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ID of heme Axial ligands on heme Function & structure
4bmm-A-1450
sad. -0.01
ruf. -0.64
dom. -0.00
bre. +0.08
CYS chainID: A,
resSeq: 422,
molecule: STEROL 14-ALPHA DEMETHYLASE
oxidoreductase
oligomeric count: 2
pocket vol.: 458.0 Å3
d(Fe-oop): 0.001 Å
TU1 chainID: A, resSeq: 1460,

molecule: 4-[2,5-bis(fluoranyl)phenyl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide

4bmm-B-1450
sad. +0.00
ruf. -0.93
dom. +0.00
bre. +0.10
CYS chainID: B,
resSeq: 422,
molecule: STEROL 14-ALPHA DEMETHYLASE
oxidoreductase
oligomeric count: 2
pocket vol.: 453.0 Å3
d(Fe-oop): 0.001 Å
TU1 chainID: B, resSeq: 1460,

molecule: 4-[2,5-bis(fluoranyl)phenyl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide

4bmm-C-1450
sad. +0.06
ruf. -0.24
dom. +0.01
bre. +0.01
CYS chainID: C,
resSeq: 422,
molecule: STEROL 14-ALPHA DEMETHYLASE
oxidoreductase
oligomeric count: 2
pocket vol.: 487.0 Å3
d(Fe-oop): 0.003 Å
TU1 chainID: C, resSeq: 1460,

molecule: 4-[2,5-bis(fluoranyl)phenyl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide

4bmm-D-1450
sad. +0.00
ruf. -0.66
dom. -0.04
bre. +0.07
CYS chainID: D,
resSeq: 422,
molecule: STEROL 14-ALPHA DEMETHYLASE
oxidoreductase
oligomeric count: 2
pocket vol.: 474.0 Å3
d(Fe-oop): 0.005 Å
TU1 chainID: D, resSeq: 1460,

molecule: 4-[2,5-bis(fluoranyl)phenyl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide

4by0-A-1450
sad. -0.15
ruf. -0.19
dom. -0.02
bre. +0.15
CYS chainID: A,
resSeq: 422,
molecule: STEROL 14-ALPHA DEMETHYLASE
oxidoreductase
oligomeric count: 1
pocket vol.: 432.0 Å3
d(Fe-oop): 0.012 Å
5PS chainID: A, resSeq: 1460,

molecule: (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4-carboxamide

4by0-B-1450
sad. +0.08
ruf. -0.34
dom. -0.00
bre. +0.15
CYS chainID: B,
resSeq: 422,
molecule: STEROL 14-ALPHA DEMETHYLASE
oxidoreductase
oligomeric count: 1
pocket vol.: 491.0 Å3
d(Fe-oop): 0.002 Å
5PS chainID: B, resSeq: 1460,

molecule: (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4-carboxamide

4c0c-A-1450
sad. -0.17
ruf. -0.52
dom. +0.07
bre. +0.26
CYS chainID: A,
resSeq: 422,
molecule: STEROL 14-ALPHA DEMETHYLASE
oxidoreductase
oligomeric count: 3
pocket vol.: 452.0 Å3
d(Fe-oop): 0.013 Å
WVH chainID: A, resSeq: 1460,

molecule: 4-[4-[2,4-bis(fluoranyl)phenyl]piperazin-1-yl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide

4c0n-A-1157
sad. -0.47
ruf. +0.12
dom. +0.16
bre. -0.09
HIS chainID: A,
resSeq: 98,
molecule: 2-ON-2 HEMOGLOBIN
oxygen carrier
oligomeric count: 2
pocket vol.: 452.0 Å3
d(Fe-oop): 0.004 Å
OH chainID: A, resSeq: 1153,

molecule: HYDROXIDE ION

4c1m-A-605
sad. -1.13
ruf. -0.02
dom. -0.39
bre. -0.28
HIS chainID: C,
resSeq: 336,
molecule: MYELOPEROXIDASE HEAVY CHAIN
oxidoreductase
oligomeric count: 2
pocket vol.: 368.0 Å3
d(Fe-oop): 0.216 Å
NIH chainID: A, resSeq: 606,

molecule: 2-{[3,5-BIS(TRIFLUOROMETHYL)BENZYL]AMINO}-N-HYDROXY-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBOXAMIDE

4c1m-B-605
sad. -0.92
ruf. -0.03
dom. -0.35
bre. -0.32
HIS chainID: D,
resSeq: 336,
molecule: MYELOPEROXIDASE HEAVY CHAIN
oxidoreductase
oligomeric count: 2
pocket vol.: 376.0 Å3
d(Fe-oop): 0.207 Å
Not assigned.
4c27-A-1450
sad. -0.11
ruf. -0.61
dom. -0.05
bre. -0.05
CYS chainID: A,
resSeq: 422,
molecule: STEROL 14-ALPHA DEMETHYLASE
oxidoreductase
oligomeric count: 1
pocket vol.: 457.0 Å3
d(Fe-oop): 0.012 Å
26N chainID: A, resSeq: 1460,

molecule: Nalpha-(2-fluoro-4-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}benzoyl)-N-pyridin-4-yl-D-tryptophanamide

4c27-B-1450
sad. +0.11
ruf. -0.75
dom. -0.04
bre. -0.01
CYS chainID: B,
resSeq: 422,
molecule: STEROL 14-ALPHA DEMETHYLASE
oxidoreductase
oligomeric count: 1
pocket vol.: 442.0 Å3
d(Fe-oop): 0.005 Å
26N chainID: B, resSeq: 1460,

molecule: Nalpha-(2-fluoro-4-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}benzoyl)-N-pyridin-4-yl-D-tryptophanamide

4c28-A-1450
sad. -0.07
ruf. -0.69
dom. +0.07
bre. +0.04
CYS chainID: A,
resSeq: 422,
molecule: STEROL 14-ALPHA DEMETHYLASE
oxidoreductase
oligomeric count: 1
pocket vol.: 453.0 Å3
d(Fe-oop): 0.001 Å
TW5 chainID: A, resSeq: 1460,

molecule: (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide

4c28-B-1450
sad. +0.08
ruf. -0.71
dom. +0.07
bre. +0.05
CYS chainID: B,
resSeq: 422,
molecule: STEROL 14-ALPHA DEMETHYLASE
oxidoreductase
oligomeric count: 1
pocket vol.: 469.0 Å3
d(Fe-oop): 0.006 Å
TW5 chainID: B, resSeq: 1460,

molecule: (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide

4c39-A-750
sad. -0.38
ruf. -0.73
dom. +0.48
bre. -0.38
CYS chainID: A,
resSeq: 415,
molecule: NITRIC OXIDE SYNTHASE, BRAIN
oxidoreductase
oligomeric count: 2
pocket vol.: 561.0 Å3
d(Fe-oop): 0.420 Å
Not assigned.
4c39-B-750
sad. -0.35
ruf. -0.54
dom. +0.58
bre. -0.29
CYS chainID: B,
resSeq: 415,
molecule: NITRIC OXIDE SYNTHASE, BRAIN
oxidoreductase
oligomeric count: 2
pocket vol.: 544.0 Å3
d(Fe-oop): 0.403 Å
Not assigned.
4c3a-A-500
sad. -0.42
ruf. -0.61
dom. +0.60
bre. +0.09
CYS chainID: A,
resSeq: 186,
molecule: NITRIC OXIDE SYNTHASE, ENDOTHELIAL
oxidoreductase
oligomeric count: 2
pocket vol.: 518.0 Å3
d(Fe-oop): 0.039 Å
Not assigned.
4c3a-B-500
sad. -0.38
ruf. -0.53
dom. +0.62
bre. +0.05
CYS chainID: B,
resSeq: 186,
molecule: NITRIC OXIDE SYNTHASE, ENDOTHELIAL
oxidoreductase
oligomeric count: 2
pocket vol.: 522.0 Å3
d(Fe-oop): 0.038 Å
Not assigned.
4c44-A-1151
sad. -0.50
ruf. +0.17
dom. +0.19
bre. -0.01
HIS chainID: A,
resSeq: 98,
molecule: 2-ON-2 HEMOGLOBIN
oxygen carrier
oligomeric count: 2
pocket vol.: 453.0 Å3
d(Fe-oop): 0.009 Å
HOH chainID: A, resSeq: 2016,

molecule: water

4c50-A-1741
sad. -0.89
ruf. +0.13
dom. +0.11
bre. +0.25
HIS chainID: A,
resSeq: 270,
molecule: CATALASE-PEROXIDASE
oxidoreductase
oligomeric count: 2
pocket vol.: 431.0 Å3
d(Fe-oop): 0.168 Å
HOH chainID: A, resSeq: 2007,

molecule: water