Structure of PDB 4mv3 Chain A Binding Site BS01

Receptor Information
>4mv3 Chain A (length=439) Species: 71421 (Haemophilus influenzae Rd KW20) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLEKVVIANRGEIALRILRACKELGIKTVAVHSTADRDLKHVLLADETIC
IGPAPSAKSYLNIPAIIAAAEVTGADAIHPGYGFLSENADFAEQVERSGF
TFIGPTADVIRLMGDKVSAIKAMKKAGVPCVPGSDGPVSNDIAKNKEIAK
RIGYPIIIKASGMRVVRSEDALEESIAMTKAEAKAAFNNDMVYMEKYLEN
PRHVEIQVLADTHGNAVYLAERDCSMQRRHQKVVEEAPAPGITEEVRRDI
GSRCANACVEIGYRGAGTFEFLYENGEFYFIEMNTRIQVEHPVTEMITGV
DLVKEQLRIAAGLPISFKQEDIKVKGHAMECRINAEDPKTFLPSPGKVNH
LHSPGGLGVRWDSHVYGGYTVPPHYDSMIAKLITYGDTREVAIRRMQNAL
SETIIDGIKTNIPLHELILEDENFQKGGTNIHYLEKKLG
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain4mv3 Chain A 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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PDB4mv3 Structural Analysis of Substrate, Reaction Intermediate, and Product Binding in Haemophilus influenzae Biotin Carboxylase.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		K159 M169 E201 Y203 L204 E276 L278 E288
Binding residue
(residue number reindexed from 1)		K159 M163 E195 Y197 L198 E270 L272 E282
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) K116 K159 D196 H209 R235 T274 E276 E288 N290 R292 E296 R338
Catalytic site (residue number reindexed from 1) K116 K159 D190 H203 R229 T268 E270 E282 N284 R286 E290 R332
Enzyme Commision number 6.3.4.14: biotin carboxylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003989 acetyl-CoA carboxylase activity
GO:0004075 biotin carboxylase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:2001295 malonyl-CoA biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4mv3, PDBe:4mv3, PDBj:4mv3
PDBsum4mv3
PubMed26020841
UniProtP43873|ACCC_HAEIN Biotin carboxylase (Gene Name=accC)

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