FMO DATABASE

FMODB ID: VKZ71

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	OptH
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	-312902.016003
FMO2-HF: Nuclear repulsion	289794.853452
FMO2-HF: Total energy	-23107.162551
FMO2-MP2: Total energy	-23176.237241

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.
0.74	2.788	0.012	-0.651	-1.41	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 : 0.119 / q_NPA : -0.025

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	0.151	-0.010	3.557	-0.445	1.413	-0.003	-0.918	-0.936	0.000
5	A	302	ASP	-1	-0.995	-0.828	5.367	-2.050	-1.978	-0.001	-0.002	-0.069	0.000
6	A	303	LYS	0	0.106	-0.098	3.809	0.773	1.107	0.000	-0.137	-0.197	0.000
7	A	303	LYS	1	0.843	1.073	3.196	3.264	3.002	0.019	0.428	-0.185	0.001
8	A	304	LEU	0	0.080	-0.165	5.067	1.075	1.046	-0.002	-0.007	0.037	0.000
9	A	304	LEU	0	0.015	0.202	8.230	0.066	0.066	0.000	0.000	0.000	0.000
10	A	305	LYS	0	-0.098	-0.104	8.083	-0.262	-0.262	0.000	0.000	0.000	0.000
11	A	305	LYS	1	0.750	0.979	4.763	-1.942	-1.867	-0.001	-0.015	-0.060	0.000
12	A	306	LYS	0	0.143	-0.110	8.998	-0.144	-0.144	0.000	0.000	0.000	0.000
13	A	306	LYS	1	0.869	1.063	12.416	-0.214	-0.214	0.000	0.000	0.000	0.000
14	A	307	ALA	0	0.124	-0.115	12.190	0.039	0.039	0.000	0.000	0.000	0.000
15	A	307	ALA	0	-0.056	0.170	13.340	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	308	ILE	0	-0.003	-0.128	14.344	0.033	0.033	0.000	0.000	0.000	0.000
17	A	308	ILE	0	-0.102	0.114	16.986	0.011	0.011	0.000	0.000	0.000	0.000
18	A	309	VAL	0	0.132	-0.100	17.737	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	309	VAL	0	-0.085	0.118	18.362	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	310	GLN	0	0.121	-0.083	19.907	0.020	0.020	0.000	0.000	0.000	0.000
21	A	310	GLN	0	-0.142	0.073	20.640	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	311	VAL	0	0.007	-0.147	22.503	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	311	VAL	0	-0.036	0.081	24.265	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	312	GLU	0	0.130	-0.083	25.847	0.013	0.013	0.000	0.000	0.000	0.000
25	A	312	GLU	-1	-1.025	-0.852	29.241	-0.059	-0.059	0.000	0.000	0.000	0.000
26	A	313	HIS	0	0.110	-0.084	29.506	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	313	HIS	0	-0.070	0.120	31.255	0.003	0.003	0.000	0.000	0.000	0.000
28	A	314	ASP	0	0.087	-0.093	32.464	0.004	0.004	0.000	0.000	0.000	0.000
29	A	314	ASP	-1	-0.986	-0.870	36.026	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	315	GLU	0	0.083	-0.074	34.254	0.005	0.005	0.000	0.000	0.000	0.000
31	A	315	GLU	-1	-1.048	-0.859	35.602	-0.045	-0.045	0.000	0.000	0.000	0.000
32	A	316	ARG	0	0.028	-0.167	32.867	0.004	0.004	0.000	0.000	0.000	0.000
33	A	316	ARG	1	0.765	1.003	33.038	0.003	0.003	0.000	0.000	0.000	0.000
34	A	317	PRO	0	-0.013	-0.088	27.713	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	318	ALA	0	0.164	-0.015	27.442	0.013	0.013	0.000	0.000	0.000	0.000
36	A	318	ALA	0	-0.065	0.129	28.419	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	319	ARG	0	0.024	-0.084	23.620	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	319	ARG	1	0.757	1.004	21.121	-0.044	-0.044	0.000	0.000	0.000	0.000
39	A	320	LEU	0	0.158	-0.132	23.378	0.014	0.014	0.000	0.000	0.000	0.000
40	A	320	LEU	0	-0.061	0.112	21.990	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	321	ILE	0	0.059	-0.103	22.998	0.010	0.010	0.000	0.000	0.000	0.000
42	A	321	ILE	0	-0.152	0.123	24.686	0.003	0.003	0.000	0.000	0.000	0.000
43	A	322	LEU	0	0.043	-0.186	20.352	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	322	LEU	0	-0.061	0.127	18.021	0.000	0.000	0.000	0.000	0.000	0.000
45	A	323	ASN	0	0.036	-0.033	21.866	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	323	ASN	0	-0.102	0.053	21.342	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	324	ARG	0	0.007	-0.128	22.896	0.009	0.009	0.000	0.000	0.000	0.000
48	A	324	ARG	1	0.868	1.064	26.287	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	325	ARG	0	0.184	-0.035	26.583	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	325	ARG	1	0.805	1.037	27.523	0.044	0.044	0.000	0.000	0.000	0.000
51	A	326	PRO	0	-0.025	-0.109	27.133	0.009	0.009	0.000	0.000	0.000	0.000
52	A	327	PRO	0	-0.011	0.007	30.193	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	328	ALA	0	0.084	-0.031	33.060	0.002	0.002	0.000	0.000	0.000	0.000
54	A	328	ALA	0	-0.052	0.119	35.318	0.000	0.000	0.000	0.000	0.000	0.000
55	A	329	GLU	0	0.081	-0.146	31.095	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	329	GLU	-1	-1.011	-0.820	30.820	-0.101	-0.101	0.000	0.000	0.000	0.000
57	A	330	GLY	0	-0.017	-0.087	30.589	0.003	0.003	0.000	0.000	0.000	0.000
58	A	331	TYR	0	0.068	0.036	31.485	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	331	TYR	0	-0.090	0.065	32.682	0.003	0.003	0.000	0.000	0.000	0.000
60	A	332	ALA	0	0.042	-0.141	27.911	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	332	ALA	0	-0.010	0.125	27.115	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	333	TRP	0	0.090	-0.059	28.220	0.002	0.002	0.000	0.000	0.000	0.000
63	A	333	TRP	0	-0.128	0.071	28.178	0.005	0.005	0.000	0.000	0.000	0.000
64	A	334	LEU	0	0.056	-0.179	27.163	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	334	LEU	0	0.014	0.166	27.614	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	335	LYS	0	0.132	-0.051	27.576	0.005	0.005	0.000	0.000	0.000	0.000
67	A	335	LYS	1	0.768	1.017	26.126	-0.058	-0.058	0.000	0.000	0.000	0.000
68	A	336	TYR	0	0.005	-0.121	27.992	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	336	TYR	0	-0.078	0.102	31.687	0.002	0.002	0.000	0.000	0.000	0.000
70	A	337	GLU	0	0.069	-0.114	27.362	0.010	0.010	0.000	0.000	0.000	0.000
71	A	337	GLU	-1	-0.897	-0.796	23.933	0.004	0.004	0.000	0.000	0.000	0.000
72	A	338	ASP	0	0.039	-0.063	28.456	0.011	0.011	0.000	0.000	0.000	0.000
73	A	338	ASP	-1	-0.880	-0.801	32.784	0.005	0.005	0.000	0.000	0.000	0.000
74	A	339	ASP	0	0.007	-0.190	31.767	0.009	0.009	0.000	0.000	0.000	0.000
75	A	339	ASP	-1	-0.868	-0.791	33.995	0.017	0.017	0.000	0.000	0.000	0.000
76	A	340	GLY	0	-0.064	-0.104	30.001	0.005	0.005	0.000	0.000	0.000	0.000
77	A	341	GLN	0	0.074	-0.033	31.044	0.005	0.005	0.000	0.000	0.000	0.000
78	A	341	GLN	0	-0.072	0.133	34.467	0.000	0.000	0.000	0.000	0.000	0.000
79	A	342	GLU	0	0.149	-0.124	31.218	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	342	GLU	-1	-1.018	-0.849	29.105	0.040	0.040	0.000	0.000	0.000	0.000
81	A	343	PHE	0	-0.051	-0.148	31.708	0.003	0.003	0.000	0.000	0.000	0.000
82	A	343	PHE	0	-0.056	0.108	31.675	0.000	0.000	0.000	0.000	0.000	0.000
83	A	344	GLU	0	0.116	-0.101	31.912	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	344	GLU	-1	-0.984	-0.840	33.080	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	345	ALA	0	0.092	-0.151	32.324	0.003	0.003	0.000	0.000	0.000	0.000
86	A	345	ALA	0	-0.045	0.152	31.639	0.000	0.000	0.000	0.000	0.000	0.000
87	A	346	ASN	0	0.112	-0.078	32.375	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	346	ASN	0	-0.076	0.088	34.335	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	347	LEU	0	0.112	-0.095	29.685	0.005	0.005	0.000	0.000	0.000	0.000
90	A	347	LEU	0	-0.140	0.089	27.257	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	348	ALA	0	0.090	-0.109	30.760	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	348	ALA	0	-0.092	0.092	34.383	0.001	0.001	0.000	0.000	0.000	0.000
93	A	349	ASP	0	0.037	-0.116	33.260	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	349	ASP	-1	-1.056	-0.869	34.782	-0.056	-0.056	0.000	0.000	0.000	0.000
95	A	350	VAL	0	0.105	-0.119	29.586	0.009	0.009	0.000	0.000	0.000	0.000
96	A	350	VAL	0	-0.143	0.094	27.725	0.000	0.000	0.000	0.000	0.000	0.000
97	A	351	LYS	0	0.083	-0.091	28.997	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	351	LYS	1	0.850	1.076	28.307	0.080	0.080	0.000	0.000	0.000	0.000
99	A	352	LEU	0	0.201	-0.130	24.632	0.012	0.012	0.000	0.000	0.000	0.000
100	A	352	LEU	0	-0.186	0.127	21.962	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	353	VAL	0	0.039	-0.146	23.875	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	353	VAL	0	-0.094	0.116	23.620	0.002	0.002	0.000	0.000	0.000	0.000
103	A	354	ALA	0	0.056	-0.088	20.267	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	354	ALA	0	-0.040	0.110	19.439	0.005	0.005	0.000	0.000	0.000	0.000
105	A	355	LEU	0	0.126	-0.103	16.573	0.035	0.035	0.000	0.000	0.000	0.000
106	A	355	LEU	0	-0.150	0.104	14.355	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	356	ILE	0	0.018	-0.121	14.725	-0.064	-0.064	0.000	0.000	0.000	0.000
108	A	356	ILE	0	-0.056	0.116	15.782	0.010	0.010	0.000	0.000	0.000	0.000
109	A	357	GLU	0	0.153	-0.163	11.768	-0.062	-0.062	0.000	0.000	0.000	0.000
110	A	357	GLU	-1	-0.899	-0.757	8.778	0.803	0.803	0.000	0.000	0.000	0.000
111	A	358	GLY	0	-0.134	-0.130	12.621	0.095	0.095	0.000	0.000	0.000	0.000

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