FMO DATABASE

FMODB ID: QKLRY

Calculation Name: 1CI6-B-Xray547

Preferred Name:

Target Type:

Ligand Name: beta-mercaptoethanol | fe (iii) ion

Ligand 3-letter code: BME | FE

Ligand of Interest (LOI):

PDB ID: 1CI6

Chain ID: B

ChEMBL ID:

UniProt ID: P18848

Base Structure: X-ray

Registration Date: 2025-09-02

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	47
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-194205.074765
FMO2-HF: Nuclear repulsion	174552.427946
FMO2-HF: Total energy	-19652.646819
FMO2-MP2: Total energy	-19710.350414

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:239:SER)

Summations of interaction energy for fragment #1(A:239:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
72.257	75.838	0.462	-1.525	-2.519	-0.005

Interaction energy analysis for fragmet #1(A:239:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.873 / q_NPA : 0.924

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	241	ASP	-1	-0.817	-0.905	3.359	-49.715	-47.380	0.003	-1.005	-1.333	-0.004
4	A	242	LYS	1	0.968	0.987	2.449	55.337	56.583	0.459	-0.520	-1.186	-0.001
5	A	243	ALA	0	0.019	0.011	4.907	6.971	6.971	0.000	0.000	0.000	0.000
6	A	244	LYS	1	0.951	0.979	6.867	30.840	30.840	0.000	0.000	0.000	0.000
7	A	245	MET	0	0.004	0.007	7.237	3.320	3.320	0.000	0.000	0.000	0.000
8	A	246	ARG	1	1.044	1.035	9.070	25.845	25.845	0.000	0.000	0.000	0.000
9	A	247	ASN	0	-0.047	-0.008	10.705	2.952	2.952	0.000	0.000	0.000	0.000
10	A	248	LEU	0	0.025	0.007	12.013	1.603	1.603	0.000	0.000	0.000	0.000
11	A	249	GLU	-1	-0.864	-0.943	11.777	-23.159	-23.159	0.000	0.000	0.000	0.000
12	A	250	THR	0	-0.053	-0.039	14.371	1.477	1.477	0.000	0.000	0.000	0.000
13	A	251	GLN	0	-0.049	-0.036	15.823	1.837	1.837	0.000	0.000	0.000	0.000
14	A	252	HIS	0	-0.050	-0.020	18.288	0.931	0.931	0.000	0.000	0.000	0.000
15	A	253	LYS	1	0.986	0.997	19.383	14.650	14.650	0.000	0.000	0.000	0.000
16	A	254	VAL	0	0.001	-0.002	20.857	0.722	0.722	0.000	0.000	0.000	0.000
17	A	255	LEU	0	0.000	0.019	22.479	0.720	0.720	0.000	0.000	0.000	0.000
18	A	256	GLU	-1	-0.860	-0.931	22.272	-13.194	-13.194	0.000	0.000	0.000	0.000
19	A	257	LEU	0	-0.012	-0.017	23.795	0.508	0.508	0.000	0.000	0.000	0.000
20	A	258	THR	0	-0.033	-0.021	26.620	0.493	0.493	0.000	0.000	0.000	0.000
21	A	259	ALA	0	0.047	0.024	28.734	0.431	0.431	0.000	0.000	0.000	0.000
22	A	260	GLU	-1	-0.895	-0.931	29.769	-9.785	-9.785	0.000	0.000	0.000	0.000
23	A	261	ASN	0	-0.034	-0.018	30.943	0.505	0.505	0.000	0.000	0.000	0.000
24	A	262	GLU	-1	-0.898	-0.948	32.693	-8.948	-8.948	0.000	0.000	0.000	0.000
25	A	263	ARG	1	0.821	0.894	33.382	9.520	9.520	0.000	0.000	0.000	0.000
26	A	264	LEU	0	-0.040	-0.023	33.284	0.335	0.335	0.000	0.000	0.000	0.000
27	A	265	GLN	0	0.022	0.005	36.845	0.279	0.279	0.000	0.000	0.000	0.000
28	A	266	LYS	1	0.860	0.918	38.842	8.117	8.117	0.000	0.000	0.000	0.000
29	A	267	LYS	1	0.957	0.984	40.174	7.958	7.958	0.000	0.000	0.000	0.000
30	A	268	VAL	0	0.038	0.019	39.997	0.220	0.220	0.000	0.000	0.000	0.000
31	A	269	GLU	-1	-0.813	-0.884	41.840	-7.374	-7.374	0.000	0.000	0.000	0.000
32	A	270	GLN	0	-0.068	-0.033	44.652	0.169	0.169	0.000	0.000	0.000	0.000
33	A	271	LEU	0	0.079	0.028	43.696	0.140	0.140	0.000	0.000	0.000	0.000
34	A	272	SER	0	-0.035	-0.025	45.953	0.159	0.159	0.000	0.000	0.000	0.000
35	A	273	ARG	1	0.913	0.962	46.737	6.826	6.826	0.000	0.000	0.000	0.000
36	A	274	GLU	-1	-0.912	-0.932	50.065	-6.175	-6.175	0.000	0.000	0.000	0.000
37	A	275	LEU	0	0.027	0.005	49.593	0.151	0.151	0.000	0.000	0.000	0.000
38	A	276	SER	0	-0.028	-0.019	52.377	0.163	0.163	0.000	0.000	0.000	0.000
39	A	277	THR	0	-0.015	-0.015	54.285	0.146	0.146	0.000	0.000	0.000	0.000
40	A	278	LEU	0	0.025	0.008	53.815	0.119	0.119	0.000	0.000	0.000	0.000
41	A	279	ARG	1	0.932	0.957	53.832	5.904	5.904	0.000	0.000	0.000	0.000
42	A	280	ASN	0	-0.008	-0.023	57.790	0.119	0.119	0.000	0.000	0.000	0.000
43	A	281	LEU	0	0.000	0.024	60.167	0.088	0.088	0.000	0.000	0.000	0.000
44	A	282	PHE	0	0.006	-0.005	59.023	0.073	0.073	0.000	0.000	0.000	0.000
45	A	283	LYS	1	0.825	0.935	59.190	5.436	5.436	0.000	0.000	0.000	0.000
46	A	284	GLN	0	-0.074	-0.040	63.545	0.067	0.067	0.000	0.000	0.000	0.000
47	A	285	LEU	-1	-0.913	-0.939	66.324	-4.524	-4.524	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:239:SER)