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Structure of PDB 9cp8 Chain B Binding Site BS02

Receptor Information
>9cp8 Chain B (length=436) Species: 264198 (Cupriavidus pinatubonensis JMP134) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MISYLKKAEKTPQTETATAQKVVTEMLAEIQARGKDAVRQYAKQLDGWSG
DIVLTPDQIREQTKDVPAGVRADIDFAIRQVTDFALAQRESLKEFSVELH
PGVTAGQRVLPVNVVGCYAPAGRYAHIASAYMGVATAKAAGVKTVVACSS
PFRGQGIHPHVLYAFQAAGADVIMALGGVQAIASMAYGLFTGKPADVVVG
PGNKFVAEAKRSLYGQVGIDVFAGPSEVAVIADETADPAIVASDLVGQAE
HGHESPAWLFTTSRDLADRVMALVPELIAKLPPTARDAATAAWRDYGEVI
LCGTREEVVEISDRYASEHLEVHTADLDWWLANLTCYGSLFLGEETTVAF
GDKTSGPNHVLPTKGAARYSGGLSVHKFMKTLTWQQMTREATRQIGQVTA
RISRLEGMEAHARTADDRMAKYFPNASFEMGTPVEV
Ligand information
Ligand IDNAI
InChIInChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)O)N
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
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)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)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
FormulaC21 H29 N7 O14 P2
Name1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBLCHEMBL1234616
DrugBankDB00157
ZINCZINC000008215403
PDB chain9cp8 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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PDB9cp8 Structural and kinetic insights into the stereospecific oxidation of R -2,3-dihydroxypropanesulfonate by DHPS-3-dehydrogenase from Cupriavidus pinatubonensis.
Resolution1.57 Å
Binding residue
(original residue number in PDB)		L45 D46 Y118 P120 A121 G122 G177 G178 P201 G202 N203 F205 A223 G224 S226 H251 E318 H359 V360 L361
Binding residue
(residue number reindexed from 1)		L45 D46 Y118 P120 A121 G122 G177 G178 P201 G202 N203 F205 A223 G224 S226 H251 E318 H359 V360 L361
Annotation score4
External links
PDB RCSB:9cp8, PDBe:9cp8, PDBj:9cp8
PDBsum9cp8
PubMed39263660
UniProtQ46N53|HPSN_CUPPJ Sulfopropanediol 3-dehydrogenase (Gene Name=hpsN)

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