Structure of PDB 2c9x Chain A Binding Site BS01

Receptor Information
>2c9x Chain A (length=373) Species: 921 (Ancylobacter novellus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADTVTLPFANGERPLVMYPGKRPLIGLTARPPQLETPFSVFDEGLITPND
AFFVRYHLAGIPLEIDPDAFRLEIKGKVGTPLSLSLQDLKNDFPASEVVA
VNQCSGNSRGFVEPRVGGGQLANGAMGNARWRGVPLKAVLEKAGVQAGAK
QVTFGGLDGPVIPETPDFVKALSIDHATDGEVMLAYSMNGADLPWLNGYP
LRLVVPGYYGTYWVKHLNEITVIDKEFDGFWMKTAFRIPDNACACTEPGK
APTATIPINRFDVRSFITNVENGASVKAGEVPLRGIAFDGGYGITQVSVS
ADAGKSWTNATLDPGLGKYSFRGWKAVLPLTKGDHVLMCRATNARGETQP
MQATWNPAGYMRNVVEATRVIAA
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 chain2c9x Chain A Residue 1374 [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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PDB2c9x Kinetic and Structural Evidence for the Importance of Tyr236 for the Integrity of the Mo Active Site in a Bacterial Sulfite Dehydrogenase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F53 V54 R55 Y56 H57 N102 C104 S105 D158 F168 N197 R202 G210 T211 W213 V214 K215 F236
Binding residue
(residue number reindexed from 1)		F53 V54 R55 Y56 H57 N102 C104 S105 D158 F168 N197 R202 G210 T211 W213 V214 K215 F236
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R55 C104 A235 F236
Catalytic site (residue number reindexed from 1) R55 C104 A235 F236
Enzyme Commision number ?
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:2c9x, PDBe:2c9x, PDBj:2c9x
PDBsum2c9x
PubMed16893171
UniProtQ9LA16

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