Structure of PDB 8k2v Chain K Binding Site BS01

Receptor Information
>8k2v Chain K (length=541) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YHGDSVASLGTQPDLGSALYQENYKQMKALVNQLHERVEHIKLGGGEKAR
ALHISRGKLLPRERIDNLIDPGSPFLELSQFAGYQLYDNEEVPGGGIITG
IGRVSGVECMIIANDATVKGGAYYPVTVKKQLRAQEIAMQNRLPCIYLVD
SGGAYLPRQADVFPDRDHFGRTFYNQAIMSSKNIAQIAVVMGSCTAGGAY
VPAMADENIIVRKQGTIFLAGPPLVKAATGEEVSAEDLGGADLHCRKSGV
SDHWALDDHHALHLTRKVVRNLNYQKKLDVTIEPSEEPLFPADELYGIVG
ANLKRSFDVREVIARIVDGSRFTEFKAFYGDTLVTGFARIFGYPVGIVGN
NGVLFSESAKKGTHFVQLCCQRNIPLLFLQNITGFMVGREYEAEGIAKDG
AKMVAAVACAQVPKITLIIGGSYGAGNYGMCGRAYSPRFLYIWPNARISV
MGGEQAANVLATITKDQRAREGKQFSSADEAALKEPIIKKFEEEGNPYYS
SARVWDDGIIDPADTRLVLGLSFSAALNAPIEKTDFGIFRM
Ligand information
Ligand IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain8k2v Chain K Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8k2v 3-Methylcrotonyl-CoA Carboxylase in BCCP-CTS-CoA state
Resolution3.52 Å
Binding residue
(original residue number in PDB)		K141 G142 G174 G175 A176 S215 T217
Binding residue
(residue number reindexed from 1)		K119 G120 G152 G153 A154 S193 T195
Annotation score3
Gene Ontology
Molecular Function
GO:0004485 methylcrotonoyl-CoA carboxylase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0006552 L-leucine catabolic process
GO:0009083 branched-chain amino acid catabolic process
GO:0015936 coenzyme A metabolic process
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0005829 cytosol
GO:1905202 methylcrotonoyl-CoA carboxylase complex

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8k2v, PDBe:8k2v, PDBj:8k2v
PDBsum8k2v
PubMed
UniProtQ9HCC0|MCCB_HUMAN Methylcrotonoyl-CoA carboxylase beta chain, mitochondrial (Gene Name=MCCC2)

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