Structure of PDB 1ulj Chain A Binding Site BS03

Receptor Information
>1ulj Chain A (length=425) Species: 101510 (Rhodococcus jostii RHA1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WADADIAELVDERTGRLDPRIYTDEALYEQELERIFGRSWLLMGHETQIP
KAGDFMTNYMGEDPVMVVRQKNGEIRVFLNQCRHRGMRICRADGGNAKSF
TCSYHGWAYDTGGNLVSVPFEEQAFPGLRKEDWGPLQARVETYKGLIFAN
WDADAPDLDTYLGEAKFYMDHMLDRTEAGTEAIPGIQKWVIPCNWKFAAE
QFCSDMYHAGTTSHLSGILAGLPPTEGIQYRATWGGHGSGFYIGDPNLLL
AIMGPKVTEYWTQGPAAEKASERLGSTERGQQLMAQHMTIFPTCSFLPGI
NTIRAWHPRGPNEIEVWAFTVVDADAPEEMKEEYRQQTLRTFSAGGVFEQ
DDGENWVEIQQVLRGHKARSRPFNAEMGLGQTDSDNPDYPGTISYVYSEE
AARGLYTQWVRMMTSPDWAALDATR
Ligand information
Ligand IDBNL
InChIInChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
InChIKeyZUOUZKKEUPVFJK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 11.02c1cc(ccc1)c2ccccc2
CACTVS 3.352
OpenEye OEToolkits 1.7.0		c1ccc(cc1)c2ccccc2
FormulaC12 H10
NameBIPHENYL
ChEMBLCHEMBL14092
DrugBank
ZINCZINC000000968250
PDB chain1ulj Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ulj Crystal Structure of the Terminal Oxygenase Component of Biphenyl Dioxygenase Derived from Rhodococcus sp. Strain RHA1
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Q217 F218 D221 M222 H224 A225 H230 I278 H313 L323 F368
Binding residue
(residue number reindexed from 1)		Q201 F202 D205 M206 H208 A209 H214 I252 H287 L297 F342
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H121 D221 H224 H230 D378
Catalytic site (residue number reindexed from 1) H105 D205 H208 H214 D352
Enzyme Commision number 1.14.12.18: biphenyl 2,3-dioxygenase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0018687 biphenyl 2,3-dioxygenase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
GO:0051537 2 iron, 2 sulfur cluster binding
Biological Process
GO:0009056 catabolic process
GO:0044237 cellular metabolic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1ulj, PDBe:1ulj, PDBj:1ulj
PDBsum1ulj
PubMed15342255
UniProtQ53122|BPHA1_RHOJR Biphenyl 2,3-dioxygenase subunit alpha (Gene Name=bphA1)

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