Structure of PDB 4ita Chain B Binding Site BS01

Receptor Information
>4ita Chain B (length=452) Species: 32049 (Picosynechococcus sp. PCC 7002) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IATINPTTGEICQRFKALTPAEIDAKLAKAQEAFQAYRRTSFSQRRQWLE
NAAAILERDTSKFAEIMTTEMGKTHQSAIAEAEKSALVCRYYAEHGEQFL
ANEYTETQATESYVCYQPLGILLAVMPWNFPFWQVFRFAAPALMAGNVAV
LKHASNVPQCALAVEAILEAAGFPEGVFQTLLIGASQVEQVIKDPRVKAA
TLTGSEPAGASLASLAGQEIKPTLLELGGSDPFVVFPSADLDEAVEVGTV
ARTMNNGQSCIAAKRFILHEAIAAEFLEKLHLKFASLKIGDPMAPETDIG
PLATEGILQDISRQVDQAVAAGAKILLGGRPLDRAGYFYPPTILTEIPPG
AKILQEELFAPVAMVFTVKDLDQAIALANDIPFGLGASAWTNDPAEQQRF
IQELDAGAVFINGMVKSDPRLPFGGTKRSGYGRELGLAGIRTFVNAKTVW
LK
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-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)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain4ita Chain B Residue 501 [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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PDB4ita Structural Basis for a Cofactor-dependent Oxidation Protection and Catalysis of Cyanobacterial Succinic Semialdehyde Dehydrogenase.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		V127 M128 W130 N131 Q136 R139 K154 A156 S157 A187 V190 T205 G206 S207 A210 S213 E228 L229 G230 C262 E359 F361
Binding residue
(residue number reindexed from 1)		V125 M126 W128 N129 Q134 R137 K152 A154 S155 A185 V188 T203 G204 S205 A208 S211 E226 L227 G228 C260 E357 F359
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) N131 K154 E228 C262 E359 E436
Catalytic site (residue number reindexed from 1) N129 K152 E226 C260 E357 E434
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004030 aldehyde dehydrogenase [NAD(P)+] activity
GO:0004777 succinate-semialdehyde dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor

View graph for
Molecular Function
External links
PDB RCSB:4ita, PDBe:4ita, PDBj:4ita
PDBsum4ita
PubMed23589281
UniProtB1XMM6

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