FMO DATABASE

FMODB ID: V5KG1

Calculation Name: 4I1T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I1T

Chain ID: A

ChEMBL ID:

UniProt ID: Q915A5

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

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	169
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1786348.262716
FMO2-HF: Nuclear repulsion	1715611.851368
FMO2-HF: Total energy	-70736.411348
FMO2-MP2: Total energy	-70938.125644

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: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.
-6.966	-4.641	0.024	-0.906	-1.442	-0.002

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 : 0 / q_Mulliken : -0.018 / q_NPA : -0.040

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	-0.756	-0.877	3.057	-8.293	-6.212	0.025	-0.893	-1.213	-0.002
4	A	4	TYR	0	-0.016	-0.011	5.314	0.601	0.845	-0.001	-0.013	-0.229	0.000
5	A	5	VAL	0	0.024	0.016	7.052	0.440	0.440	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.018	-0.028	7.039	0.538	0.538	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.816	-0.880	9.139	0.340	0.340	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.019	0.000	11.080	0.133	0.133	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.862	0.947	12.233	1.134	1.134	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.935	-0.966	12.408	-0.360	-0.360	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.093	-0.046	14.605	0.088	0.088	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.002	0.003	16.735	0.044	0.044	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.953	0.969	14.650	0.594	0.594	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.873	0.946	17.483	0.224	0.224	0.000	0.000	0.000	0.000
15	A	15	TRP	0	0.047	0.012	19.922	0.024	0.024	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.008	0.012	21.679	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.010	0.013	24.222	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.880	-0.942	25.649	-0.240	-0.240	0.000	0.000	0.000	0.000
19	A	19	TRP	0	-0.048	-0.029	28.411	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.880	-0.938	30.001	-0.152	-0.152	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.886	-0.957	31.631	-0.136	-0.136	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.016	-0.021	26.848	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.034	-0.005	26.613	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.900	-0.947	26.043	-0.248	-0.248	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.058	0.024	21.931	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.830	0.924	21.890	0.214	0.214	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.008	-0.023	21.198	-0.059	-0.059	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.032	-0.010	21.497	-0.056	-0.056	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.003	0.000	16.972	-0.073	-0.073	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.065	-0.050	16.548	-0.116	-0.116	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.002	0.007	17.107	-0.052	-0.052	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.032	-0.006	15.180	-0.154	-0.154	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.022	-0.032	12.352	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.962	0.984	10.820	0.632	0.632	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.765	-0.881	7.472	-2.566	-2.566	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.981	0.979	9.939	0.725	0.725	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.025	-0.013	12.918	0.112	0.112	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.042	0.015	11.029	0.149	0.149	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.009	0.008	12.087	0.126	0.126	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.033	-0.011	14.643	0.104	0.104	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.845	-0.913	18.008	-0.355	-0.355	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.039	0.021	17.378	0.047	0.047	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.014	-0.008	18.118	0.060	0.060	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.825	0.902	20.683	0.373	0.373	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.005	0.002	20.750	0.023	0.023	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.020	0.007	20.190	0.031	0.031	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.015	-0.011	23.476	0.028	0.028	0.000	0.000	0.000	0.000
48	A	48	MET	0	0.044	0.027	26.169	0.014	0.014	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.037	-0.005	23.409	0.012	0.012	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.005	-0.007	27.408	0.016	0.016	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.851	-0.929	29.834	-0.121	-0.121	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.042	0.004	30.862	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.791	-0.866	31.530	-0.047	-0.047	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.009	-0.016	33.363	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.059	0.009	35.583	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.952	0.998	34.122	0.101	0.101	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.809	0.887	34.140	0.047	0.047	0.000	0.000	0.000	0.000
58	A	58	HIS	1	0.813	0.904	39.083	0.053	0.053	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.015	0.005	40.965	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	CYS	0	-0.096	-0.042	40.230	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.947	0.969	39.546	0.083	0.083	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.048	0.002	31.525	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.086	-0.055	36.281	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.039	0.024	31.897	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.885	0.931	30.663	0.183	0.183	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.028	0.011	35.736	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.055	0.036	39.433	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.113	0.031	41.782	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.021	-0.007	44.593	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.049	-0.031	42.907	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.051	0.029	41.189	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.005	-0.009	44.839	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.931	0.982	45.214	0.090	0.090	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.942	-0.954	44.521	-0.092	-0.092	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.092	-0.055	46.911	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.895	0.948	49.588	0.077	0.077	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.025	0.028	51.608	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.061	-0.025	53.153	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	CYS	0	0.002	-0.007	52.390	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.039	-0.012	53.916	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.016	-0.006	49.287	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.025	0.014	48.149	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.041	0.018	45.641	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.930	-0.962	42.075	-0.085	-0.085	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.026	-0.017	40.995	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.049	-0.051	36.687	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.001	0.032	37.325	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.737	-0.848	34.452	-0.104	-0.104	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.007	-0.019	36.269	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.041	-0.019	38.922	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	CYS	0	-0.002	-0.009	42.646	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	MET	0	0.006	0.012	45.585	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.016	0.001	49.205	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.006	0.005	51.781	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.880	-0.944	54.195	-0.039	-0.039	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.017	-0.005	50.708	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.006	-0.007	46.467	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.009	-0.002	44.239	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.030	-0.013	43.022	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.021	-0.024	38.208	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.846	-0.926	36.803	-0.087	-0.087	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.046	-0.036	33.161	0.009	0.009	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.041	0.005	31.883	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.031	0.019	27.529	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.846	0.918	29.709	0.054	0.054	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.066	0.025	27.220	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.031	-0.007	30.421	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	GLN	0	0.049	0.016	32.399	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.866	-0.930	35.867	0.019	0.019	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.044	-0.036	32.750	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.014	-0.008	34.084	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.832	-0.911	35.563	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.854	0.942	36.790	0.021	0.021	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.895	0.938	33.745	0.062	0.062	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.041	0.027	37.201	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.043	0.017	39.617	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.043	-0.020	38.527	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.788	-0.914	37.143	-0.067	-0.067	0.000	0.000	0.000	0.000
119	A	119	PHE	0	0.025	0.001	40.419	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.068	-0.043	43.778	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.864	0.948	37.417	0.079	0.079	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.025	0.022	41.967	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	MET	0	0.055	0.024	45.106	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.073	-0.020	45.579	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.022	0.009	45.480	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.035	-0.015	49.786	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.001	-0.017	52.064	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.868	-0.958	53.204	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.053	0.025	49.512	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.985	1.005	54.036	0.034	0.034	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.766	0.892	56.692	0.040	0.040	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.019	-0.007	55.802	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.070	-0.025	57.776	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.030	0.010	51.932	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.016	-0.008	53.672	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.027	-0.001	47.007	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.006	-0.007	47.656	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.037	-0.014	45.535	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.000	-0.012	41.436	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.039	0.030	38.834	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.808	-0.899	36.415	-0.036	-0.036	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.029	0.006	35.641	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.789	0.888	31.925	0.054	0.054	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.015	0.011	31.884	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.022	-0.024	27.693	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	TYR	0	0.000	-0.022	24.710	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.068	-0.019	26.100	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.006	-0.008	27.840	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.961	-0.971	30.145	-0.032	-0.032	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.028	0.006	27.555	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.059	-0.042	23.992	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	152	PRO	0	0.026	0.034	24.987	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.783	-0.903	25.287	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	TRP	0	0.016	-0.003	20.846	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.045	-0.026	20.395	0.016	0.016	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.020	0.018	20.683	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.908	-0.962	21.401	0.077	0.077	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.873	0.936	12.567	-0.263	-0.263	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.037	0.003	16.942	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.953	0.969	16.888	-0.054	-0.054	0.000	0.000	0.000	0.000
161	A	161	TRP	0	-0.026	-0.005	12.471	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.042	-0.028	11.739	0.045	0.045	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.021	-0.005	12.485	-0.048	-0.048	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.026	-0.013	13.667	-0.037	-0.037	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.896	0.971	9.831	-0.973	-0.973	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.006	0.000	7.871	0.032	0.032	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.104	-0.044	10.199	-0.067	-0.067	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.926	-0.938	10.747	0.366	0.366	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.061	-0.028	10.803	-0.093	-0.093	0.000	0.000	0.000	0.000

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