Structure of PDB 5k3x Chain B Binding Site BS01

Receptor Information
>5k3x Chain B (length=345) Species: 266834 (Sinorhizobium meliloti 1021) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTLETKRSEFGTSIITPEEKLYIKNNVNTPPESILADRDGWKVEISGVKE
PRTLTVAELKTLGLVTAATVLQCSGNGRKYFKDQLTGDQKMSGTPWTVGA
AGCVIWSGVPLKAVVDALGGPAEGARFITGTGGEELPAGLDPKLLVVERS
VPISNLDNVILAWEMNGRPLSLAHGGPLRMVVPGYSGVNNIKYVKAVAMT
EVETDAKIQKTSYRVHALGEKGSPDQPSVWEQPVKSWITTPHEAAKAGQV
QIAGVAFGGMNACKSVEVSVDGGQTWQEAEFIGPDLGRFAWRVFALSADL
ARGTYTLVSRATDTEGNVQPEETEMNGAGYGHNGWRAPAVKLTVA
Ligand information
Ligand IDMSS
InChIInChI=1S/C10H14N5O6PS2.Mo.O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;/q;+2;/p-2/t2-,3+,9-;;/m1../s1
InChIKeyBDXDYZBRBRKVRM-MRZGRPIRSA-L
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O)=O)C4=C3S[Mo](=O)S4)C(=O)N1
CACTVS 3.341NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(O)=O)C4=C3S[Mo](=O)S4)C(=O)N1
OpenEye OEToolkits 1.5.0C(C1C2=C(C3C(O1)NC4=C(N3)C(=O)NC(=N4)N)S[Mo](=O)S2)OP(=O)(O)O
OpenEye OEToolkits 1.5.0C([C@@H]1C2=C([C@H]3[C@@H](O1)NC4=C(N3)C(=O)NC(=N4)N)S[Mo](=O)S2)OP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCC2OC3NC=4N=C(N)NC(=O)C=4NC3C=1S[Mo](=O)SC=12
FormulaC10 H12 Mo N5 O7 P S2
Name(MOLYBDOPTERIN-S,S)-OXO-MOLYBDENUM
ChEMBL
DrugBank
ZINC
PDB chain5k3x Chain B Residue 401 [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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PDB5k3x The central active site arginine in sulfite oxidizing enzymes alters kinetic properties by controlling electron transfer and redox interactions.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Y76 I77 K78 N79 N80 L125 C127 S128 E188 V201 H228 R233 G241 V242 N244 K246 Y247
Binding residue
(residue number reindexed from 1)		Y22 I23 K24 N25 N26 L71 C73 S74 E134 V147 H174 R179 G187 V188 N190 K192 Y193
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K78 C127 S266 Y267
Catalytic site (residue number reindexed from 1) K24 C73 S212 Y213
Enzyme Commision number 1.8.3.1: sulfite oxidase.
Gene Ontology
Molecular Function
GO:0008482 sulfite oxidase activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0030151 molybdenum ion binding
GO:0043546 molybdopterin cofactor binding
GO:0046872 metal ion binding
Biological Process
GO:0006790 sulfur compound metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5k3x, PDBe:5k3x, PDBj:5k3x
PDBsum5k3x
PubMed28986298
UniProtQ92M24

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