Structure of PDB 8v36 Chain B Binding Site BS01

Receptor Information

>8v36 Chain B (length=402) Species: 264198 (Cupriavidus pinatubonensis JMP134) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ISYLKKAAQKVVTEMLAEIQARGKDAVRQYAKQLDGWSGDIVLTPDQIRE
QTKDVPAGVRADIDFAIRQVTDFALAQRESLKEFSVELHPGVTAGQRVLP
VNVVGCYAPAGRYAHIASAYMGVATAKAAGVKTVVACSSPFRGQGIHPHV
LYAFQAAGADVIMALGGVQAIASMAYGLFTGKPADVVVGPGNKFVAEAKR
SLYPSEVAVIADETADPAIVASDLVGQAEHGHESPAWLFTTSRDLADRVM
ALVPELIAKLPPTARDAATAAWRDYGEVILCGTREEVVEISDRYASEHLE
VHTADLDWWLANLTCYGSLFLGEETTVAFGDKTSGPNGLSVHKFMKTLTW
QQMTREATRQIGQVTARISRLEGMEAHARTADDRMAKYFPNASFEMGTPV
EV

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

8v36 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	8v36 Structural and kinetic insights into the stereospecific oxidation of R -2,3-dihydroxypropanesulfonate by DHPS-3-dehydrogenase from Cupriavidus pinatubonensis.
Resolution	2.235 Å
Binding residue (original residue number in PDB)	L45 D46 Y118 G177 G178 Q180 P201 G202 N203 F205
Binding residue (residue number reindexed from 1)	L34 D35 Y107 G166 G167 Q169 P190 G191 N192 F194
Annotation score	4

External links

PDB	RCSB:8v36, PDBe:8v36, PDBj:8v36
PDBsum	8v36
PubMed	39263660
UniProt	Q46N53\|HPSN_CUPPJ Sulfopropanediol 3-dehydrogenase (Gene Name=hpsN)

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