Structure of PDB 4z9m Chain F Binding Site BS01

Receptor Information
>4z9m Chain F (length=369) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLFPPSADYPDLRKHNNCMAECLTPAIYAKLRNKVTPNGYTLDQCIQTGV
DNPGHPFIKTVGMVAGDEESYEVFADLFDPVIKLRHNGYDPRVMKHTTDL
DASKITQGQFDEHYVLSSRVRTGRSIRGLSLPPACTRAERREVENVAITA
LEGLKGDLAGRYYKLSEMTEQDQQRLIDDHFLFDKPVSPLLTCAGMARDW
PDARGIWHNYDKTFLIWINEEDHTRVISMEKGGNMKRVFERFCRGLKEVE
RLIQERGWEFMWNERLGYILTCPSNLGTGLRAGVHVRIPKLSKDPRFSKI
LENLRLQKRGTGGVDTAAVADVYDISNIDRIGRSEVELVQIVIDGVNYLV
DCEKKLERGQDIKVPPPLP
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4z9m Chain F Residue 501 [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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PDB4z9m Crystal structure of human sarcomeric mitochondrial creatine kinase
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S162 R164 R166 H225 W262 M274 R326 V329 H330 R354 G357 G358 V359 D369
Binding residue
(residue number reindexed from 1)		S117 R119 R121 H180 W217 M229 R281 V284 H285 R309 G312 G313 V314 D324
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R166 E266 R270 C317 S319 R326 R354 V359
Catalytic site (residue number reindexed from 1) R121 E221 R225 C272 S274 R281 R309 V314
Enzyme Commision number 2.7.3.2: creatine kinase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004111 creatine kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
Biological Process
GO:0006936 muscle contraction
GO:0016310 phosphorylation
GO:0046314 phosphocreatine biosynthetic process
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4z9m, PDBe:4z9m, PDBj:4z9m
PDBsum4z9m
PubMed
UniProtP17540|KCRS_HUMAN Creatine kinase S-type, mitochondrial (Gene Name=CKMT2)

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