Structure of PDB 5wkc Chain A Binding Site BS05

Receptor Information

>5wkc Chain A (length=591) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MDTSFVGLTGGQIFNEMMSRQNVDTVFGYPGGAILPVYDAIHNSDKFNFV
LPKHEQGAGHMAEGYARASGKPGVVLVTSGPGATNVVTPMADAFADGIPM
VVFTGQVPTSAIGTDAFQEADVVGISRSCTKWNVMVKSVEELPLRINEAF
EIATSGRPGPVLVDLPKDVTAAILRNPIPTKTTAQDEFVMQSINKAADLI
NLAKKPVLYVGAGILNHADGPRLLKELSDRAQIPVTTTLQGLGSFDQEDP
KSLDMLGMHGCATANLAVQNADLIIAVGARFDDRVTGNISKFAPEARRAA
AEGRGGIIHFEVSPKNINKVVQTQIAVEGDATTNLGKMMSKIFPVKERSE
WFAQINKWKKEYPYAYMEETPGSKIKPQTVIKKLSKVANDTGRHVIVTTG
VGQHQMWAAQHWTWRNPHTFITSGGLGTMGYGLPAAIGAQVAKPESLVID
IDGDASFNMTLTELSSAVQAGTPVKILILNNEEQGMVTQWQSLFYEHRYS
HTHQLNPDFIKLAEAMGLKGLRVKKQEELDAKLKEFVSTKGPVLLEVEVD
KKVPVLPMVAGGSGLDEFINFDPEVERQQTELRHKRTGGKH

Ligand information

Ligand ID

AUJ

InChI

InChI=1S/C14H23N4O10P2S/c1-8-11(4-5-26-30(24,25)28-29(21,22)23)31-13(14(3,19)27-20)18(8)7-10-6-16-9(2)17-12(10)15/h6,19-20H,4-5,7H2,1-3H3,(H,24,25)(H2,15,16,17)(H2,21,22,23)/t14-/m0/s1

InChIKey

IMARWCCDLODQKU-AWEZNQCLSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1ncc(c(n1)N)C[N]2=C(SC(=C2C)CCOP(=O)(O)OP(=O)(O)O)[C@@](C)(O)OO
CACTVS 3.385	Cc1ncc(Cn2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@@](C)(O)OO)c(N)n1
CACTVS 3.385	Cc1ncc(Cn2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C](C)(O)OO)c(N)n1
OpenEye OEToolkits 1.7.6	Cc1ncc(c(n1)N)C[N]2=C(SC(=C2C)CCOP(=O)(O)OP(=O)(O)O)C(C)(O)OO

Formula

C14 H23 N4 O10 P2 S

Name

2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[(1~{S})-1-(dioxidanyl)-1-oxidanyl-ethyl]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate

ChEMBL

DrugBank

ZINC

PDB chain

5wkc Chain A Residue 705 [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	5wkc Structural insights into the mechanism of inhibition of AHAS by herbicides.
Resolution	2.334 Å
Binding residue (original residue number in PDB)	V497 G498 Q499 H500 G523 M525 G549 D550 A551 S552 M555 N577 E579 Q580 G581 M582 V583
Binding residue (residue number reindexed from 1)	V401 G402 Q403 H404 G427 M429 G453 D454 A455 S456 M459 N481 E483 Q484 G485 M486 V487
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	Y113 G115 G116 A117 I118 E139 T162 F201 Q202 E203 K251 R318 M354 V381 V497 L522 G523 M525 D550 N577 E579 Q580 M582 V583 W586 L608 G613 L614 K647
Catalytic site (residue number reindexed from 1)	Y29 G31 G32 A33 I34 E55 T78 F117 Q118 E119 K167 R222 M258 V285 V401 L426 G427 M429 D454 N481 E483 Q484 M486 V487 W490 L512 G517 L518 K551
Enzyme Commision number	2.2.1.6: acetolactate synthase.

Gene Ontology

	Molecular Function
GO:0000287	magnesium ion binding
GO:0003824	catalytic activity
GO:0003984	acetolactate synthase activity
GO:0016740	transferase activity
GO:0030976	thiamine pyrophosphate binding
GO:0046872	metal ion binding
GO:0050660	flavin adenine dinucleotide binding

	Biological Process
GO:0008652	amino acid biosynthetic process
GO:0009082	branched-chain amino acid biosynthetic process
GO:0009097	isoleucine biosynthetic process
GO:0009099	L-valine biosynthetic process

	Cellular Component
GO:0005739	mitochondrion
GO:0005948	acetolactate synthase complex

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Molecular Function

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Biological Process

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Cellular Component

External links

PDB	RCSB:5wkc, PDBe:5wkc, PDBj:5wkc
PDBsum	5wkc
PubMed	29440497
UniProt	P07342\|ILVB_YEAST Acetolactate synthase catalytic subunit, mitochondrial (Gene Name=ILV2)

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