Structure of PDB 2w8r Chain A Binding Site BS01

Receptor Information
>2w8r Chain A (length=485) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LAGLSAALLRTDSFVGGRWLPAAATFPVQDPASGAALGMVADCGVREARA
AVRAAYEAFCRWREVSAKERSSLLRKWYNLMIQNKDDLARIITAESGKPL
KEAHGEILYSAFFLEWFSEEARRVYGDIIHTPAKDRRALVLKQPIGVAAV
ITPWNFPSAMITRKVGAALAAGCTVVVKPAEDTPFSALALAELASQAGIP
SGVYNVIPCSRKNAKEVGEAICTDPLVSKISFTGSTTTGKILLHHAANSV
KRVSMELGGLAPFIVFDSANVDQAVAGAMASKFRNTGQTAVCSNQFLVQR
GIHDAFVKAFAEAMKKNLRVGNGFEEGTTQGPLINEKAVEKVEKQVNDAV
SKGATVVTGGKRHQLGKNFFEPTLLCNVTQDMLCTHEETFGPLAPVIKFD
TEEEAIAIANAADVGLAGYFYSQDPAQIWRVAEQLEVGMVGVNEGLISSV
ECPFGGVKQSGLGREGSKYGIDEYLELKYVCYGGL
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 chain2w8r Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2w8r Redox-Switch Modulation of Human Ssadh by Dynamic Catalytic Loop.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		T202 K228 A264 S285 T288
Binding residue
(residue number reindexed from 1)		T152 K178 A214 S235 T238
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) N205 K228 E306 A340 E438 E515
Catalytic site (residue number reindexed from 1) N155 K178 E256 A290 E388 E465
Enzyme Commision number 1.2.1.24: succinate-semialdehyde dehydrogenase (NAD(+)).
Gene Ontology
Molecular Function
GO:0004777 succinate-semialdehyde dehydrogenase (NAD+) activity
GO:0009013 succinate-semialdehyde dehydrogenase [NAD(P)+] activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0042802 identical protein binding
Biological Process
GO:0006105 succinate metabolic process
GO:0006536 glutamate metabolic process
GO:0007417 central nervous system development
GO:0009448 gamma-aminobutyric acid metabolic process
GO:0009450 gamma-aminobutyric acid catabolic process
GO:0009791 post-embryonic development
GO:0051932 synaptic transmission, GABAergic
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0045202 synapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2w8r, PDBe:2w8r, PDBj:2w8r
PDBsum2w8r
PubMed19300440
UniProtP51649|SSDH_HUMAN Succinate-semialdehyde dehydrogenase, mitochondrial (Gene Name=ALDH5A1)

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