Structure of PDB 4pw9 Chain A Binding Site BS01

Receptor Information
>4pw9 Chain A (length=363) Species: 266834 (Sinorhizobium meliloti 1021) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPDYVAWKDADALIVHSDKTLETKRSEFGTSIITPEEKLYIRNNVNTPPE
SILADRDGWKVEISGVKEPRTLTVAELKTLGLVTAATVLQCSGNGRKYFK
DQLTGDQKMSGTPWTVGAAGCVIWSGVPLKAVVDALGGPAEGARFITGTG
GEELPAGLDPKLLVVERSVPISNLDNVILAWEMNGRPLSLAHGGPLRMVV
PGYSGVNNIKYVKAVAMTEVETDAKIQKTSYRVHALGEKGSPDQPSVWEQ
PVKSWITTPHEAAKAGQVQIAGVAFGGMNACKSVEVSVDGGQTWQEAEFI
GPDLGRFAWRVFALSADLARGTYTLVSRATDTEGNVQPEETEMNGAGYGH
NGWRAPAVKLTVA
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 chain4pw9 Chain A 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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PDB4pw9 Structural basis of interprotein electron transfer in bacterial sulfite oxidation.
Resolution2.49 Å
Binding residue
(original residue number in PDB)		Y76 I77 R78 N79 N80 L125 C127 S128 E188 V201 H228 R233 G241 V242 N244 K246 Y247 Y267
Binding residue
(residue number reindexed from 1)		Y40 I41 R42 N43 N44 L89 C91 S92 E152 V165 H192 R197 G205 V206 N208 K210 Y211 Y231
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R78 C127 S266 Y267
Catalytic site (residue number reindexed from 1) R42 C91 S230 Y231
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:4pw9, PDBe:4pw9, PDBj:4pw9
PDBsum4pw9
PubMed26687009
UniProtQ92M24

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