Structure of PDB 4i9d Chain A Binding Site BS01 |
| >4i9d Chain A (length=498) Species: 469008 (Escherichia coli BL21(DE3))
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PDEITTAWPVNVGPLNPHLYTPNQMFAQSMVYEPLVKYQADGSVIPWLAK
SWTHSEDGKTWTFTLRDDVKFSNGEPFDAEAAAENFRAVLDNRQRHAWLE
LANQIVDVKALSKTELQITLKSAYYPFLQELALPRPFRFIAPSQFKNHET
MNGIKAPIGTGPWILQESKLNQYDVFVRNENYWGEKPAIKKITFNVIPDP
TTRAVAFETGDIDLLYGNEGLLPLDTFARFSQNPAYHTQLSQPIETVMLA
LNTAKAPTNELAVREALNYAVNKKSLIDNALYGTQQVADTLFAPSVPYAN
LGLKPSQYDPQKAKALLEKAGWTLPAGKDIREKNGQPLRIELSFIGTDAL
SKSMAEIIQADMRQIGADVSLIGEEESSIYARQRDGRFGMIFHRTWGAPY
DPHAFLSSMRVPSHADFQAQQGLADKPLIDKEIGEVLATHDETQRQALYR
DILTRLHDEAVYLPISYISMMVVSKPELGNIPYAPIATEIPFEQIKPV |
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| Ligand ID | L4D |
| InChI | InChI=1S/C17H22N4O2.Fe/c1-20(12-15-6-2-4-8-18-15)10-11-21(14-17(22)23)13-16-7-3-5-9-19-16;/h2-9H,10-14H2,1H3,(H,22,23);/q;+3/p-1 |
| InChIKey | KEGLXUIHTNIIAB-UHFFFAOYSA-M |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | C[N]12CC[N]34[Fe+2]1([N]5=C(C2)C=CC=C5)([N]6=CC=CC=C6C3)OC(=O)C4 | | CACTVS 3.370 | CN12|[Fe++]|3|4(OC(=O)CN|3(CC1)Cc5ccccn|45)|n6ccccc6C2 | | ACDLabs 12.01 | O=C5O[Fe+2]346n1ccccc1CN6(CCN4(Cc2ccccn23)C)C5 |
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| Formula | C17 H21 Fe N4 O2 |
| Name | {(S)-N-(2-{methyl[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-N-[(pyridin-2-yl-kappaN)methyl]glycinato-kappa~2~N,O}iron(2+);
{N,N'-Bis(2-pyridylmethyl)-N-carboxymethyl-N'-methyl}iron(2+) |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 4i9d Chain A Residue 631
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| Enzyme Commision number |
3.6.3.24: Transferred entry: 7.2.2.11. |
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