FMO DATABASE

FMODB ID: YN7L2

Calculation Name: 1IGU-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IGU

Chain ID: A

ChEMBL ID:

UniProt ID: P07674

Base Structure: X-ray

Registration Date: 2025-07-08

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	111
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-313218.586542
FMO2-HF: Nuclear repulsion	290109.246486
FMO2-HF: Total energy	-23109.340057
FMO2-MP2: Total energy	-23178.404938

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:300:ASP)

Summations of interaction energy for fragment #1(A:300:ASP)

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.
5.156	7.108	0.118	-0.731	-1.339	0.001

Interaction energy analysis for fragmet #1(A:300:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.121 / q_NPA : -0.009

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].
4	A	302	ASP	0	0.108	0.015	3.697	-0.932	0.939	-0.003	-1.012	-0.857	-0.001
5	A	302	ASP	-1	-1.006	-0.852	5.437	-1.732	-1.732	0.000	0.000	0.000	0.000
6	A	303	LYS	0	0.123	-0.085	3.733	1.547	1.676	0.000	0.000	-0.130	0.000
7	A	303	LYS	1	0.818	1.045	3.238	5.653	5.482	0.123	0.336	-0.287	0.002
8	A	304	LEU	0	0.066	-0.090	4.985	-0.983	-1.038	-0.002	-0.010	0.067	0.000
9	A	304	LEU	0	-0.051	0.126	8.568	0.106	0.106	0.000	0.000	0.000	0.000
10	A	305	LYS	0	-0.015	-0.111	7.257	-0.442	-0.442	0.000	0.000	0.000	0.000
11	A	305	LYS	1	0.718	0.962	3.598	3.391	3.569	0.000	-0.045	-0.132	0.000
12	A	306	LYS	0	0.102	-0.087	7.836	0.215	0.215	0.000	0.000	0.000	0.000
13	A	306	LYS	1	0.817	1.016	11.427	0.668	0.668	0.000	0.000	0.000	0.000
14	A	307	ALA	0	0.096	-0.051	11.297	-0.095	-0.095	0.000	0.000	0.000	0.000
15	A	307	ALA	0	-0.039	0.106	12.580	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	308	ILE	0	-0.014	-0.141	13.706	0.048	0.048	0.000	0.000	0.000	0.000
17	A	308	ILE	0	-0.071	0.098	15.938	0.016	0.016	0.000	0.000	0.000	0.000
18	A	309	VAL	0	0.113	-0.075	17.317	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	309	VAL	0	-0.067	0.100	18.195	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	310	GLN	0	0.130	-0.075	19.570	0.030	0.030	0.000	0.000	0.000	0.000
21	A	310	GLN	0	-0.136	0.047	20.684	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	311	VAL	0	-0.012	-0.104	22.178	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	311	VAL	0	-0.051	0.074	23.818	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	312	GLU	0	0.160	-0.096	25.558	0.008	0.008	0.000	0.000	0.000	0.000
25	A	312	GLU	-1	-0.958	-0.800	28.948	-0.162	-0.162	0.000	0.000	0.000	0.000
26	A	313	HIS	0	0.043	-0.101	29.265	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	313	HIS	0	-0.062	0.100	31.345	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	314	ASP	0	0.061	-0.081	32.391	0.002	0.002	0.000	0.000	0.000	0.000
29	A	314	ASP	-1	-0.977	-0.858	35.898	-0.132	-0.132	0.000	0.000	0.000	0.000
30	A	315	GLU	0	0.063	-0.092	33.877	0.006	0.006	0.000	0.000	0.000	0.000
31	A	315	GLU	-1	-0.963	-0.821	34.522	-0.143	-0.143	0.000	0.000	0.000	0.000
32	A	316	ARG	0	0.083	-0.135	32.847	0.010	0.010	0.000	0.000	0.000	0.000
33	A	316	ARG	1	0.734	0.966	32.777	0.122	0.122	0.000	0.000	0.000	0.000
34	A	317	PRO	0	0.006	-0.086	27.567	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	318	ALA	0	0.137	0.003	27.151	0.015	0.015	0.000	0.000	0.000	0.000
36	A	318	ALA	0	-0.052	0.111	28.025	0.001	0.001	0.000	0.000	0.000	0.000
37	A	319	ARG	0	0.046	-0.067	23.072	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	319	ARG	1	0.751	0.966	20.216	0.266	0.266	0.000	0.000	0.000	0.000
39	A	320	LEU	0	0.122	-0.101	22.918	0.037	0.037	0.000	0.000	0.000	0.000
40	A	320	LEU	0	-0.073	0.099	22.044	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	321	ILE	0	0.036	-0.096	22.266	-0.037	-0.037	0.000	0.000	0.000	0.000
42	A	321	ILE	0	-0.130	0.091	23.950	0.002	0.002	0.000	0.000	0.000	0.000
43	A	322	LEU	0	0.064	-0.115	19.797	0.032	0.032	0.000	0.000	0.000	0.000
44	A	322	LEU	0	-0.079	0.091	17.494	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	323	ASN	0	0.057	-0.044	21.306	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	323	ASN	0	-0.103	0.042	20.631	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	324	ARG	0	0.027	-0.128	22.339	0.016	0.016	0.000	0.000	0.000	0.000
48	A	324	ARG	1	0.782	1.035	25.676	0.207	0.207	0.000	0.000	0.000	0.000
49	A	325	ARG	0	0.176	-0.059	26.099	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	325	ARG	1	0.819	1.046	27.807	0.266	0.266	0.000	0.000	0.000	0.000
51	A	326	PRO	0	-0.012	-0.099	26.642	0.017	0.017	0.000	0.000	0.000	0.000
52	A	327	PRO	0	-0.008	0.012	29.780	0.000	0.000	0.000	0.000	0.000	0.000
53	A	328	ALA	0	0.065	-0.020	32.712	0.007	0.007	0.000	0.000	0.000	0.000
54	A	328	ALA	0	-0.052	0.110	35.029	0.003	0.003	0.000	0.000	0.000	0.000
55	A	329	GLU	0	0.067	-0.140	30.907	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	329	GLU	-1	-1.000	-0.824	30.560	-0.247	-0.247	0.000	0.000	0.000	0.000
57	A	330	GLY	0	-0.017	-0.111	30.447	0.014	0.014	0.000	0.000	0.000	0.000
58	A	331	TYR	0	0.048	0.033	30.984	0.004	0.004	0.000	0.000	0.000	0.000
59	A	331	TYR	0	-0.077	0.073	32.176	0.007	0.007	0.000	0.000	0.000	0.000
60	A	332	ALA	0	0.055	-0.121	27.388	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	332	ALA	0	-0.025	0.115	26.614	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	333	TRP	0	0.098	-0.069	27.837	0.019	0.019	0.000	0.000	0.000	0.000
63	A	333	TRP	0	-0.104	0.067	27.711	0.003	0.003	0.000	0.000	0.000	0.000
64	A	334	LEU	0	0.002	-0.145	26.708	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	334	LEU	0	-0.003	0.137	27.107	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	335	LYS	0	0.174	-0.061	26.988	0.018	0.018	0.000	0.000	0.000	0.000
67	A	335	LYS	1	0.658	0.948	25.577	0.168	0.168	0.000	0.000	0.000	0.000
68	A	336	TYR	0	0.027	-0.127	27.189	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	336	TYR	0	-0.071	0.118	30.959	0.004	0.004	0.000	0.000	0.000	0.000
70	A	337	GLU	0	0.008	-0.118	26.726	0.004	0.004	0.000	0.000	0.000	0.000
71	A	337	GLU	-1	-0.848	-0.753	23.334	-0.244	-0.244	0.000	0.000	0.000	0.000
72	A	338	ASP	0	0.043	-0.098	27.826	0.008	0.008	0.000	0.000	0.000	0.000
73	A	338	ASP	-1	-0.856	-0.779	31.947	-0.121	-0.121	0.000	0.000	0.000	0.000
74	A	339	ASP	0	0.002	-0.134	31.250	0.011	0.011	0.000	0.000	0.000	0.000
75	A	339	ASP	-1	-0.826	-0.780	32.934	-0.116	-0.116	0.000	0.000	0.000	0.000
76	A	340	GLY	0	-0.009	-0.096	29.019	0.006	0.006	0.000	0.000	0.000	0.000
77	A	341	GLN	0	0.066	-0.028	30.023	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	341	GLN	0	-0.035	0.131	33.394	0.004	0.004	0.000	0.000	0.000	0.000
79	A	342	GLU	0	0.086	-0.104	30.558	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	342	GLU	-1	-0.935	-0.828	28.594	-0.187	-0.187	0.000	0.000	0.000	0.000
81	A	343	PHE	0	-0.023	-0.112	31.191	0.014	0.014	0.000	0.000	0.000	0.000
82	A	343	PHE	0	-0.065	0.098	30.751	0.000	0.000	0.000	0.000	0.000	0.000
83	A	344	GLU	0	0.101	-0.098	31.308	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	344	GLU	-1	-0.916	-0.832	32.315	-0.177	-0.177	0.000	0.000	0.000	0.000
85	A	345	ALA	0	0.056	-0.102	31.891	0.016	0.016	0.000	0.000	0.000	0.000
86	A	345	ALA	0	-0.024	0.127	31.480	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	346	ASN	0	0.121	-0.080	31.910	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	346	ASN	0	-0.102	0.081	34.077	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	347	LEU	0	0.080	-0.101	29.358	0.009	0.009	0.000	0.000	0.000	0.000
90	A	347	LEU	0	-0.105	0.081	26.966	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	348	ALA	0	0.101	-0.097	30.419	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	348	ALA	0	-0.098	0.089	34.209	0.002	0.002	0.000	0.000	0.000	0.000
93	A	349	ASP	0	0.008	-0.099	33.080	0.003	0.003	0.000	0.000	0.000	0.000
94	A	349	ASP	-1	-0.981	-0.870	34.068	-0.162	-0.162	0.000	0.000	0.000	0.000
95	A	350	VAL	0	0.074	-0.098	29.252	0.013	0.013	0.000	0.000	0.000	0.000
96	A	350	VAL	0	-0.150	0.075	27.338	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	351	LYS	0	0.167	-0.078	28.759	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	351	LYS	1	0.643	0.950	29.036	0.166	0.166	0.000	0.000	0.000	0.000
99	A	352	LEU	0	0.172	-0.091	24.696	0.003	0.003	0.000	0.000	0.000	0.000
100	A	352	LEU	0	-0.136	0.084	21.352	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	353	VAL	0	0.003	-0.119	23.837	0.012	0.012	0.000	0.000	0.000	0.000
102	A	353	VAL	0	-0.120	0.100	24.043	0.003	0.003	0.000	0.000	0.000	0.000
103	A	354	ALA	0	0.079	-0.103	20.410	0.004	0.004	0.000	0.000	0.000	0.000
104	A	354	ALA	0	-0.050	0.094	19.765	0.005	0.005	0.000	0.000	0.000	0.000
105	A	355	LEU	0	0.092	-0.108	16.562	0.022	0.022	0.000	0.000	0.000	0.000
106	A	355	LEU	0	-0.099	0.099	14.141	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	356	ILE	0	-0.008	-0.098	14.388	-0.042	-0.042	0.000	0.000	0.000	0.000
108	A	356	ILE	0	-0.045	0.110	15.309	0.013	0.013	0.000	0.000	0.000	0.000
109	A	357	GLU	0	0.179	-0.105	11.225	-0.105	-0.105	0.000	0.000	0.000	0.000
110	A	357	GLU	-1	-0.850	-0.764	8.125	-1.788	-1.788	0.000	0.000	0.000	0.000
111	A	358	GLY	0	-0.087	-0.122	11.931	0.164	0.164	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:300:ASP)