Structure of PDB 4r9u Chain D Binding Site BS02

Receptor Information
>4r9u Chain D (length=248) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIVMQLQDVAESTRLGPLSGEVRAGEILHLVGPNGAGKSTLLARMAGMTS
GKGSIQFAGQPLEAWSATKLALHRAYLSQQQTPPFATPVWHYLTLHQHDK
TRTELLNDVAGALALDDKLGRSTNQLSGGEWQRVRLAAVVLQITPQANPA
GQLLLLDQPMCSLDVAQQSALDKILSALSQQGLAIVMSSHDLNHTLRHAH
RAWLLKGGKMLASGRREEVLTPPNLAQAYGMNFRRLDIEGHRMLISTI
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain4r9u Chain D Residue 301 [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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PDB4r9u Structure of AMP-PNP-bound BtuCD and mechanism of ATP-powered vitamin B12 transport by BtuCD-F.
Resolution2.785 Å
Binding residue
(original residue number in PDB)		R15 N35 G38 K39 S40 T41 Q80
Binding residue
(residue number reindexed from 1)		R14 N34 G37 K38 S39 T40 Q79
Annotation score3
Enzymatic activity
Enzyme Commision number 7.6.2.8: ABC-type vitamin B12 transporter.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0015420 ABC-type vitamin B12 transporter activity
GO:0016887 ATP hydrolysis activity
GO:0042626 ATPase-coupled transmembrane transporter activity
Biological Process
GO:0015889 cobalamin transport
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0019898 extrinsic component of membrane
GO:0043190 ATP-binding cassette (ABC) transporter complex
GO:1990191 cobalamin transport complex
GO:1990193 BtuCD complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4r9u, PDBe:4r9u, PDBj:4r9u
PDBsum4r9u
PubMed25402482
UniProtP06611|BTUD_ECOLI Vitamin B12 import ATP-binding protein BtuD (Gene Name=btuD)

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