T303 E304 I403 N408 A491
Catalytic site (residue number reindexed from 1) T163 N183 H207 T303 E304 I403 N408 A491
Enzyme Commision number 6.2.1.-
6.2.1.25: benzoate--CoA ligase.
External links