Structure of PDB 2p20 Chain A Binding Site BS01

Receptor Information
>2p20 Chain A (length=641) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQK
VKNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQ
SKHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACAR
IGAVHSVIFGGFSPEAVAGRIIDSSSRLVITADEGVRAGRSIPLKKNVDD
ALKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMN
AEDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCT
ADVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNIL
YTAPTAIRALMAEGDKAIEGTDRSSLRILGSVGEPINPEAWEWYWKKIGK
EKCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGH
PQEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARR
DEDGYYWITGRVDDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAI
KGQAIYAYVTLNHGEEPSPELYAEVRNWVAKEIGPLATPDVLHWTDSLPK
TRSGKIMRRILRKIAAGDTSNDTSTLADPGVVEKLLEEKQA
Ligand information
Ligand IDPRX
InChIInChI=1S/C13H20N5O7P/c1-2-3-23-26(21,22)24-4-7-9(19)10(20)13(25-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H,21,22)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
InChIKeyXAMXMSZRQHPMRX-QYVSTXNMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385CCCO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01OC1C(OC(COP(=O)(O)OCCC)C1O)n2cnc3c2ncnc3N
OpenEye OEToolkits 1.7.6CCCO[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385CCCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
FormulaC13 H20 N5 O7 P
NameADENOSINE-5'-MONOPHOSPHATE-PROPYL ESTER;
ADENOSINE-5'-PROPYLPHOSPHATE
ChEMBL
DrugBankDB03230
ZINCZINC000015894146
PDB chain2p20 Chain A Residue 999 [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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PDB2p20 Biochemical and Crystallographic Analysis of Substrate Binding and Conformational Changes in Acetyl-CoA Synthetase.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		G387 E388 P389 T412 W413 W414 Q415 T416 D500 I512 R515 R526
Binding residue
(residue number reindexed from 1)		G383 E384 P385 T408 W409 W410 Q411 T412 D496 I508 R511 R522
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) T264 T416 E417 N521 R526 K609
Catalytic site (residue number reindexed from 1) T260 T412 E413 N517 R522 K605
Enzyme Commision number 6.2.1.1: acetate--CoA ligase.
Gene Ontology
Molecular Function
GO:0003987 acetate-CoA ligase activity
GO:0005524 ATP binding
GO:0016208 AMP binding
GO:0016874 ligase activity
GO:0016877 ligase activity, forming carbon-sulfur bonds
GO:0046872 metal ion binding
Biological Process
GO:0006085 acetyl-CoA biosynthetic process
GO:0006935 chemotaxis
GO:0019427 acetyl-CoA biosynthetic process from acetate
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2p20, PDBe:2p20, PDBj:2p20
PDBsum2p20
PubMed17497934
UniProtQ8ZKF6|ACSA_SALTY Acetyl-coenzyme A synthetase (Gene Name=acs)

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