Structure of PDB 1zzq Chain A Binding Site BS02

Receptor Information
>1zzq Chain A (length=407) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAK
EFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAW
RNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAI
TIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQG
WKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGL
KWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRNYCDNSRYNILEE
VAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFI
KHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPD
PWNTHVW
Ligand information
Ligand IDMTL
InChIInChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1
InChIKeyFBPFZTCFMRRESA-KVTDHHQDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)[CH](O)CO
ACDLabs 10.04OC(C(O)CO)C(O)C(O)CO
OpenEye OEToolkits 1.5.0C(C(C(C(C(CO)O)O)O)O)O
CACTVS 3.341OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
FormulaC6 H14 O6
NameD-MANNITOL
ChEMBLCHEMBL689
DrugBankDB00742
ZINCZINC000002041302
PDB chain1zzq Chain A Residue 870 [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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PDB1zzq Exploring the Binding Conformations of Bulkier Dipeptide Amide Inhibitors in Constitutive Nitric Oxide Synthases.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S477 A497 N498 Q500 F501 N569 D709
Binding residue
(residue number reindexed from 1)		S168 A188 N189 Q191 F192 N260 D400
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C106 R109 W278 E283
Enzyme Commision number 1.14.13.39: nitric-oxide synthase (NADPH).
Gene Ontology
Molecular Function
GO:0004517 nitric-oxide synthase activity
GO:0020037 heme binding
Biological Process
GO:0006809 nitric oxide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1zzq, PDBe:1zzq, PDBj:1zzq
PDBsum1zzq
PubMed16285725
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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