FMO DATABASE

FMODB ID: 5NGKZ

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	OptHSide
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	-313332.289439
FMO2-HF: Nuclear repulsion	290223.102813
FMO2-HF: Total energy	-23109.186627
FMO2-MP2: Total energy	-23178.249251

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.
5.06	7.204	0.087	-0.744	-1.488	0.003

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 : 0.135 / q_NPA : -0.015

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	0.125	0.007	3.546	-1.203	0.798	-0.004	-1.027	-0.971	0.001
5	A	302	ASP	-1	-0.993	-0.834	5.404	-1.865	-1.865	0.000	0.000	0.000	0.000
6	A	303	LYS	0	0.117	-0.075	3.881	1.184	1.510	0.000	-0.134	-0.192	0.000
7	A	303	LYS	1	0.818	1.046	3.236	6.163	5.907	0.094	0.440	-0.278	0.002
8	A	304	LEU	0	0.016	-0.116	5.120	0.341	0.317	-0.002	-0.008	0.034	0.000
9	A	304	LEU	0	-0.017	0.150	8.199	0.102	0.102	0.000	0.000	0.000	0.000
10	A	305	LYS	0	0.022	-0.087	7.703	-0.305	-0.305	0.000	0.000	0.000	0.000
11	A	305	LYS	1	0.659	0.928	3.960	1.239	1.336	-0.001	-0.015	-0.081	0.000
12	A	306	LYS	0	0.142	-0.081	8.207	0.053	0.053	0.000	0.000	0.000	0.000
13	A	306	LYS	1	0.837	1.030	11.569	0.392	0.392	0.000	0.000	0.000	0.000
14	A	307	ALA	0	0.099	-0.066	11.444	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	307	ALA	0	-0.042	0.119	13.213	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	308	ILE	0	-0.001	-0.128	13.918	0.031	0.031	0.000	0.000	0.000	0.000
17	A	308	ILE	0	-0.077	0.100	16.134	0.014	0.014	0.000	0.000	0.000	0.000
18	A	309	VAL	0	0.123	-0.083	17.207	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	309	VAL	0	-0.086	0.103	18.386	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	310	GLN	0	0.142	-0.080	19.794	0.022	0.022	0.000	0.000	0.000	0.000
21	A	310	GLN	0	-0.148	0.052	20.685	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	311	VAL	0	-0.015	-0.118	22.259	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	311	VAL	0	-0.053	0.072	24.143	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	312	GLU	0	0.191	-0.081	25.781	0.013	0.013	0.000	0.000	0.000	0.000
25	A	312	GLU	-1	-0.956	-0.797	29.059	-0.114	-0.114	0.000	0.000	0.000	0.000
26	A	313	HIS	0	0.074	-0.097	29.398	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	313	HIS	0	-0.072	0.104	31.222	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	314	ASP	0	0.045	-0.079	32.333	0.004	0.004	0.000	0.000	0.000	0.000
29	A	314	ASP	-1	-0.976	-0.860	35.835	-0.097	-0.097	0.000	0.000	0.000	0.000
30	A	315	GLU	0	0.183	-0.068	34.012	0.006	0.006	0.000	0.000	0.000	0.000
31	A	315	GLU	-1	-0.991	-0.821	34.836	-0.102	-0.102	0.000	0.000	0.000	0.000
32	A	316	ARG	0	-0.009	-0.177	32.523	0.010	0.010	0.000	0.000	0.000	0.000
33	A	316	ARG	1	0.762	0.976	32.452	0.071	0.071	0.000	0.000	0.000	0.000
34	A	317	PRO	0	-0.022	-0.076	27.233	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	318	ALA	0	0.121	0.000	27.082	0.015	0.015	0.000	0.000	0.000	0.000
36	A	318	ALA	0	-0.045	0.106	28.044	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	319	ARG	0	0.046	-0.073	22.983	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	319	ARG	1	0.740	0.968	20.147	0.138	0.138	0.000	0.000	0.000	0.000
39	A	320	LEU	0	0.120	-0.102	23.104	0.030	0.030	0.000	0.000	0.000	0.000
40	A	320	LEU	0	-0.080	0.098	22.202	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	321	ILE	0	0.060	-0.104	22.487	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	321	ILE	0	-0.141	0.097	23.783	0.002	0.002	0.000	0.000	0.000	0.000
43	A	322	LEU	0	0.041	-0.134	20.076	0.019	0.019	0.000	0.000	0.000	0.000
44	A	322	LEU	0	-0.067	0.106	17.778	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	323	ASN	0	0.074	-0.033	21.569	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	323	ASN	0	-0.098	0.039	20.634	0.003	0.003	0.000	0.000	0.000	0.000
47	A	324	ARG	0	0.028	-0.121	22.370	0.010	0.010	0.000	0.000	0.000	0.000
48	A	324	ARG	1	0.813	1.046	25.617	0.151	0.151	0.000	0.000	0.000	0.000
49	A	325	ARG	0	0.158	-0.068	26.128	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	325	ARG	1	0.822	1.051	27.949	0.236	0.236	0.000	0.000	0.000	0.000
51	A	326	PRO	0	-0.014	-0.095	27.075	0.018	0.018	0.000	0.000	0.000	0.000
52	A	327	PRO	0	-0.020	0.004	30.166	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	328	ALA	0	0.077	-0.024	33.039	0.004	0.004	0.000	0.000	0.000	0.000
54	A	328	ALA	0	-0.051	0.112	35.326	0.003	0.003	0.000	0.000	0.000	0.000
55	A	329	GLU	0	0.069	-0.132	31.099	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	329	GLU	-1	-1.003	-0.821	30.755	-0.230	-0.230	0.000	0.000	0.000	0.000
57	A	330	GLY	0	-0.007	-0.101	30.599	0.013	0.013	0.000	0.000	0.000	0.000
58	A	331	TYR	0	0.064	0.043	31.471	0.003	0.003	0.000	0.000	0.000	0.000
59	A	331	TYR	0	-0.089	0.066	32.718	0.007	0.007	0.000	0.000	0.000	0.000
60	A	332	ALA	0	0.041	-0.140	27.903	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	332	ALA	0	-0.006	0.118	27.089	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	333	TRP	0	0.090	-0.057	28.052	0.016	0.016	0.000	0.000	0.000	0.000
63	A	333	TRP	0	-0.109	0.063	27.790	0.005	0.005	0.000	0.000	0.000	0.000
64	A	334	LEU	0	0.027	-0.132	26.838	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	334	LEU	0	-0.018	0.132	27.224	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	335	LYS	0	0.172	-0.057	26.965	0.012	0.012	0.000	0.000	0.000	0.000
67	A	335	LYS	1	0.673	0.952	25.669	0.092	0.092	0.000	0.000	0.000	0.000
68	A	336	TYR	0	0.030	-0.128	27.259	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	336	TYR	0	-0.087	0.119	31.101	0.004	0.004	0.000	0.000	0.000	0.000
70	A	337	GLU	0	0.046	-0.105	26.679	0.006	0.006	0.000	0.000	0.000	0.000
71	A	337	GLU	-1	-0.866	-0.764	23.262	-0.126	-0.126	0.000	0.000	0.000	0.000
72	A	338	ASP	0	0.099	-0.058	27.702	0.012	0.012	0.000	0.000	0.000	0.000
73	A	338	ASP	-1	-0.882	-0.779	31.974	-0.064	-0.064	0.000	0.000	0.000	0.000
74	A	339	ASP	0	-0.007	-0.163	31.101	0.011	0.011	0.000	0.000	0.000	0.000
75	A	339	ASP	-1	-0.863	-0.812	33.203	-0.060	-0.060	0.000	0.000	0.000	0.000
76	A	340	GLY	0	-0.037	-0.101	29.140	0.004	0.004	0.000	0.000	0.000	0.000
77	A	341	GLN	0	0.091	-0.020	30.181	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	341	GLN	0	-0.050	0.121	33.535	0.004	0.004	0.000	0.000	0.000	0.000
79	A	342	GLU	0	0.102	-0.099	30.415	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	342	GLU	-1	-0.951	-0.828	28.500	-0.118	-0.118	0.000	0.000	0.000	0.000
81	A	343	PHE	0	-0.030	-0.135	31.073	0.010	0.010	0.000	0.000	0.000	0.000
82	A	343	PHE	0	-0.066	0.107	30.824	0.000	0.000	0.000	0.000	0.000	0.000
83	A	344	GLU	0	0.133	-0.096	31.476	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	344	GLU	-1	-0.951	-0.841	32.695	-0.138	-0.138	0.000	0.000	0.000	0.000
85	A	345	ALA	0	0.052	-0.107	32.215	0.012	0.012	0.000	0.000	0.000	0.000
86	A	345	ALA	0	-0.037	0.122	31.648	0.000	0.000	0.000	0.000	0.000	0.000
87	A	346	ASN	0	0.119	-0.076	32.379	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	346	ASN	0	-0.102	0.078	34.429	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	347	LEU	0	0.102	-0.102	29.675	0.011	0.011	0.000	0.000	0.000	0.000
90	A	347	LEU	0	-0.107	0.079	27.296	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	348	ALA	0	0.090	-0.091	30.787	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	348	ALA	0	-0.102	0.089	34.390	0.002	0.002	0.000	0.000	0.000	0.000
93	A	349	ASP	0	-0.019	-0.111	33.302	0.001	0.001	0.000	0.000	0.000	0.000
94	A	349	ASP	-1	-1.000	-0.877	34.750	-0.132	-0.132	0.000	0.000	0.000	0.000
95	A	350	VAL	0	0.104	-0.103	29.668	0.014	0.014	0.000	0.000	0.000	0.000
96	A	350	VAL	0	-0.147	0.082	27.855	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	351	LYS	0	0.135	-0.085	29.050	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	351	LYS	1	0.644	0.957	28.917	0.127	0.127	0.000	0.000	0.000	0.000
99	A	352	LEU	0	0.187	-0.084	24.648	0.010	0.010	0.000	0.000	0.000	0.000
100	A	352	LEU	0	-0.152	0.090	21.461	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	353	VAL	0	-0.005	-0.124	23.916	0.003	0.003	0.000	0.000	0.000	0.000
102	A	353	VAL	0	-0.117	0.099	23.866	0.004	0.004	0.000	0.000	0.000	0.000
103	A	354	ALA	0	0.110	-0.095	20.268	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	354	ALA	0	-0.038	0.100	19.492	0.008	0.008	0.000	0.000	0.000	0.000
105	A	355	LEU	0	0.097	-0.092	16.652	0.027	0.027	0.000	0.000	0.000	0.000
106	A	355	LEU	0	-0.120	0.096	14.094	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	356	ILE	0	0.026	-0.098	14.633	-0.049	-0.049	0.000	0.000	0.000	0.000
108	A	356	ILE	0	-0.058	0.105	15.482	0.015	0.015	0.000	0.000	0.000	0.000
109	A	357	GLU	0	0.141	-0.117	11.176	-0.123	-0.123	0.000	0.000	0.000	0.000
110	A	357	GLU	-1	-0.840	-0.765	8.045	-0.685	-0.685	0.000	0.000	0.000	0.000
111	A	358	GLY	0	-0.085	-0.138	11.745	0.141	0.141	0.000	0.000	0.000	0.000

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