Structure of PDB 2p2q Chain A Binding Site BS01

Receptor Information
>2p2q Chain A (length=634) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQKV
KNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQS
KHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACARI
GAVHSVIFGGFSPEAVAGRIIDSSSRLVITADEGVRAGRSIPLKKNVDDA
LKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMNA
EDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCTA
DVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNILY
TAPTAIRALMAEGDKAIEGTDRSSLRILGSVGEPINPEAWEWYWKKIGKE
KCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGHP
QEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARRD
EDGYYWITGRVDDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAIK
GQAIYAYVTLNHGEEPSPELYAEVRNWVEKEIGPLATPDVLHWTDSLPKT
RSGKIMRRILRKIAAGDTSADPGVVEKLLEEKQA
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 chain2p2q 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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PDB2p2q Biochemical and Crystallographic Analysis of Substrate Binding and Conformational Changes in Acetyl-CoA Synthetase.
Resolution2.42 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)		G382 E383 P384 T407 W408 W409 Q410 T411 D495 I507 R510 R521
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) T264 T416 E417 N521 R526 K609
Catalytic site (residue number reindexed from 1) T259 T411 E412 N516 R521 K604
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:2p2q, PDBe:2p2q, PDBj:2p2q
PDBsum2p2q
PubMed17497934
UniProtQ8ZKF6|ACSA_SALTY Acetyl-coenzyme A synthetase (Gene Name=acs)

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