Structure of PDB 3w6n Chain A Binding Site BS01

Receptor Information
>3w6n Chain A (length=337) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPMEALIPVINKLQDVFNTVGADIIQLPQIVVVGTQSSGKSSVLESLVGR
DLLPRGTGIVTRRPLILQLVHVSQEEEWGKFLHTKNKLYTDFDEIRQEIE
NETERISGNNKGVSPEPIHLKIFSPNVVNLTLVDLPGMTKVPVGDQPKDI
ELQIRELILRFISNPNSIILAVTAANTDMATSEALKISREVDPDGRRTLA
VITKLDLMDAGTDAMDVLMGRVIPVKLGIIGVVNRSQLDINNKKSVTDSI
RDEYAFLQKKYPSLANRNGTKYLARTLNRLLMHHIRDCLPELKTRINVLA
AQYQSLLNSRRKEAADMLKALQGASQIIAEIRETHLW
Ligand information
Ligand IDGNH
InChIInChI=1S/C10H16N6O10P2/c11-10-14-7-4(8(19)15-10)13-2-16(7)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(12,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H3,12,20,21)(H3,11,14,15,19)/t3-,5-,6-,9-/m1/s1
InChIKeyZGPDMUBRWRJAQQ-UUOKFMHZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](N)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](N)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(N)O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(N)O)O)O)N=C(NC2=O)N
FormulaC10 H16 N6 O10 P2
NameAMINOPHOSPHONIC ACID-GUANYLATE ESTER
ChEMBL
DrugBankDB02623
ZINC
PDB chain3w6n Chain A Residue 801 [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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PDB3w6n Crystal structure of GTPase domain fused with minimal stalks from human dynamin-1-like protein (Dlp1) in complex with several nucleotide analogues
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S35 G37 K38 S39 S40 R53 G54 K216 D218 L219 V245 N246 R247 S248 Q249
Binding residue
(residue number reindexed from 1)		S37 G39 K40 S41 S42 R55 G56 K204 D206 L207 V233 N234 R235 S236 Q237
Annotation score3
Enzymatic activity
Enzyme Commision number 3.6.5.5: dynamin GTPase.
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding

View graph for
Molecular Function
External links
PDB RCSB:3w6n, PDBe:3w6n, PDBj:3w6n
PDBsum3w6n
PubMed
UniProtO00429|DNM1L_HUMAN Dynamin-1-like protein (Gene Name=DNM1L)

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