Structure of PDB 4imt Chain A Binding Site BS03

Receptor Information

>4imt Chain A (length=407) Species: 10116 (Rattus norvegicus)

RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAK
EFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAW
RNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAI
TIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQG
WKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGL
KWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEE
VAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFI
KHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPD
PWNTHVW

Ligand information

• Ligand ID: 1EW
• InChI: InChI=1S/C25H33N5/c1-17-12-22(29-24(27)14-17)9-6-19-5-7-20(4-3-11-26)21(16-19)8-10-23-13-18(2)15-25(28)30-23/h5,7,12-16H,3-4,6,8-11,26H2,1-2H3,(H2,27,29)(H2,28,30)
• InChIKey: KSYDDSWEHNSQGZ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.370: Cc1cc(N)nc(CCc2ccc(CCCN)c(CCc3cc(C)cc(N)n3)c2)c1
  ACDLabs 12.01: n1c(N)cc(cc1CCc2cc(c(cc2)CCCN)CCc3nc(N)cc(c3)C)C
  OpenEye OEToolkits 1.7.6: Cc1cc(nc(c1)N)CCc2ccc(c(c2)CCc3cc(cc(n3)N)C)CCCN
• Formula: C25 H33 N5
• Name: 6,6'-{[4-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)
• ChEMBL: CHEMBL2326359
• ZINC: ZINC000095582202
• PDB chain: 4imt Chain A Residue 803

Receptor-Ligand Complex Structure

Structure summary

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• PDB: 4imt Structure-guided design of selective inhibitors of neuronal nitric oxide synthase.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): M336 L337 Q478 P565 V567 W587 E592 Y706
• Binding residue (residue number reindexed from 1): M38 L39 Q169 P256 V258 W278 E283 Y397
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.11uM
  BindingDB: Ki=110nM

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

Biological Process

• GO:0006809 nitric oxide biosynthetic process

External links

• PDB: RCSB:4imt, PDBe:4imt, PDBj:4imt
• PDBsum: 4imt
• PubMed: 23451760
• UniProt: P29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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