Structure of PDB 4itb Chain A Binding Site BS01

Receptor Information
>4itb Chain A (length=453) Species: 32049 (Picosynechococcus sp. PCC 7002) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIATINPTTGEICQRFKALTPAEIDAKLAKAQEAFQAYRRTSFSQRRQWL
ENAAAILERDTSKFAEIMTTEMGKTHQSAIAEAEKSALVCRYYAEHGEQF
LANEYTETQATESYVCYQPLGILLAVMPWNFPFWQVFRFAAPALMAGNVA
VLKHASNVPQCALAVEAILEAAGFPEGVFQTLLIGASQVEQVIKDPRVKA
ATLTGSEPAGASLASLAGQEIKPTLLELGGSDPFVVFPSADLDEAVEVGT
VARTMNNGQSCIAAKRFILHEAIAAEFLEKLHLKFASLKIGDPMAPETDI
GPLATEGILQDISRQVDQAVAAGAKILLGGRPLDRAGYFYPPTILTEIPP
GAKILQEELFAPVAMVFTVKDLDQAIALANDIPFGLGASAWTNDPAEQQR
FIQELDAGAVFINGMVKSDPRLPFGGTKRSGYGRELGLAGIRTFVNAKTV
WLK
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 chain4itb Chain A 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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PDB4itb 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 P129 W130 N131 K154 A156 S157 A187 V190 G206 S207 A210 S213 L229 C262 E359 F361
Binding residue
(residue number reindexed from 1)		V126 M127 P128 W129 N130 K153 A155 S156 A186 V189 G205 S206 A209 S212 L228 C261 E358 F360
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) N131 K154 E228 C262 E359 E436
Catalytic site (residue number reindexed from 1) N130 K153 E227 C261 E358 E435
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:4itb, PDBe:4itb, PDBj:4itb
PDBsum4itb
PubMed23589281
UniProtB1XMM6

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