Structure of PDB 7l3q Chain B Binding Site BS02

Receptor Information
>7l3q Chain B (length=629) Species: 246410 (Coccidioides immitis RS) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPVVVEAHQVDTFDVPGVFYENHPHEPHLSGMNEYNQLYQQSINDPDTFW
ARMARDLITFEKDFDKTHIGTLEGGDNAWFVGGRLNASFNCVDRHAMRDP
NKVAIIYEADEPGHGRSITYAELLKEVSRLAWVMKSQGVRKGDTVAIYLP
MIPEAIFALLACARIGAIHSVVFAGFSSDSLRDRTLDARSKFIITTDEGK
RGGKVIGTKKIVDEALKQCPDVTNCLVFKRTGADVPWTKGRDLWWHEEVD
KYPNYLPAESMDSEDPLFLLYTSGSTGKPKGVMHTTAGYLVGAAATGKYV
FDIHPADRFFCGGDVGWITGHTYVVYAPLLLGCTTVVFESTPAYPNFSRY
WDVIEKHKVTQFYVAPTALRLLKRAGDHHINHEMKDLRILGSVGEPIAAE
VWKWYHEVVGKRQAHIVDTYWQTETGSHVITPLGGITPTKPGSASLPFFG
IDPVILDPVTGAEIPGNDVEGILAFRKPWPSMARTVWGDHKRYMDTYLNV
YKGFYFTGDGAGRDHEGYYWIRGRVDDVVNVSGHRLSTAEIEAALIEHHC
VAEAAVVGVPDPLTGQAVHAFVALKSGNDNREQLQKELIMQVRKSIGPFA
APKVVFVIDMRRILRKILIIDTFHEWKKA
Ligand information
Ligand IDXM7
InChIInChI=1S/C11H16N5O7P/c1-21-24(19,20)22-2-5-7(17)8(18)11(23-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H,19,20)(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
InChIKeyOYQVPLDFZZKUTQ-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01c1nc3c(c(n1)N)ncn3C2C(C(C(O2)COP(OC)(O)=O)O)O
OpenEye OEToolkits 2.0.7COP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
OpenEye OEToolkits 2.0.7COP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385CO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
FormulaC11 H16 N5 O7 P
Name5'-O-[(R)-hydroxy(methoxy)phosphoryl]adenosine
ChEMBL
DrugBank
ZINC
PDB chain7l3q Chain B Residue 707 [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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PDB7l3q Crystal Structure of Acetyl-CoA synthetase in complex with adenosine-5'-methylphosphate and Co-enzyme A from Coccidioides immitis RS
Resolution2.15 Å
Binding residue
(original residue number in PDB)		G403 E404 P405 T428 Y429 W430 Q431 T432 D518 I530 R533 R544
Binding residue
(residue number reindexed from 1)		G394 E395 P396 T419 Y420 W421 Q422 T423 D509 I521 R524 R535
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) T281 T432 E433 N539 R544
Catalytic site (residue number reindexed from 1) T272 T423 E424 N530 R535
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
Biological Process
GO:0006085 acetyl-CoA biosynthetic process
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:7l3q, PDBe:7l3q, PDBj:7l3q
PDBsum7l3q
PubMed
UniProtJ3KJC6

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