Structure of PDB 8spg Chain A Binding Site BS01

Receptor Information
>8spg Chain A (length=852) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPQDRLFAGQIDRMDRFALRYRARKYSSEQFRMPYSGLRGQRTSLIPHQL
NIAHDVGRRHAPRVLLADEVGLGKTIEAGMILHQQLLSGAAERVLIIVPE
TLQHQWLVEMLRRFNLRFALFDDERYANPFDTEQLVICSLDFARRSKQRL
EHLCEAEWDLLVVDEAHHLVWSEDAPSREYQAIEQLAEHVPGVLLLTATP
EQLGMESHFARLRLLDPNRFHDFAQFVEEQKNYRPVADAVAMLLAGNKLS
NDELNMLGEMIGEQDIEPLLQAANSDSEDAQSARQELVSMLMDRHGTSRV
LFRNTRNGVKGFPKRELHTIKLPLPTQYQTAIKVSGIMGARKSAEDRARD
MLYPERIYQEFEGDNATWWNFDPRVEWLMGYLTSHRSQKVLVICAKAATA
LQLEQVLREREGIRAAVFHEGMSIIERDRAAAWFAEEDTGAQVLLCSEIG
SEGRNFQFASHMVMFDLPFNPDLLEQRIGRLDRIGQAHDIQIHVPYLEKT
AQSVLVRWYHEGLDAFEHTCPTGRTIYDSVYNDLINYLASPDQTEGFDDL
IKNCREQHEALKAQLEQGRDRLLEIHSNGGEKAQALAESIEEQDDDTNLI
AFAMNLFDIIGINQDDRGDNMIVLTPSDHMLVPDFPGLSEDGITITFDRE
VALAREDAQFITWEHPLIRNGLDLILSGDTGSSTISLLKNKALPVGTLLV
ELIYVVEAQAPKQLQLNRFLPPTPVRMLLDKNGNNLAAQVEFETFNRQLN
AVNRHTGSKLVNAVQQDVHAILQLGEAQIEKSARALIDAARNEADEKLSA
ELSRLEALRAVNPNIRDDELTAIESNRQQVMESLDQAGWRLDALRLIVVT
HQ
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain8spg Chain A Residue 1001 [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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PDB8spg Crystal structure of N-terminally truncated Escherichia coli RapA in complex with MgADP
Resolution2.1 Å
Binding residue
(original residue number in PDB)		T152 S153 Q158 G180 G182 K183 T184 I185 E218 R222 G569 N571 R599
Binding residue
(residue number reindexed from 1)		T43 S44 Q49 G71 G73 K74 T75 I76 E109 R113 G453 N455 R483
Annotation score4
External links
PDB RCSB:8spg, PDBe:8spg, PDBj:8spg
PDBsum8spg
PubMed
UniProtP60240|RAPA_ECOLI RNA polymerase-associated protein RapA (Gene Name=rapA)

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