Structure of PDB 5vj1 Chain D Binding Site BS01

Receptor Information
>5vj1 Chain D (length=276) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVARLLALRSFTELGARQRARALLDAGSFRELLDPFAGVQSPWLERQGIV
PQADDGVVVARGLLDGQPAVLAAIEGAFQGGSLGEVSGAKIAGALELAAE
DNRNGVPTRALLLLETGGVRLQEANLGLAAIAEIQAAIVDLQRYQPVVAV
IAGPVGCFGGMSIAAGLCSYVLVTREARLGLNGPQVIEQEAGIAEYDSRD
RPFIWSLTGGEQRFASGLADAYLADDLDEVRTSVLAYFAKGLPARPRCRR
AEDYLRRLGDLDTAEQPDAAGVRRLY
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(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)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(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)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain5vj1 Chain D Residue 301 [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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PDB5vj1 Crystal structure of a Pseudomonas malonate decarboxylase holoenzyme hetero-tetramer.
Resolution2.995 Å
Binding residue
(original residue number in PDB)		Q81 G82 S84 G119 V121 F160 R180 G185
Binding residue
(residue number reindexed from 1)		Q79 G80 S82 G117 V119 F158 R178 G183
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) R145 Y146
Catalytic site (residue number reindexed from 1) R143 Y144
Enzyme Commision number 2.1.3.1: methylmalonyl-CoA carboxytransferase.
2.1.3.10: malonyl-S-ACP:biotin-protein carboxyltransferase.
Gene Ontology
Molecular Function
GO:0003989 acetyl-CoA carboxylase activity
GO:0016740 transferase activity
GO:0016831 carboxy-lyase activity
Biological Process
GO:0005975 carbohydrate metabolic 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:5vj1, PDBe:5vj1, PDBj:5vj1
PDBsum5vj1
PubMed28757619
UniProtQ9I6S7

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