Structure of PDB 6hf7 Chain B Binding Site BS01

Receptor Information
>6hf7 Chain B (length=191) Species: 2186 (Methanothermococcus thermolithotrophicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNKLVVVTGVPGVGGTTITQKAMEKLSEEGINYKMVNFGTVMFEVAQEEN
LVEDRDQMRKLDPDTQKRIQKLAGRKIAEMVKESPVVVDTHSTIKTPKGY
LPGLPVWVLNELNPDIIIVVETSGDEILIRRLNDETRNRDLETTAGIEEH
QIMNRAAAMTYGVLTGATVKIIQNKNNLLDYAVEELISVLR
Ligand information
Ligand ID7MT
InChIInChI=1S/C20H25N5O4.Tb/c26-19(27)17-5-1-3-15(22-17)13-24-9-7-21-8-10-25(12-11-24)14-16-4-2-6-18(23-16)20(28)29;/h1-6,21H,7-14H2,(H,26,27)(H,28,29);/q;+7/p-2
InChIKeyJWLMJALAUZUFRC-UHFFFAOYSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2[n+]3c(c1)C(=O)O[Tb]34567[n+]8c(cccc8C(=O)O4)C[N+]59CC[NH+]6CC[N+]7(C2)CC9
CACTVS 3.385O=C1O[Tb]23OC(=O)c4cccc(CN5CCNCCN(CC5)Cc6cccc1[n+]26)[n+]34
FormulaC20 H23 N5 O4 Tb
NameTb-Xo4
ChEMBL
DrugBank
ZINC
PDB chain6hf7 Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hf7 Protein crystal structure determination with the crystallophore, a nucleating and phasing agent.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		G13 R131 D135 R138
Binding residue
(residue number reindexed from 1)		G12 R130 D134 R137
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.4.3: adenylate kinase.
Gene Ontology
Molecular Function
GO:0004017 adenylate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0016310 phosphorylation
GO:0046940 nucleoside monophosphate phosphorylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6hf7, PDBe:6hf7, PDBj:6hf7
PDBsum6hf7
PubMed31396026
UniProtP43410|KADA_METTL Adenylate kinase (Gene Name=adkA)

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