Structure of PDB 3cw9 Chain A Binding Site BS01

Receptor Information
>3cw9 Chain A (length=503) Species: 206162 (Alcaligenes sp. AL3007) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQTVNEMLRRAATRAPDHCALAVPARGLRLTHAELRARVEAVAARLHADG
LRPQQRVAVVAPNSADVVIAILALHRLGAVPALLNPRLKSAELAELIKRG
EMTAAVIAVGRQVADAIFQSGSGARIIFLGDLVRDGEPYSYGPPIEDPQR
EPAQPAFIFYTSGTTGLPKAAIIPQRAAESRVLFMSTQVGLRHGRHNVVL
GLMPLYHVVGFFAVLVAALALDGTYVVVEEFRPVDALQLVQQEQVTSLFA
TPTHLDALAAAAAHAGSSLKLDSLRHVTFAGATMPDAVLETVHQHLPGEK
VNIYGTTEAMNSLYMRQPKTGTEMAPGFFSEVRIVRIGGGVDEIVANGEE
GELIVAASDSAFVGYLNQPQATAEKLQDGWYRTSDVAVWTPEGTVRILGR
VDDMIISGGENIHPSEIERVLGTAPGVTEVVVIGLADQRWGQSVTACVVP
RLGETLSADALDTFCRSSELADFKRPKRYFILDQLPKNALNKVLRRQLVQ
QVS
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain3cw9 Chain A Residue 997 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cw9 Structural characterization of a 140 degrees domain movement in the two-step reaction catalyzed by 4-chlorobenzoate:CoA ligase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T161 G281 A282 T283 I303 Y304 G305 T306 T307 D385 R400 I406 N411
Binding residue
(residue number reindexed from 1)		T161 G281 A282 T283 I303 Y304 G305 T306 T307 D385 R400 I406 N411
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T161 R181 H207 T307 E308 I406 N411 K492
Catalytic site (residue number reindexed from 1) T161 R181 H207 T307 E308 I406 N411 K492
Enzyme Commision number 6.2.1.33: 4-chlorobenzoate--CoA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0016874 ligase activity
GO:0031956 medium-chain fatty acid-CoA ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006631 fatty acid metabolic process
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3cw9, PDBe:3cw9, PDBj:3cw9
PDBsum3cw9
PubMed18620418
UniProtQ8GN86

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