FMO DATABASE

FMODB ID: 8KQ3Y

Calculation Name: 6FXC-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6FXC

Chain ID: A

ChEMBL ID:

UniProt ID: Q2YSH7

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

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	59
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-323119.130235
FMO2-HF: Nuclear repulsion	297390.737834
FMO2-HF: Total energy	-25728.392402
FMO2-MP2: Total energy	-25800.694208

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
233.204	236.804	2.932	-2.99	-3.544	-0.032

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.924 / q_NPA : 0.949

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	4	THR	0	0.126	0.048	3.886	3.865	5.161	-0.006	-0.524	-0.767	0.000
4	A	5	SER	0	0.013	0.013	2.098	-13.643	-11.755	2.938	-2.337	-2.489	-0.031
5	A	6	MET	0	0.003	-0.004	4.001	9.604	10.020	0.000	-0.129	-0.288	-0.001
6	A	7	VAL	0	0.000	0.011	6.523	4.877	4.877	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.054	0.027	7.496	3.399	3.399	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.913	0.948	6.782	38.010	38.010	0.000	0.000	0.000	0.000
9	A	10	GLN	0	0.014	0.012	9.888	3.341	3.341	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.007	-0.003	12.007	1.061	1.061	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.974	1.013	12.982	20.936	20.936	0.000	0.000	0.000	0.000
12	A	13	LYS	1	1.029	1.015	14.792	13.035	13.035	0.000	0.000	0.000	0.000
13	A	14	GLN	0	-0.048	-0.030	14.343	0.551	0.551	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.923	0.956	17.640	14.324	14.324	0.000	0.000	0.000	0.000
15	A	16	TYR	0	0.046	0.014	20.186	0.708	0.708	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.096	0.051	20.800	-0.710	-0.710	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.015	0.014	21.378	0.042	0.042	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.861	0.932	16.331	17.268	17.268	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.883	-0.949	17.629	-15.654	-15.654	0.000	0.000	0.000	0.000
20	A	21	TYR	0	0.022	0.032	10.294	-1.692	-1.692	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.009	-0.001	15.272	-0.136	-0.136	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.841	0.911	7.210	32.218	32.218	0.000	0.000	0.000	0.000
23	A	24	CYS	0	-0.025	0.023	13.692	1.859	1.859	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.778	-0.896	14.376	-18.791	-18.791	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.977	0.995	14.599	16.361	16.361	0.000	0.000	0.000	0.000
26	A	27	CYS	0	-0.130	-0.066	13.454	-0.424	-0.424	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.052	0.025	9.070	-0.655	-0.655	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.927	0.962	8.981	17.076	17.076	0.000	0.000	0.000	0.000
29	A	30	PRO	0	0.074	0.027	9.977	1.114	1.114	0.000	0.000	0.000	0.000
30	A	31	HIS	0	0.012	0.007	13.020	1.073	1.073	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.049	-0.047	14.936	0.910	0.910	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.044	0.034	16.371	0.358	0.358	0.000	0.000	0.000	0.000
33	A	34	TYR	0	0.051	0.039	18.944	0.515	0.515	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.983	0.977	22.666	12.770	12.770	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.986	1.011	23.938	11.012	11.012	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.005	-0.020	23.692	0.364	0.364	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.869	0.939	16.034	18.844	18.844	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.063	0.040	18.865	-0.945	-0.945	0.000	0.000	0.000	0.000
39	A	41	ARG	1	1.005	0.992	17.920	15.407	15.407	0.000	0.000	0.000	0.000
40	A	42	ILE	0	-0.021	-0.009	16.190	0.442	0.442	0.000	0.000	0.000	0.000
41	A	43	CYS	0	0.039	-0.013	17.753	0.387	0.387	0.000	0.000	0.000	0.000
42	A	44	PHE	0	0.031	0.032	19.680	0.355	0.355	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.956	0.986	22.474	12.531	12.531	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.861	-0.915	21.359	-12.607	-12.607	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.016	-0.023	21.786	0.355	0.355	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.001	0.014	24.979	0.392	0.392	0.000	0.000	0.000	0.000
47	A	49	TYR	0	0.005	-0.010	27.233	0.378	0.378	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.869	0.933	23.064	13.116	13.116	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.032	0.025	28.701	0.086	0.086	0.000	0.000	0.000	0.000
50	A	52	GLN	0	-0.054	-0.038	26.024	-0.129	-0.129	0.000	0.000	0.000	0.000
51	A	53	ILE	0	-0.065	-0.016	26.521	-0.239	-0.239	0.000	0.000	0.000	0.000
52	A	54	PRO	0	0.057	0.016	29.118	0.275	0.275	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.009	-0.009	32.091	-0.157	-0.157	0.000	0.000	0.000	0.000
54	A	56	VAL	0	0.001	0.023	29.643	0.042	0.042	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.949	0.972	32.897	8.589	8.589	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.959	0.977	31.830	8.827	8.827	0.000	0.000	0.000	0.000
57	A	59	ALA	0	-0.044	-0.042	32.635	-0.262	-0.262	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.029	-0.013	35.155	0.117	0.117	0.000	0.000	0.000	0.000
59	A	61	TRP	-1	-0.871	-0.910	35.854	-7.546	-7.546	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)