Structure of PDB 8qvz Chain F Binding Site BS01

Receptor Information

>8qvz Chain F (length=152) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TGAHERTFLAVKPDGVQRRLVGEIVRRFERKGFKLVALKLVQASEELLRE
HYAELRERPFYGRLVKYMASGPVVAMVWQGLDVVRTSRALIGATNPADAP
PGTIRGDFCIEVGKNLIHGSDSVESARREIALWFRADELLCWEDSAGHWL
YE

Ligand information

Ligand ID

CMP

InChI

InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

InChIKey

IVOMOUWHDPKRLL-KQYNXXCUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(O4)O)O)N
ACDLabs 10.04	O=P3(OCC4OC(n1c2ncnc(N)c2nc1)C(O)C4O3)O
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O4)O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]4[C@H]3O

Formula

C10 H12 N5 O6 P

Name

ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE;
CYCLIC AMP;
CAMP

PDB chain

8qvz Chain F Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8qvz Mechanistic Insights into Substrate Recognition of Human Nucleoside Diphosphate Kinase C Based on Nucleotide-Induced Structural Changes
Resolution	1.774 Å
Binding residue (original residue number in PDB)	K29 Y69 F77 L81 T111 V129 N132 H135
Binding residue (residue number reindexed from 1)	K12 Y52 F60 L64 T94 V112 N115 H118
Annotation score	2

External links

PDB	RCSB:8qvz, PDBe:8qvz, PDBj:8qvz
PDBsum	8qvz
PubMed
UniProt	Q13232\|NDK3_HUMAN Nucleoside diphosphate kinase 3 (Gene Name=NME3)

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