Structure of PDB 8qvz Chain E Binding Site BS01

Receptor Information

>8qvz Chain E (length=155) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GHMTGAHERTFLAVKPDGVQRRLVGEIVRRFERKGFKLVALKLVQASEEL
LREHYAELRERPFYGRLVKYMASGPVVAMVWQGLDVVRTSRALIGATNPA
DAPPGTIRGDFCIEVGKNLIHGSDSVESARREIALWFRADELLCWEDSAG
HWLYE

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 E 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 V129 N132 H135
Binding residue (residue number reindexed from 1)	K15 Y55 F63 V115 N118 H121
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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