THROMBIN INHIBITOR COMPLEX
PDB id Source Resolution
1YPJ 1.78 angstroms
Ligand Information
Ligand Validity Binding
Data		 Ligand
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Weight
(Da)		 Formula SMILES
UIB Valid Ki =  95.0 nM   launch gocavviewer-lite   448.557
C26 H32 N4 O3
 CC[C@@H]1[C@@H]2[C@@H]([C@@H]([N@](C2(C)C)C)c3ccc(cc3)C(=N)N)C(=O)N1Cc4ccc5c(c4)OCO5

A SIMPLE PROTOCOL TO ESTIMATE DIFFERENCES IN PROTEI AFFINITY FOR ENANTIOMERS WITHOUT PRIOR RESOLUTION O RACEMATES ANGEW.CHEM.INT.ED.ENGL. V. 45 985 2006

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90% Homology Family

The Class containing this family consists of a total of 18 families.
Leader:    1A2C
STRUCTURE OF THROMBIN INHIBITED BY AERUGINOSIN298
-A FROM A B ALGA
PDB id Binding data Representative ligand
1A2C Ki = 22.0 fM ENO-LEU-RPH-OAR
1A4W Ki = 1.2 uM ANS-ARG-2EP-KTH
1AD8 Ki = 247.0 nM ASP-PHE-GLU-GLU-ILE-PRO-GLU-GLU-TYS-LEU
1AE8   ASP-PHE-GLU-GLU-ILE-PRO-GLU-GLU-TYS-LEU
1AFE   ASP-PHE-GLU-GLU-ILE-PRO-GLU-GLU-TYS-LEU
1AIX   T19
1AWF Ki = 0.97 uM ASP-PHE-GLU-GLU-ILE-PRO-GLU-GLU-TYS-LEU
1BCU Kd ~ 0.53 mM PRL
1C1U   BAI
1C1V Ki = 0.023 uM BAB
1C1W   BAH
1C5L   ASP-PHE-GLU-GLU-ILE-PRO-GLU-GLU-STY-LEU
1C5N Ki = 20.0 uM ESI
1C5O Ki = 320.0 uM BAM
1D3D Ka = 1.24E9 M^-1 BZT
1D3P Ka = 2.43E7 M^-1 BT3
1D4P Ka = 2000000.0 M^-1 BPP
1EB1 Ki = 37.0 pM ALC-PRO-MMO
1FPC Ki = 0.1 uM ANS-ARG-EPI
1G30 Ki = 140.0 nM T87
1G32 Ki = 780.0 nM R11
1GHV Ki = 45.0 uM 120
1GHW Ki = 4.0 uM BMZ
1GHY Ki = 0.0080 uM 121
1H8D   ASP-PHE-GLU-GLU-ILE-PRO-GLU-GLU-TYS-LEU
1H8I   ASP-PHE-GLU-GLU-ILE-PRO-GLU-GLU-TYS-LEU
1HAH   ASP-PHE-GLU-GLU-ILE-PRO-GLU-GLU-TYR-LEU-SFO
1HXE   ASP-PHE-GLU-GLU-ILE-PRO-GLY-GLU-TYR-LEU
1HXF   ASP-PHE-GLU-GLU-ILE-PRO-GLY-GLU-TYR-LEU
1K21 Ki = 4.2 nM IGN
1K22 Ki = 4.0 nM MEL
1KTS Ki = 4.5 nM C24
1KTT ic50 = 1.5 uM C02
1MU6 Ki = 4.2 nM CDA
1MU8 Ki = 1.0 nM CDB
1MUE Ki = 2.3 nM CDD
1NRS   LEU-ASP-PRO-ARG
1NY2   ASP-PHE-GLU-GLU-ILE-PRO-GLU-GLU-TYS-LEU
1NZQ ic50 = 11.0 nM 162
1O0D ic50 = 6.2 nM 163
1O2G Ki = 0.76 uM 696
1O5G Ki = 11.0 uM CR9
1OYT Ki = 0.057 uM FSN
1QBV Ki = 4100.0 nM PPX
1QHR   ASP-PHE-GLU-GLU-ILE-PRO-GLU-GLU-TYS-LEU
1QJ1 ic50 = 9.0 nM ASP-PHE-GLU-GLU-ILE-PRO-GLU-GLU-TYS-LEU
1QJ6 ic50 = 18.0 nM ASP-PHE-GLU-GLU-ILE-PRO-GLU-GLU-TYS-LEU
1QJ7 ic50 = 18.0 nM ASP-PHE-GLU-GLU-ILE-PRO-GLU-GLU-TYS-LEU
1SB1 Ki = 128.0 nM 165
1T4U   81A
1T4V ic50 = 0.021 uM 14A
1TOM Ki = 0.09 nM MIN
1TWX   ASP-PHE-GLU-GLU-ILE-PRO-GLY-GLU-STY-LEU
1UMA   IN2
1VR1   ASP-PHE-GLU-GLU-ILE-PRO-GLU-GLU-TYR-LEU-SFO
1VZQ Ki = 36.0 nM SHY
1W7G Ki ~ 13.0 uM MIU
1WAY ic50 = 400.0 uM L02
1WBG ic50 = 1.0 mM L03
1XMN   SGN-IDS-SGN-IDS-SGN
1YPE Ki = 8.0 nM UIP
1YPG Ki = 10.0 nM UIR
1YPJ Ki = 95.0 nM UIB
1YPK   CCR
1YPL Ki = 10.6 uM RA8
1YPM Ki = 1.9 uM RA4
2A2X ic50 = 20.2 nM NA9
2ANK ic50 = 47.3 nM N12
2ANM ic50 = 1.8 nM CDO
2C8W ic50 = 3.5 nM C7M
2C8X ic50 = 220.0 nM C5M
2C8Y   C3M
2C8Z ic50 > 1.0 mM C2A
2C90 ic50 = 330.0 uM C1M
2C93 ic50 = 12.0 uM C4M
2CF8 Ki = 0.0080 uM ESH
2CF9 Ki = 0.015 uM 348
2CN0 Ki = 22.0 nM F25
2FEQ ic50 = 1.4 nM 34P
2FES ic50 = 0.98 nM 3SP
2GDE ic50 = 5.7 nM SN3
2H9T   SVR
2JH0 Ki = 2.0 nM 701
2JH5 Ki = 367.0 nM 895
2JH6 Ki = 17.0 nM 894
2R2M Ki = 47.1 nM I50
2UUF   ASP-PHE-GLU-GLU-ILE-PRO-GLU-GLU-TYS-LEU
2UUJ   896
2UUK   ASP-PHE-GLU-GLU-ILE-PRO-GLU-GLU-TYS-LEU
2V3H   PHE-GLU-GLU-ILE-PRO-GLU-GLU-TYR-LEU-GLN-SIN
2V3O   PHE-GLU-GLU-ILE-PRO-GLU-GLU-TYR-LEU-GLN-SIN
2ZC9 Ki = 180.0 nM 22U
2ZDA   32U
2ZDV   37U
2ZF0   51U
2ZFP Ki = 6.8 uM 19U
2ZGB Ki = 0.54 uM 21U
2ZGX Ki = 180.0 nM 29U
2ZHQ Ki = 0.75 uM 27U
2ZI2 Ki = 5.7 uM 24U
2ZNK Ki = 0.02 uM 31U
2ZO3 Ki = 0.1 nM 33U
3BF6 ic50 = 40.0 uM SVR
3BIU   10U
3BIV   11U
3BV9 ic50 = 6.9 uM DAR-OIC-PRO-DAL-4PH-NH2
3DA9 Kd = 3.1 uM 44U
3DHK Ki = 47.0 nM 23U
3DUX Ki = 100.0 nM 64U
3EGK Ki = 22.0 uM M18
3F68 Ki = 8.7 uM 91U
3HAT   MBN-ABN-RNG-GLY-VAL-ARG