Structure of PDB 2bme Chain A Binding Site BS01

Receptor Information
>2bme Chain A (length=176) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SETYDFLFKFLVIGNAGTGKSCLLHQFIEKKFKDDSNHTIGVEFGSKIIN
VGGKYVKLQIWDTAGQERFRSVTRSYYRGAAGALLVYDITSRETYNALTN
WLTDARMLASQNIVIILCGNKKDLDADREVTFLEASRFAQENELMFLETS
ALTGENVEEAFVQCARKILNKIESGE
Ligand information
Ligand IDGNP
InChIInChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1
InChIKeyUQABYHGXWYXDTK-UUOKFMHZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[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=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
FormulaC10 H17 N6 O13 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
ChEMBLCHEMBL1233085
DrugBankDB02082
ZINCZINC000037868676
PDB chain2bme Chain A Residue 1180 [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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PDB2bme High Resolution Crystal Structures of Human Rab4A in its Active and Inactive Conformations.
Resolution1.57 Å
Binding residue
(original residue number in PDB)		A19 G20 G22 K23 S24 C25 F35 S39 H41 T42 G68 N123 K124 D126 L127 S153 A154 L155
Binding residue
(residue number reindexed from 1)		A16 G17 G19 K20 S21 C22 F32 S36 H38 T39 G65 N120 K121 D123 L124 S150 A151 L152
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) Q69
Catalytic site (residue number reindexed from 1) Q66
Enzyme Commision number 3.6.5.2: small monomeric GTPase.
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding
Biological Process
GO:0032482 Rab protein signal transduction

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Molecular Function
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Biological Process
External links
PDB RCSB:2bme, PDBe:2bme, PDBj:2bme
PDBsum2bme
PubMed15907487
UniProtP20338|RAB4A_HUMAN Ras-related protein Rab-4A (Gene Name=RAB4A)

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