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 ID

NAI

InChI

InChI=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

InChIKey

BOPGDPNILDQYTO-NNYOXOHSSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1nc(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 3.341	NC(=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 1.5.0	c1nc(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 3.341	NC(=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

Formula

C21 H29 N7 O14 P2

Name

1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH

PDB chain

9cp8 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	9cp8 Structural and kinetic insights into the stereospecific oxidation of R -2,3-dihydroxypropanesulfonate by DHPS-3-dehydrogenase from Cupriavidus pinatubonensis.
Resolution	1.57 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 score	4

External links

PDB	RCSB:9cp8, PDBe:9cp8, PDBj:9cp8
PDBsum	9cp8
PubMed	39263660
UniProt	Q46N53\|HPSN_CUPPJ Sulfopropanediol 3-dehydrogenase (Gene Name=hpsN)

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