FMO DATABASE

FMODB ID: 4Y6LN

Calculation Name: 2IXQ-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 2IXQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q47038

Base Structure: SolutionNMR

Registration Date: 2025-10-05

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	141
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1204911.646645
FMO2-HF: Nuclear repulsion	1150885.75162
FMO2-HF: Total energy	-54025.895025
FMO2-MP2: Total energy	-54182.911874

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:1:SER)

Summations of interaction energy for fragment #1(A:1: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.
-132.667	-130.419	16.161	-10.207	-8.204	-0.132

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.762 / q_NPA : 0.850

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

Sort

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	GLU	-1	-0.836	-0.915	1.739	-114.950	-113.776	15.905	-9.899	-7.180	-0.129
4	A	4	LEU	0	-0.025	0.029	5.098	7.103	7.229	-0.001	-0.009	-0.116	0.000
28	A	28	ILE	0	0.011	0.020	4.170	2.931	3.018	-0.001	-0.012	-0.074	0.000
30	A	30	ARG	1	0.929	0.964	4.452	39.159	39.298	-0.001	-0.015	-0.123	0.000
128	A	129	THR	0	-0.008	-0.016	2.734	-9.099	-8.393	0.260	-0.270	-0.697	-0.003
129	A	130	PRO	0	-0.018	-0.004	5.091	1.281	1.297	-0.001	-0.002	-0.014	0.000
5	A	5	HIS	0	-0.018	-0.013	8.800	0.498	0.498	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.057	-0.020	11.487	1.427	1.427	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.822	-0.907	15.231	-17.275	-17.275	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.026	-0.027	18.506	0.457	0.457	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.876	0.947	22.206	11.480	11.480	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.003	-0.014	25.187	0.617	0.617	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.008	0.017	25.322	0.124	0.124	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.034	-0.061	26.185	0.136	0.136	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.008	-0.011	29.586	-0.065	-0.065	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.012	0.019	32.981	-0.084	-0.084	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.032	-0.026	36.212	0.016	0.016	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.058	-0.015	30.741	-0.224	-0.224	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.952	0.956	34.882	8.500	8.500	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.859	-0.918	33.663	-9.125	-9.125	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.008	-0.005	31.327	0.158	0.158	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.011	0.005	30.619	-0.260	-0.260	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.864	0.933	25.042	12.367	12.367	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.007	0.019	24.637	0.277	0.277	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.029	0.021	20.157	-0.126	-0.126	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.053	-0.061	19.541	0.808	0.808	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.024	0.036	15.819	-0.284	-0.284	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.845	0.918	11.727	22.789	22.789	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.015	0.001	9.735	-1.650	-1.650	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.086	0.003	7.259	-0.949	-0.949	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.869	-0.929	8.298	-21.755	-21.755	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.005	-0.003	11.805	-0.072	-0.072	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.009	-0.002	12.361	-0.045	-0.045	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.005	-0.009	14.821	0.419	0.419	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.005	-0.025	15.465	0.814	0.814	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.043	0.010	11.095	-1.204	-1.204	0.000	0.000	0.000	0.000
37	A	37	HIS	0	-0.063	-0.030	11.632	-0.302	-0.302	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.038	0.015	12.157	-2.235	-2.235	0.000	0.000	0.000	0.000
39	A	39	TRP	0	0.021	0.022	10.016	1.594	1.594	0.000	0.000	0.000	0.000
40	A	40	MET	0	-0.055	-0.004	16.625	-0.458	-0.458	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.005	0.002	16.964	0.504	0.504	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.737	-0.869	19.697	-13.726	-13.726	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.857	0.911	23.300	11.008	11.008	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.014	0.007	22.253	0.649	0.649	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.001	0.004	26.087	0.336	0.336	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.834	-0.918	28.199	-10.220	-10.220	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.001	-0.001	26.115	-0.556	-0.556	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.729	0.856	26.297	11.055	11.055	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.025	0.018	22.365	-0.328	-0.328	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.743	-0.864	22.605	-12.540	-12.540	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.845	0.905	24.415	10.526	10.526	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.020	-0.015	20.828	0.313	0.313	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.036	-0.013	27.642	-0.082	-0.082	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.029	0.032	24.514	-0.080	-0.080	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.017	-0.019	26.250	0.850	0.850	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.016	-0.030	27.254	-0.392	-0.392	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.860	0.916	25.343	11.524	11.524	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.899	-0.946	27.699	-9.613	-9.613	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.010	0.032	30.541	0.218	0.218	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.804	0.872	32.040	9.422	9.422	0.000	0.000	0.000	0.000
61	A	61	HIS	0	-0.008	0.011	33.421	0.262	0.262	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.871	-0.923	31.819	-9.524	-9.524	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.002	-0.005	27.682	0.117	0.117	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.874	0.933	29.208	9.290	9.290	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.025	0.016	24.560	0.028	0.028	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.929	0.959	26.631	10.356	10.356	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.022	-0.020	20.795	-0.136	-0.136	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.000	0.006	21.641	-0.428	-0.428	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.001	0.013	22.727	0.154	0.154	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.985	-0.993	23.790	-11.603	-11.603	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.066	0.037	24.275	0.279	0.279	0.000	0.000	0.000	0.000
72	A	72	TRP	0	-0.089	-0.054	16.454	-1.112	-1.112	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.050	0.023	20.525	0.894	0.894	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.014	-0.020	20.376	-0.858	-0.858	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.012	0.011	17.376	0.493	0.493	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.866	0.925	16.287	16.392	16.392	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.008	-0.002	15.050	-0.292	-0.292	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.872	-0.919	11.567	-21.040	-21.040	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.007	0.001	14.592	0.215	0.215	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.044	-0.040	16.873	1.124	1.124	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.827	0.911	19.688	12.966	12.966	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.058	0.015	17.370	-0.973	-0.973	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.083	-0.022	17.841	0.983	0.983	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.017	0.025	16.073	-1.564	-1.564	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.917	0.987	16.858	17.520	17.520	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.047	0.004	17.010	-0.999	-0.999	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.016	-0.007	14.467	-0.249	-0.249	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.008	-0.019	14.158	-0.460	-0.460	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.874	-0.927	14.712	-19.132	-19.132	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.926	-0.955	10.971	-26.069	-26.069	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.047	-0.045	10.201	-3.828	-3.828	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.019	0.015	12.337	2.199	2.199	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.033	0.007	14.492	-1.104	-1.104	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.008	-0.008	13.870	0.763	0.763	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.839	-0.903	18.820	-13.637	-13.637	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.029	0.002	21.219	0.230	0.230	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.027	-0.003	23.823	0.518	0.518	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.047	0.022	27.521	0.015	0.015	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.852	-0.946	29.495	-10.000	-10.000	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.023	0.010	32.661	0.150	0.150	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.120	-0.068	34.342	0.378	0.378	0.000	0.000	0.000	0.000
102	A	102	GLN	0	0.049	0.027	37.326	0.173	0.173	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.811	-0.892	37.859	-8.403	-8.403	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.070	-0.024	32.205	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.048	0.025	36.328	0.051	0.051	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.047	0.015	35.430	-0.325	-0.325	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.054	0.025	33.454	0.153	0.153	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.824	-0.879	25.893	-12.794	-12.794	0.000	0.000	0.000	0.000
109	A	109	TYR	0	0.020	0.013	27.503	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.816	0.873	21.602	13.524	13.524	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.041	0.014	20.600	0.255	0.255	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.014	0.010	16.699	-0.436	-0.436	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.007	-0.018	15.731	-0.992	-0.992	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.002	-0.014	12.458	-0.937	-0.937	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.061	0.019	10.667	2.416	2.416	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.010	-0.011	6.087	-3.531	-3.531	0.000	0.000	0.000	0.000
117	A	118	VAL	0	-0.004	-0.009	5.014	1.507	1.507	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.034	0.024	8.498	-0.213	-0.213	0.000	0.000	0.000	0.000
119	A	120	PRO	0	-0.016	-0.007	9.084	-1.774	-1.774	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.041	-0.025	10.258	-0.290	-0.290	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.871	-0.934	13.014	-16.316	-16.316	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.920	-0.964	15.014	-15.566	-15.566	0.000	0.000	0.000	0.000
123	A	124	ASN	0	0.008	-0.001	13.286	0.004	0.004	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.906	0.979	11.453	21.902	21.902	0.000	0.000	0.000	0.000
125	A	126	GLN	0	0.036	0.017	9.681	-4.297	-4.297	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.056	-0.034	7.019	0.780	0.780	0.000	0.000	0.000	0.000
127	A	128	PHE	0	0.006	0.004	6.093	-3.461	-3.461	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.015	-0.019	6.399	3.098	3.098	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.016	0.018	5.705	-5.766	-5.766	0.000	0.000	0.000	0.000
132	A	133	THR	0	0.009	0.006	5.798	0.122	0.122	0.000	0.000	0.000	0.000
133	A	134	THR	0	0.006	-0.001	8.216	0.959	0.959	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.069	0.038	11.199	-1.995	-1.995	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.076	-0.056	13.565	1.288	1.288	0.000	0.000	0.000	0.000
136	A	137	THR	0	-0.001	0.008	17.023	0.029	0.029	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.900	0.953	19.878	13.251	13.251	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.008	0.006	23.313	-0.060	-0.060	0.000	0.000	0.000	0.000
139	A	140	THR	0	0.039	0.004	26.675	0.099	0.099	0.000	0.000	0.000	0.000
140	A	141	VAL	0	-0.044	0.016	29.189	0.045	0.045	0.000	0.000	0.000	0.000
141	A	142	THR	-1	-0.943	-0.957	32.004	-9.128	-9.128	0.000	0.000	0.000	0.000

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