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PyDISH No: 08837

PDB: 4k9w,
chainID: C, resSeq: 601
heme type: B

distortion

Protein data

function: oxidoreductase
experiment: X-RAY DIFFRACTION
resolution: 2.399 Å

axial ligand #1: CYS

chainID: C,
resSeq: 442,
Coordination distance[Å]: 2.014
molecule: Cytochrome P450 3A4
EC number: 1.14.13.-, 1.14.13.157, 1.14.13.32, 1.14.13.67, 1.14.13.97
Organism: Homo sapiens

axial ligand #2: 7AW

chainID: C,
resSeq: 602,
Coordination distance[Å]: 2.06
molecule: N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5S)-1-phenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}octan-2-yl]-L-valinamide

List of other hemes in pdb:4k9w

ID of heme Distortion Axial ligands on heme Function & structure
4k9w-A-601
 sad. -0.31
ruf. +0.43
dom. -0.02
bre. -0.38
 CYS chainID: A,
resSeq: 442,
molecule: Cytochrome P450 3A4		 oxidoreductase
oligomeric count: 1
pocket vol.: 394.0 Å3
d(Fe-oop): 0.378 Å
7AW chainID: A, resSeq: 602,
molecule: N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5S)-1-phenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}octan-2-yl]-L-valinamide
4k9w-B-601
 sad. -0.39
ruf. +0.37
dom. -0.03
bre. -0.34
 CYS chainID: B,
resSeq: 442,
molecule: Cytochrome P450 3A4		 oxidoreductase
oligomeric count: 1
pocket vol.: 418.0 Å3
d(Fe-oop): 0.428 Å
7AW chainID: B, resSeq: 602,
molecule: N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5S)-1-phenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}octan-2-yl]-L-valinamide
4k9w-D-601
 sad. -0.48
ruf. +0.54
dom. -0.13
bre. -0.31
 CYS chainID: D,
resSeq: 442,
molecule: Cytochrome P450 3A4		 oxidoreductase
oligomeric count: 1
pocket vol.: 424.0 Å3
d(Fe-oop): 0.474 Å
7AW chainID: D, resSeq: 602,
molecule: N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5S)-1-phenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}octan-2-yl]-L-valinamide