Structure of PDB 6oi9 Chain A Binding Site BS01

Receptor Information

>6oi9 Chain A (length=446) Species: 696406 (Escherichia coli UMNK88) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVC
IGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGF
IFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAK
RIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYM
EKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITP
ELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVT
EMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPS
PGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIA
RMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKLGL

Ligand information

Ligand ID

MQM

InChI

InChI=1S/C18H18Cl2N6/c19-13-2-1-3-14(20)15(13)12-6-11-8-23-18(22)25-16(11)24-17(12)26-5-4-10(7-21)9-26/h1-3,6,8,10H,4-5,7,9,21H2,(H2,22,23,24,25)/t10-/m0/s1

InChIKey

ANABJNVAYVFJHB-JTQLQIEISA-N

SMILES

Software	SMILES
CACTVS 3.385	NC[C@@H]1CCN(C1)c2nc3nc(N)ncc3cc2c4c(Cl)cccc4Cl
ACDLabs 12.01	c42c(cc(c1c(Cl)cccc1Cl)c(n2)N3CC(CC3)CN)cnc(n4)N
CACTVS 3.385	NC[CH]1CCN(C1)c2nc3nc(N)ncc3cc2c4c(Cl)cccc4Cl
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4CCC(C4)CN)N)Cl
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4CC[C@H](C4)CN)N)Cl

Formula

C18 H18 Cl2 N6

Name

7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine

ChEMBL

DrugBank

ZINC

PDB chain

6oi9 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6oi9 Optimization and Mechanistic Characterization of Pyridopyrimidine Inhibitors of Bacterial Biotin Carboxylase.
Resolution	2.06 Å
Binding residue (original residue number in PDB)	K159 M169 E201 Y203 L204 H209 Q233 H236 E276 L278 E288 I437
Binding residue (residue number reindexed from 1)	K159 M169 E201 Y203 L204 H209 Q233 H236 E276 L278 E288 I437
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=7.19,IC50=64nM

Enzymatic activity

Catalytic site (original residue number in PDB)	E276 E288 N290 E296 R338
Catalytic site (residue number reindexed from 1)	E276 E288 N290 E296 R338
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:0005515	protein binding
GO:0005524	ATP binding
GO:0016874	ligase activity
GO:0042803	protein homodimerization activity
GO:0046872	metal ion binding

	Biological Process
GO:0006633	fatty acid biosynthetic process
GO:0045717	negative regulation of fatty acid biosynthetic process
GO:2001295	malonyl-CoA biosynthetic process

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol
GO:0009317	acetyl-CoA carboxylase complex

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Cellular Component

External links

PDB	RCSB:6oi9, PDBe:6oi9, PDBj:6oi9
PDBsum	6oi9
PubMed	31306011
UniProt	P24182\|ACCC_ECOLI Biotin carboxylase (Gene Name=accC)

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