Structure of PDB 1d6w Chain A Binding Site BS02

Receptor Information
>1d6w Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADCGLRPLFEKKSLEDKTERELLESYIDIVEGSDAEIGMSPWQVMLFRKS
PQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYE
RNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPD
RETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRI
RITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGE
GCDRDGKYGFYTHVFRLKKWIQKVIDQF
Ligand information
Ligand ID00R
InChIInChI=1S/C24H29N7O5S/c25-22-26-15-19(28-22)16-8-10-17(11-9-16)27-21(32)20-7-4-12-30-23(33)29(24(34)31(20)30)13-14-37(35,36)18-5-2-1-3-6-18/h1-7,15-17,20H,8-14H2,(H,27,32)(H3,25,26,28)/t16-,17-,20-/m0/s1
InChIKeyRRUPLXTVXFHADQ-ZWOKBUDYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)S(=O)(=O)CCN2C(=O)N3CC=CC(N3C2=O)C(=O)NC4CCC(CC4)c5cnc([nH]5)N
CACTVS 3.370Nc1[nH]c(cn1)[C@@H]2CC[C@H](CC2)NC(=O)[C@@H]3C=CCN4N3C(=O)N(CC[S](=O)(=O)c5ccccc5)C4=O
CACTVS 3.370Nc1[nH]c(cn1)[CH]2CC[CH](CC2)NC(=O)[CH]3C=CCN4N3C(=O)N(CC[S](=O)(=O)c5ccccc5)C4=O
ACDLabs 12.01O=S(=O)(c1ccccc1)CCN2C(=O)N3N(C2=O)C(C=CC3)C(=O)NC5CCC(c4cnc(N)n4)CC5
OpenEye OEToolkits 1.7.0c1ccc(cc1)S(=O)(=O)CCN2C(=O)N3CC=C[C@H](N3C2=O)C(=O)NC4CCC(CC4)c5cnc([nH]5)N
FormulaC24 H29 N7 O5 S
Name(5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain1d6w Chain A Residue 380 [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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PDB1d6w Structure of thrombin complexed with selective non-electrophilic inhibitors having cyclohexyl moieties at P1.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D N98 L99 I174 D189 S195 W215 G216 G219 G226
Binding residue
(residue number reindexed from 1)		H71 Y75 W78 N123 L124 I200 D220 S226 W248 G249 G251 G259
Annotation score1
Binding affinityMOAD: Ki=1100nM
PDBbind-CN: -logKd/Ki=5.96,Ki=1100nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 E192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H71 D127 E223 G224 D225 S226 G227
Enzyme Commision number 3.4.21.5: thrombin.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0005509 calcium ion binding
Biological Process
GO:0006508 proteolysis
GO:0007596 blood coagulation
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1d6w, PDBe:1d6w, PDBj:1d6w
PDBsum1d6w
PubMed10713516
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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