FMO DATABASE

FMODB ID: KKVY3

Calculation Name: 1CI6-A-Xray547

Preferred Name:

Target Type:

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

Ligand 3-letter code: BME | FE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1CI6

Chain ID: A

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
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	56
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-233100.714468
FMO2-HF: Nuclear repulsion	210155.710117
FMO2-HF: Total energy	-22945.004351
FMO2-MP2: Total energy	-23012.200659

3D Structure Molmil

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:286:GLU)

Summations of interaction energy for fragment #1(A:286:GLU)

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.
-113.421	-117.432	33.995	-14.115	-15.868	0.163

Interaction energy analysis for fragmet #1(A:286:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.080 / q_NPA : 0.044

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	288	ASN	0	0.026	0.027	1.973	-12.004	-11.649	9.667	-4.552	-5.470	0.048
4	A	289	LYS	1	0.967	0.954	1.762	-84.485	-89.963	24.311	-9.008	-9.824	0.113
5	A	290	THR	0	-0.027	-0.011	3.437	-9.823	-8.711	0.017	-0.555	-0.574	0.002
6	A	291	ALA	0	0.004	0.004	5.745	-0.777	-0.777	0.000	0.000	0.000	0.000
7	A	292	ALA	0	0.031	0.010	6.618	-1.616	-1.616	0.000	0.000	0.000	0.000
8	A	293	THR	0	-0.050	-0.030	7.633	-1.049	-1.049	0.000	0.000	0.000	0.000
9	A	294	ARG	1	0.989	0.988	8.491	3.724	3.724	0.000	0.000	0.000	0.000
10	A	295	TYR	0	0.025	0.023	11.220	-0.263	-0.263	0.000	0.000	0.000	0.000
11	A	296	ARG	1	0.967	0.977	8.624	-5.392	-5.392	0.000	0.000	0.000	0.000
12	A	297	GLN	0	-0.028	-0.011	12.753	-0.318	-0.318	0.000	0.000	0.000	0.000
13	A	298	LYS	1	0.894	0.928	15.724	-0.567	-0.567	0.000	0.000	0.000	0.000
14	A	299	LYS	1	0.859	0.918	16.913	-1.387	-1.387	0.000	0.000	0.000	0.000
15	A	300	ARG	1	0.946	0.984	15.611	-0.237	-0.237	0.000	0.000	0.000	0.000
16	A	301	ALA	0	0.061	0.029	20.070	-0.036	-0.036	0.000	0.000	0.000	0.000
17	A	302	GLU	-1	-0.806	-0.878	20.518	0.821	0.821	0.000	0.000	0.000	0.000
18	A	303	GLN	0	0.016	0.015	23.065	-0.078	-0.078	0.000	0.000	0.000	0.000
19	A	304	GLU	-1	-0.913	-0.963	22.792	-0.044	-0.044	0.000	0.000	0.000	0.000
20	A	305	ALA	0	-0.016	-0.005	25.991	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	306	LEU	0	0.029	0.023	27.612	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	307	THR	0	-0.019	-0.018	28.307	0.002	0.002	0.000	0.000	0.000	0.000
23	A	308	GLY	0	0.001	-0.002	30.242	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	309	GLU	-1	-0.953	-0.978	31.944	0.190	0.190	0.000	0.000	0.000	0.000
25	A	310	CYS	0	-0.015	-0.007	33.432	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	311	LYS	1	0.851	0.905	34.611	-0.154	-0.154	0.000	0.000	0.000	0.000
27	A	312	GLU	-1	-0.835	-0.914	35.585	-0.045	-0.045	0.000	0.000	0.000	0.000
28	A	313	LEU	0	-0.047	-0.022	37.922	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	314	GLU	-1	-0.840	-0.899	39.252	0.195	0.195	0.000	0.000	0.000	0.000
30	A	315	LYS	1	0.851	0.905	37.318	0.008	0.008	0.000	0.000	0.000	0.000
31	A	316	LYS	1	0.933	0.974	39.468	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	317	ASN	0	0.020	0.000	43.876	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	318	GLU	-1	-0.829	-0.891	45.247	0.130	0.130	0.000	0.000	0.000	0.000
34	A	319	ALA	0	0.067	0.034	46.619	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	320	LEU	0	-0.068	-0.039	47.227	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	321	LYS	1	0.841	0.910	47.211	-0.146	-0.146	0.000	0.000	0.000	0.000
37	A	322	GLU	-1	-0.902	-0.943	49.668	0.019	0.019	0.000	0.000	0.000	0.000
38	A	323	ARG	1	0.919	0.957	52.353	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	324	ALA	0	-0.007	0.000	54.338	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	325	ASP	-1	-0.841	-0.932	55.491	0.077	0.077	0.000	0.000	0.000	0.000
41	A	326	SER	0	-0.049	-0.023	57.049	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	327	LEU	0	-0.021	-0.012	57.867	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	328	ALA	0	-0.013	0.000	60.190	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	329	LYS	1	0.868	0.930	58.631	-0.054	-0.054	0.000	0.000	0.000	0.000
45	A	330	GLU	-1	-0.938	-0.958	62.303	0.001	0.001	0.000	0.000	0.000	0.000
46	A	331	ILE	0	-0.034	-0.034	63.215	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	332	GLN	0	-0.085	-0.049	66.183	0.004	0.004	0.000	0.000	0.000	0.000
48	A	333	TYR	0	0.029	0.019	67.621	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	334	LEU	0	-0.021	-0.021	68.086	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	335	LYS	1	0.889	0.963	67.990	-0.056	-0.056	0.000	0.000	0.000	0.000
51	A	336	ASP	-1	-0.795	-0.894	71.299	0.043	0.043	0.000	0.000	0.000	0.000
52	A	337	LEU	0	-0.020	-0.012	73.628	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	338	ILE	0	-0.081	-0.045	74.407	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	339	GLU	-1	-0.991	-1.006	74.646	0.048	0.048	0.000	0.000	0.000	0.000
55	A	340	GLU	-1	-1.043	-1.008	77.734	0.020	0.020	0.000	0.000	0.000	0.000
56	A	341	VAL	-1	-1.017	-0.987	79.941	0.021	0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:286:GLU)