Structure of PDB 6cid Chain B Binding Site BS05

Receptor Information
>6cid Chain B (length=419) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDV
ATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKD
TELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKY
ATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPAN
VQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRH
PKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDY
CDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTI
VDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNY
RLTPSFEYQPDPWNTHVWK
Ligand information
Ligand IDF2J
InChIInChI=1S/C18H20N4S/c19-18(17-2-1-11-23-17)21-14-3-4-16-13(12-14)7-10-22(16)15-5-8-20-9-6-15/h1-4,7,10-12,15,20H,5-6,8-9H2,(H2,19,21)
InChIKeyXLCWIOAUURXLIX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N=C(Nc1ccc2n(ccc2c1)C3CCNCC3)c4sccc4
OpenEye OEToolkits 2.0.6c1cc(sc1)C(=N)Nc2ccc3c(c2)ccn3C4CCNCC4
OpenEye OEToolkits 2.0.6[H]/N=C(\c1cccs1)/Nc2ccc3c(c2)ccn3C4CCNCC4
ACDLabs 12.01c4(/C(Nc1cc2c(cc1)n(cc2)C3CCNCC3)=N)cccs4
FormulaC18 H20 N4 S
NameN-[1-(piperidin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide
ChEMBL
DrugBank
ZINC
PDB chain6cid Chain B Residue 804 [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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PDB6cid Structural Basis for Isoform Selective Nitric Oxide Synthase Inhibition by Thiophene-2-carboximidamides.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		P570 V572 F589 S590 G591 E597
Binding residue
(residue number reindexed from 1)		P267 V269 F286 S287 G288 E294
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C420 R423 W592 E597
Catalytic site (residue number reindexed from 1) C117 R120 W289 E294
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6cid, PDBe:6cid, PDBj:6cid
PDBsum6cid
PubMed30335983
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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