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Structure of PDB 6oi8 Chain A Binding Site BS01

Receptor Information
>6oi8 Chain A (length=440) 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
RIGYPIIIKASGGMRVVRSEDALEESIAMTKAEAKAAFNNDMVYMEKYLE
NPRHVEIQVLADTHGNAVYLAERDCSMQRRHQKVVEEAPAPGITEEVRRD
IGSRCANACVEIGYRGAGTFEFLYENGEFYFIEMNTRIQVEHPVTEMITG
VDLVKEQLRIAAGLPISFKQEDIKVKGHAMECRINAEDPKTFLPSPGKVN
HLHSPGGLGVRWDSHVYGGYTVPPHYDSMIAKLITYGDTREVAIRRMQNA
LSETIIDGIKTNIPLHELILEDENFQKGGTNIHYLEKKLG
Ligand information
Ligand IDMQV
InChIInChI=1S/C23H20ClN7/c24-18-5-1-4-14(12-3-2-6-27-8-12)19(18)15-7-13-9-28-23(26)30-21(13)29-22(15)31-10-16-17(11-31)20(16)25/h1-9,16-17,20H,10-11,25H2,(H2,26,28,29,30)/t16-,17+,20+
InChIKeyHVHSJCXSXVCTSR-YRWFTTLQSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1[CH]2CN(C[CH]12)c3nc4nc(N)ncc4cc3c5c(Cl)cccc5c6cccnc6
CACTVS 3.385NC1[C@H]2CN(C[C@@H]12)c3nc4nc(N)ncc4cc3c5c(Cl)cccc5c6cccnc6
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4C[C@@H]5[C@H](C4)C5N)N)c6cccnc6
ACDLabs 12.01C2C1C(N)C1CN2c4nc3nc(N)ncc3cc4c5c(Cl)cccc5c6cnccc6
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4CC5C(C4)C5N)N)c6cccnc6
FormulaC23 H20 Cl N7
Name7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-[2-chloro-6-(pyridin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine
ChEMBLCHEMBL4453148
DrugBank
ZINC
PDB chain6oi8 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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PDB6oi8 Optimization and Mechanistic Characterization of Pyridopyrimidine Inhibitors of Bacterial Biotin Carboxylase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		I157 K159 M169 E201 Y203 L204 H209 Q233 E276 L278 E288 I437
Binding residue
(residue number reindexed from 1)		I157 K159 M164 E196 Y198 L199 H204 Q228 E271 L273 E283 I432
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.82,IC50<15nM
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 D191 H204 R230 T269 E271 E283 N285 R287 E291 R333
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:6oi8, PDBe:6oi8, PDBj:6oi8
PDBsum6oi8
PubMed31306011
UniProtP43873|ACCC_HAEIN Biotin carboxylase (Gene Name=accC)

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