Structure of PDB 4cid Chain A Binding Site BS02

Receptor Information
>4cid Chain A (length=497) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFSWMKKAIRTVTSSLKELYRTKLLPLEEHYRFGSFHSPALEDADFDGKP
MVLVAGQYSTGKTSFIQYLLEQEVPGSRVGPEPTTDCFVAVMHGETEGTV
PGNALNPFGNTFLNRFMCAQLPNQVLESISIIDTPGILSGSRGYDFPAVL
RWFAERVDLIILLFDAHKLEISDEFSEAIGALRGHEDKIRVVLNKADMVE
TQQLMRVYGALMWALGKVVGTPEVLRVYIGSFWSQPLLVPDNRRLFELEE
QDLFRDIQGLPRHAALRKLNDLVKRARLVRVHAYIISYLKKEMPTVFGKE
NKKKQLILKLPVIFAKIQLEHHISPGDFPDCQKMQELLMAHDFTKFHSLK
PKLLEALDDMLAQDIAKLMPLLRQEELESVEAGVAGGAFEGTRMGPFVDA
EWVVTKDKSKYDEIFYNLAPADGKLSGSKAKTWMVGTKLPNSVLGRIWKL
SDVDRDGMLDDEEFALASHLIEAKLEGHGLPTNLPRRLVPPSKRRQK
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 chain4cid Chain A Residue 1540 [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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PDB4cid Structural Insights Into Membrane Interaction and Caveolar Targeting of Dynamin-Like Ehd2.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		Y67 S68 G70 K71 T72 S73 V88 G89 T94 K220 S256 W258
Binding residue
(residue number reindexed from 1)		Y58 S59 G61 K62 T63 S64 V79 G80 T85 K195 S231 W233
Annotation score2
Enzymatic activity
Enzyme Commision number 3.6.5.5: dynamin GTPase.
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0005525 GTP binding
GO:0016787 hydrolase activity
GO:0019904 protein domain specific binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0006897 endocytosis
GO:0030866 cortical actin cytoskeleton organization
GO:0032456 endocytic recycling
GO:0072659 protein localization to plasma membrane
GO:0097320 plasma membrane tubulation
GO:1901741 positive regulation of myoblast fusion
GO:2001137 positive regulation of endocytic recycling
Cellular Component
GO:0005737 cytoplasm
GO:0005768 endosome
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0005901 caveola
GO:0010008 endosome membrane
GO:0015630 microtubule cytoskeleton
GO:0016020 membrane
GO:0045171 intercellular bridge
GO:0048471 perinuclear region of cytoplasm
GO:0055038 recycling endosome membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4cid, PDBe:4cid, PDBj:4cid
PDBsum4cid
PubMed24508342
UniProtQ8BH64|EHD2_MOUSE EH domain-containing protein 2 (Gene Name=Ehd2)

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