FMO DATABASE

FMODB ID: G6Y21

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1788267.436804
FMO2-HF: Nuclear repulsion	1717528.502907
FMO2-HF: Total energy	-70738.933897
FMO2-MP2: Total energy	-70940.450946

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.
-6.113	-2.229	1.409	-2.295	-2.998	0.001

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 : 0.039 / q_NPA : 0.012

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	-0.855	-0.910	2.102	-8.954	-5.310	1.410	-2.276	-2.778	0.001
4	A	4	TYR	0	0.016	0.008	4.771	0.475	0.715	-0.001	-0.019	-0.220	0.000
5	A	5	VAL	0	0.006	0.005	7.212	0.353	0.353	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.025	-0.034	6.499	0.612	0.612	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.823	-0.875	8.704	0.113	0.113	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.030	0.017	10.688	0.169	0.169	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.844	0.903	11.763	0.995	0.995	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.827	-0.886	12.885	-0.285	-0.285	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.026	-0.014	14.599	0.084	0.084	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.027	0.003	16.502	0.055	0.055	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.866	0.922	13.722	0.594	0.594	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.812	0.892	16.633	0.320	0.320	0.000	0.000	0.000	0.000
15	A	15	TRP	0	0.031	0.010	19.375	0.040	0.040	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.008	0.021	21.436	0.019	0.019	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.016	0.015	23.800	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.827	-0.903	24.781	-0.232	-0.232	0.000	0.000	0.000	0.000
19	A	19	TRP	0	-0.043	-0.019	28.019	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.896	-0.940	29.971	-0.135	-0.135	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.783	-0.890	31.032	-0.135	-0.135	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.014	-0.007	26.792	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.061	-0.035	26.338	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.786	-0.844	25.799	-0.216	-0.216	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.027	-0.004	21.995	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.768	0.861	21.531	0.213	0.213	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.023	-0.023	20.821	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.022	-0.014	20.718	-0.045	-0.045	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.014	-0.009	16.583	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.038	-0.023	16.343	-0.104	-0.104	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.001	0.018	16.436	-0.063	-0.063	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.015	-0.003	15.667	-0.096	-0.096	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.011	-0.002	12.299	-0.080	-0.080	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.950	0.984	10.941	0.469	0.469	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.753	-0.865	7.993	-1.111	-1.111	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.970	0.983	10.102	0.579	0.579	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.016	-0.006	13.206	0.093	0.093	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.005	0.001	11.245	0.089	0.089	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.015	-0.003	12.395	0.085	0.085	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.027	-0.009	14.903	0.076	0.076	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.791	-0.872	18.100	-0.287	-0.287	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.051	0.025	17.515	0.035	0.035	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.017	-0.017	18.402	0.047	0.047	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.800	0.891	20.500	0.316	0.316	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.002	-0.007	20.212	0.023	0.023	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.017	-0.010	20.655	0.024	0.024	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.058	-0.044	23.363	0.027	0.027	0.000	0.000	0.000	0.000
48	A	48	MET	0	0.026	0.019	26.355	0.014	0.014	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.004	0.011	23.077	0.012	0.012	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.025	0.013	27.498	0.015	0.015	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.805	-0.875	29.464	-0.136	-0.136	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.057	0.027	30.560	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.772	-0.854	31.036	-0.071	-0.071	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.013	-0.036	32.905	0.010	0.010	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.075	-0.030	35.475	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.827	0.920	33.483	0.112	0.112	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.835	0.900	33.760	0.074	0.074	0.000	0.000	0.000	0.000
58	A	58	HIS	1	0.829	0.921	38.868	0.068	0.068	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.000	0.020	40.887	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	CYS	0	-0.068	-0.025	40.194	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.939	0.977	39.335	0.078	0.078	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.034	-0.019	31.299	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.039	-0.043	35.996	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.027	0.024	31.632	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.753	0.816	30.387	0.161	0.161	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.054	0.008	35.768	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.008	-0.010	39.322	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.066	0.018	41.667	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.027	-0.029	44.717	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.077	-0.033	42.872	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.038	0.016	40.935	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.012	0.001	44.919	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.976	0.996	45.798	0.075	0.075	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.870	-0.941	44.257	-0.078	-0.078	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.063	-0.028	47.123	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.769	0.889	48.516	0.072	0.072	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.013	0.022	51.865	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.040	-0.013	53.420	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	CYS	0	-0.034	-0.035	52.692	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.018	0.002	54.115	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.013	-0.001	49.274	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.031	0.027	48.542	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.059	0.022	46.278	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.833	-0.878	42.541	-0.076	-0.076	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.030	-0.024	41.257	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.023	0.002	36.742	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.023	0.009	37.983	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.805	-0.899	34.759	-0.102	-0.102	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.024	-0.005	36.297	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.033	-0.020	39.024	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	CYS	0	-0.032	-0.026	42.773	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	MET	0	0.016	0.015	45.608	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.015	0.002	49.344	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.009	0.009	51.939	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.849	-0.915	54.658	-0.041	-0.041	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.011	-0.005	51.013	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.024	0.011	46.984	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.006	0.002	44.600	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.036	-0.022	43.414	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.017	-0.016	38.495	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.743	-0.865	37.696	-0.081	-0.081	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.058	-0.029	32.844	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.038	-0.002	31.861	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.043	0.036	27.285	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.842	0.918	29.359	0.073	0.073	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.059	0.032	27.013	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.009	0.005	30.236	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	GLN	0	0.008	0.000	32.440	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.820	-0.906	36.078	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.030	-0.025	32.981	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.004	-0.009	34.055	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.825	-0.898	35.615	-0.033	-0.033	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.873	0.939	37.221	0.040	0.040	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.797	0.877	33.461	0.074	0.074	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.037	0.016	37.171	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.050	-0.040	39.602	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.016	-0.009	39.082	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.768	-0.863	37.107	-0.073	-0.073	0.000	0.000	0.000	0.000
119	A	119	PHE	0	0.018	0.004	40.489	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.006	-0.003	43.970	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.773	0.883	37.628	0.080	0.080	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.015	0.016	42.038	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	MET	0	0.002	-0.011	45.039	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.080	-0.035	45.347	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.017	0.011	45.369	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.014	0.011	49.881	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.009	0.007	52.290	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.804	-0.883	53.283	-0.041	-0.041	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.058	0.031	49.397	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.987	0.999	54.081	0.035	0.035	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.705	0.811	56.383	0.040	0.040	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.024	-0.005	55.630	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.111	-0.050	58.110	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.022	0.010	52.263	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.032	-0.036	53.860	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.039	-0.016	47.311	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.010	-0.009	47.813	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.025	-0.004	45.577	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.003	-0.009	41.691	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.019	0.012	38.956	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.786	-0.835	36.843	-0.059	-0.059	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.033	0.017	35.295	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.756	0.840	31.500	0.077	0.077	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.038	0.008	31.911	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.069	-0.053	27.477	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	TYR	0	0.042	-0.003	24.008	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.024	-0.021	26.543	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.015	-0.015	27.056	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.954	-0.984	29.597	-0.071	-0.071	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.006	-0.001	27.318	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.045	-0.027	23.262	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	152	PRO	0	0.023	0.019	24.940	0.007	0.007	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.825	-0.917	24.828	-0.057	-0.057	0.000	0.000	0.000	0.000
154	A	154	TRP	0	0.041	0.014	20.780	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.029	-0.011	20.064	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.017	0.005	20.218	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.888	-0.923	21.619	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.842	0.890	11.921	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.005	-0.001	16.566	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.867	0.934	17.135	0.028	0.028	0.000	0.000	0.000	0.000
161	A	161	TRP	0	-0.013	-0.004	11.708	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.040	-0.020	11.200	0.025	0.025	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.008	-0.002	12.425	-0.057	-0.057	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.020	-0.012	13.842	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.800	0.899	7.705	-0.507	-0.507	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.031	-0.004	8.207	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.081	-0.035	10.405	-0.056	-0.056	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.834	-0.894	9.881	0.359	0.359	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.090	-0.042	10.379	0.025	0.025	0.000	0.000	0.000	0.000

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