Structure of PDB 1cqi Chain B Binding Site BS02

Receptor Information
>1cqi Chain B (length=385) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNLHEYQAKQLFARYGLPAPVGYACTTPREAEEAASKIGAGPWVVKCQVH
AGGRGKAGGVKVVNSKEDIRAFAENWLGKRLVTYQTDANGQPVNQILVEA
ATDIAKELYLGAVVDRSSRRVVFMASTEGGVEIEKVAEETPHLIHKVALD
PLTGPMPYQGRELAFKLGLEGKLVQQFTKIFMGLATIFLERDLALIEINP
LVITKQGDLICLDGKLGADGNALFRQPDLREMRDQSQEDPREAQAAQWEL
NYVALDGNIGCMVNGAGLAMGTMDIVKLHGGEPANFLDVGGGATKERVTE
AFKIILSDDKVKAVLVNIFGGIVRCDLIADGIIGAVAEVGVNVPVVVRLE
GNNAELGAKKLADSGLNIIAAKGLTDAAQQVVAAV
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain1cqi Chain B Residue 801 [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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PDB1cqi ADP-binding site of Escherichia coli succinyl-CoA synthetase revealed by x-ray crystallography.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		V44 K46 R54 G55 E99 A101 T102 P200 L212 D213
Binding residue
(residue number reindexed from 1)		V44 K46 R54 G55 E99 A101 T102 P200 L212 D213
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) Y109 E197
Catalytic site (residue number reindexed from 1) Y109 E197
Enzyme Commision number 6.2.1.5: succinate--CoA ligase (ADP-forming).
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0004775 succinate-CoA ligase (ADP-forming) activity
GO:0004776 succinate-CoA ligase (GDP-forming) activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006099 tricarboxylic acid cycle
GO:0006104 succinyl-CoA metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0009361 succinate-CoA ligase complex (ADP-forming)
GO:0042709 succinate-CoA ligase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1cqi, PDBe:1cqi, PDBj:1cqi
PDBsum1cqi
PubMed10625475
UniProtP0A836|SUCC_ECOLI Succinate--CoA ligase [ADP-forming] subunit beta (Gene Name=sucC)

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