Structure of PDB 4rzq Chain A Binding Site BS02

Receptor Information
>4rzq Chain A (length=422) Species: 71421 (Haemophilus influenzae Rd KW20) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMLEKVVIANRGEIALRILRACKELGIKTVAVHSTADRDLKHVLLADETI
CIGPAPSAKSYLNIPAIIAAAEVTGADAIHPGYGFLSENADFAEQVERSG
FTFIGPTADVIRLMGDKVSAIKAMKKAGVPCVPGSDGPAKNKEIAKRIGY
PIIIKRVVRSEDALEESIAMTKAEYMEKYLENPRHVEIQVLADTHGNAVY
LAERDCSMQRRHQKVVEEAPAPGITEEVRRDIGSRCANACVEIGYRGAGT
FEFLYENGEFYFIEMNTRIQVEHPVTEMITGVDLVKEQLRIAAGLPISFK
QEDIKVKGHAMECRINAEDPKTFLPSPGKVNHLHSPGGLGVRWDSHVYGG
YTVPPHYDSMIAKLITYGDTREVAIRRMQNALSETIIDGIKTNIPLHELI
LEDENFQKGGTNIHYLEKKLGM
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 chain4rzq Chain A Residue 502 [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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PDB4rzq Structural Analysis of Substrate, Reaction Intermediate, and Product Binding in Haemophilus influenzae Biotin Carboxylase.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		Y203 L204 L278
Binding residue
(residue number reindexed from 1)		Y179 L180 L254
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K116 K159 H209 R235 T274 E276 E288 N290 R292 E296 R338
Catalytic site (residue number reindexed from 1) K117 K155 H185 R211 T250 E252 E264 N266 R268 E272 R314
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:4rzq, PDBe:4rzq, PDBj:4rzq
PDBsum4rzq
PubMed26020841
UniProtP43873|ACCC_HAEIN Biotin carboxylase (Gene Name=accC)

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