FMO DATABASE

FMODB ID: 6ZJYZ

Calculation Name: 2ICT-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ICT

Chain ID: A

ChEMBL ID:

UniProt ID: P67700

Base Structure: X-ray

Registration Date: 2025-10-04

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	94
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-595642.135304
FMO2-HF: Nuclear repulsion	558632.13896
FMO2-HF: Total energy	-37009.996344
FMO2-MP2: Total energy	-37115.740214

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:1:MET)

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

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.
-141.945	-135.706	31.585	-17.107	-20.716	-0.181

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.794 / q_NPA : 0.892

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	3	MET	0	0.032	0.010	2.886	-3.979	-1.864	4.679	-2.177	-4.616	-0.012
4	A	4	ALA	0	-0.005	0.007	4.569	3.828	3.995	-0.001	-0.014	-0.152	0.000
6	A	6	HIS	0	-0.012	0.000	3.410	2.003	3.188	0.158	-0.321	-1.022	-0.003
73	A	73	ALA	0	0.046	0.027	3.592	-3.648	-3.210	0.034	-0.099	-0.373	0.000
74	A	74	TRP	0	-0.013	-0.027	3.629	-8.287	-6.857	0.400	-0.740	-1.089	-0.008
75	A	75	SER	0	0.004	-0.005	6.087	-2.137	-2.123	-0.001	-0.003	-0.011	0.000
76	A	76	LEU	0	-0.024	-0.003	2.404	-0.904	-0.661	1.498	-0.417	-1.324	-0.003
77	A	77	ALA	0	-0.014	-0.015	2.586	-8.999	-7.719	3.171	-1.369	-3.082	-0.004
78	A	78	GLU	-1	-0.860	-0.906	3.298	-37.648	-38.021	0.071	0.638	-0.337	0.000
80	A	80	GLU	-1	-0.842	-0.915	1.824	-147.012	-147.272	21.576	-12.605	-8.710	-0.151
5	A	5	ASN	0	0.011	0.006	6.304	3.079	3.079	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.089	0.049	6.984	-1.455	-1.455	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.914	0.973	9.582	21.619	21.619	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.006	-0.008	10.226	1.086	1.086	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.000	0.010	13.182	0.897	0.897	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.860	-0.947	14.273	-18.303	-18.303	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.039	0.027	13.673	0.599	0.599	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.044	-0.007	16.554	0.821	0.821	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.064	-0.058	19.212	0.534	0.534	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.902	-0.946	17.951	-14.559	-14.559	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.026	-0.008	20.011	0.561	0.561	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.084	-0.046	22.477	0.581	0.581	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.863	-0.919	23.711	-11.555	-11.555	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.971	-0.981	23.624	-11.451	-11.451	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.066	-0.033	26.063	0.451	0.451	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.065	-0.023	28.711	0.434	0.434	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.036	-0.002	28.336	0.307	0.307	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.009	-0.040	28.313	-0.350	-0.350	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.032	0.004	25.469	0.044	0.044	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.930	0.940	27.959	9.020	9.020	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.858	-0.883	31.129	-8.708	-8.708	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.088	0.043	22.211	0.036	0.036	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.056	-0.037	27.737	-0.034	-0.034	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.937	0.969	28.637	8.539	8.539	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.020	0.013	29.190	0.144	0.144	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.028	0.006	22.582	-0.040	-0.040	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.907	-0.945	27.771	-9.002	-9.002	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.070	-0.031	24.802	-0.201	-0.201	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.041	0.024	28.687	0.214	0.214	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.069	0.007	27.942	-0.412	-0.412	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.010	0.014	27.352	-0.361	-0.361	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.003	-0.005	23.804	-0.464	-0.464	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.063	0.035	23.071	-0.552	-0.552	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.008	-0.012	22.696	-0.396	-0.396	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.894	0.959	21.041	11.686	11.686	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.028	0.020	17.350	-0.703	-0.703	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.035	0.020	17.754	-0.796	-0.796	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.059	-0.048	18.484	-0.572	-0.572	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.030	0.017	15.002	-0.562	-0.562	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.846	0.928	15.294	14.327	14.327	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.039	-0.023	17.857	0.567	0.567	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.012	0.019	13.634	-0.360	-0.360	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.016	0.000	14.019	1.091	1.091	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.023	0.009	14.594	-0.498	-0.498	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.056	0.007	16.269	0.205	0.205	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.906	-0.946	18.296	-11.084	-11.084	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.012	-0.005	18.776	0.393	0.393	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.021	0.011	16.781	0.165	0.165	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.014	-0.005	18.755	0.226	0.226	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.901	0.971	22.139	10.739	10.739	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.050	0.014	18.572	0.315	0.315	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.099	-0.052	21.278	0.249	0.249	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.033	-0.013	22.731	0.287	0.287	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.037	-0.023	25.399	0.232	0.232	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.031	-0.012	21.589	0.117	0.117	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.050	0.049	23.693	0.158	0.158	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.008	-0.013	18.368	-0.497	-0.497	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.026	0.010	18.129	0.162	0.162	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.050	0.012	18.125	-0.559	-0.559	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.008	-0.020	12.129	0.092	0.092	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.031	0.013	13.453	-1.377	-1.377	0.000	0.000	0.000	0.000
67	A	67	TRP	0	0.073	0.008	13.194	-1.505	-1.505	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.003	-0.004	12.554	-0.857	-0.857	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.018	0.014	9.385	-1.529	-1.529	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.020	0.022	8.114	-2.238	-2.238	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.022	0.006	8.460	-0.672	-0.672	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.049	-0.033	6.949	-0.926	-0.926	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.022	0.001	6.082	0.520	0.520	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.797	0.889	5.407	42.924	42.924	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.030	-0.013	7.223	4.561	4.561	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.028	0.003	8.933	3.402	3.402	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.737	-0.813	9.672	-23.955	-23.955	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.038	-0.003	9.532	1.830	1.830	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.055	-0.042	12.234	1.746	1.746	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.843	0.893	13.816	19.376	19.376	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.007	0.028	13.356	1.129	1.129	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.857	0.909	16.132	17.546	17.546	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.932	0.970	13.334	18.035	18.035	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.051	0.027	17.794	0.530	0.530	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.026	-0.017	20.641	-0.345	-0.345	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.004	-0.014	23.492	-0.053	-0.053	0.000	0.000	0.000	0.000
94	A	94	GLN	-1	-0.940	-0.947	26.894	-9.807	-9.807	0.000	0.000	0.000	0.000

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