Structure of PDB 1clu Chain A Binding Site BS01

Receptor Information
>1clu Chain A (length=160) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTEYKLVVVGAPGVGKSALTIQLIQNHFVDEDSYRKQVVIDGETCLLDIL
DTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHQYREQIKRVKDS
DDVPMVLVGNKCDLAARTVESRQAQDLARSYGIPYIETSAKTRQGVEDAF
YTLVREIRQH
Ligand information
Ligand IDDBG
InChIInChI=1S/C23H27N8O13P3/c24-13-8-12(17(32)11-4-2-1-3-5-11)6-7-14(13)29-45(36,37)30-46(38,39)44-47(40,41)42-9-15-18(33)19(34)22(43-15)31-10-26-16-20(31)27-23(25)28-21(16)35/h1-8,10,15,18-19,22,33-34H,9,24H2,(H,40,41)(H3,25,27,28,35)(H4,29,30,36,37,38,39)/t15-,18-,19-,22-/m1/s1
InChIKeyMXYGEAAJPIMEHV-CIVUBGFFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)c2ccc(c(c2)N)NP(=O)(NP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4N=C(NC5=O)N)O)O)O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(=O)Nc4ccc(cc4N)C(=O)c5ccccc5)[CH](O)[CH]3O
ACDLabs 10.04O=C(c1ccccc1)c2ccc(c(N)c2)NP(=O)(O)NP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c4N=C(N)NC3=O)C(O)C5O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)c2ccc(c(c2)N)N[P@@](=O)(N[P@](=O)(O)O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4N=C(NC5=O)N)O)O)O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)N[P@](O)(=O)Nc4ccc(cc4N)C(=O)c5ccccc5)[C@@H](O)[C@H]3O
FormulaC23 H27 N8 O13 P3
Name3-AMINOBENZOPHENONE-4-YL-AMINOHYDROXYPHOSPHINYLAMINOPHOSPHONIC ACID-GUANYLATE ESTER;
DABP-GPPNHP
ChEMBL
DrugBank
ZINCZINC000058632930
PDB chain1clu Chain A Residue 167 [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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PDB1clu Guanosine triphosphatase stimulation of oncogenic Ras mutants.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		P12 G13 G15 K16 S17 A18 F28 V29 D30 N116 K117 D119 S145 A146
Binding residue
(residue number reindexed from 1)		P12 G13 G15 K16 S17 A18 F28 V29 D30 N110 K111 D113 S139 A140
Annotation score2
Binding affinityMOAD: Kd=5.4nM
PDBbind-CN: -logKd/Ki=8.27,Kd=5.4nM
Enzymatic activity
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:0007165 signal transduction
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1clu, PDBe:1clu, PDBj:1clu
PDBsum1clu
PubMed10359839
UniProtP01112|RASH_HUMAN GTPase HRas (Gene Name=HRAS)

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