FMO DATABASE

FMODB ID: R81Q8

Calculation Name: 3IF0-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IF0

Chain ID: X

ChEMBL ID:

UniProt ID: Q74MS9

Base Structure: X-ray

Registration Date: 2023-09-20

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	149
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1600936.489325
FMO2-HF: Nuclear repulsion	1539033.290797
FMO2-HF: Total energy	-61903.198528
FMO2-MP2: Total energy	-62086.868049

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(X:1:MET)

Summations of interaction energy for fragment #1(X: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.
-10.173	-6.37	15.202	-4.89	-14.115	-0.041

Interaction energy analysis for fragmet #1(X:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / 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].
3	X	3	LEU	0	0.012	0.004	3.077	-0.349	1.618	0.023	-0.710	-1.281	0.002
4	X	4	ARG	1	0.901	0.957	5.636	-1.436	-1.436	0.000	0.000	0.000	0.000
5	X	5	ILE	0	0.006	0.003	8.804	0.010	0.010	0.000	0.000	0.000	0.000
6	X	6	PRO	0	0.035	0.020	10.673	-0.114	-0.114	0.000	0.000	0.000	0.000
7	X	7	TRP	0	0.040	0.015	10.798	0.090	0.090	0.000	0.000	0.000	0.000
8	X	8	LYS	1	0.979	0.985	12.979	-0.025	-0.025	0.000	0.000	0.000	0.000
9	X	9	GLU	-1	-0.982	-0.991	13.357	0.102	0.102	0.000	0.000	0.000	0.000
10	X	10	VAL	0	0.003	-0.005	8.550	0.063	0.063	0.000	0.000	0.000	0.000
11	X	11	TYR	0	0.000	-0.011	10.829	-0.109	-0.109	0.000	0.000	0.000	0.000
12	X	12	TYR	0	-0.030	-0.025	12.735	0.030	0.030	0.000	0.000	0.000	0.000
13	X	13	LEU	0	0.041	0.039	8.646	-0.032	-0.032	0.000	0.000	0.000	0.000
14	X	14	GLY	0	0.021	0.015	7.282	-0.045	-0.045	0.000	0.000	0.000	0.000
15	X	15	TYR	0	-0.042	-0.035	8.022	0.356	0.356	0.000	0.000	0.000	0.000
16	X	16	ASN	0	0.042	0.018	9.314	0.024	0.024	0.000	0.000	0.000	0.000
17	X	17	MET	0	0.014	-0.006	8.861	-0.061	-0.061	0.000	0.000	0.000	0.000
18	X	18	GLY	0	-0.039	0.007	11.840	0.111	0.111	0.000	0.000	0.000	0.000
19	X	19	ASN	0	-0.014	-0.016	12.076	-0.062	-0.062	0.000	0.000	0.000	0.000
20	X	20	TYR	0	-0.047	-0.050	6.780	0.341	0.341	0.000	0.000	0.000	0.000
21	X	21	ILE	0	0.007	0.022	7.343	-0.155	-0.155	0.000	0.000	0.000	0.000
22	X	22	LYS	1	0.974	0.998	4.707	1.213	1.266	-0.001	-0.020	-0.031	0.000
23	X	23	ILE	0	-0.030	-0.012	2.189	-0.116	0.668	1.258	-0.508	-1.533	0.000
24	X	24	SER	0	-0.001	-0.016	2.216	-3.136	-5.772	8.256	-2.200	-3.420	-0.026
25	X	25	GLU	-1	-0.805	-0.929	2.135	-10.178	-7.072	3.818	-2.547	-4.378	-0.016
26	X	26	PRO	0	0.029	0.018	2.884	2.773	1.236	0.039	1.765	-0.267	-0.001
27	X	27	GLU	-1	-0.720	-0.842	5.628	-1.745	-1.745	0.000	0.000	0.000	0.000
28	X	28	LEU	0	-0.018	-0.008	2.876	-0.583	0.283	1.781	-0.438	-2.210	0.001
29	X	29	LEU	0	-0.002	-0.009	4.895	0.556	0.630	-0.001	-0.002	-0.070	0.000
30	X	30	PHE	0	0.052	0.014	7.072	0.201	0.201	0.000	0.000	0.000	0.000
31	X	31	VAL	0	-0.010	-0.002	7.947	0.149	0.149	0.000	0.000	0.000	0.000
32	X	32	LEU	0	-0.041	-0.013	7.271	0.110	0.110	0.000	0.000	0.000	0.000
33	X	33	ARG	1	0.857	0.934	10.208	0.030	0.030	0.000	0.000	0.000	0.000
34	X	34	ASN	0	-0.068	-0.035	12.614	0.013	0.013	0.000	0.000	0.000	0.000
35	X	35	LYS	1	0.854	0.942	12.738	0.067	0.067	0.000	0.000	0.000	0.000
36	X	36	PRO	0	0.102	0.066	13.273	0.070	0.070	0.000	0.000	0.000	0.000
37	X	37	GLN	0	0.046	-0.005	14.611	0.044	0.044	0.000	0.000	0.000	0.000
38	X	38	ILE	0	-0.064	-0.040	9.556	0.045	0.045	0.000	0.000	0.000	0.000
39	X	39	LYS	1	0.941	0.998	10.095	-0.295	-0.295	0.000	0.000	0.000	0.000
40	X	40	ASP	-1	-0.836	-0.913	10.716	0.557	0.557	0.000	0.000	0.000	0.000
41	X	41	ARG	1	0.772	0.889	11.494	-0.296	-0.296	0.000	0.000	0.000	0.000
42	X	42	LEU	0	-0.005	-0.028	5.571	0.054	0.054	0.000	0.000	0.000	0.000
43	X	43	LYS	1	0.932	0.982	8.005	-0.407	-0.407	0.000	0.000	0.000	0.000
44	X	44	LEU	0	0.009	0.038	4.471	-0.048	0.073	-0.001	-0.012	-0.107	0.000
45	X	45	ASP	-1	-0.856	-0.944	8.628	0.482	0.482	0.000	0.000	0.000	0.000
46	X	46	GLU	-1	-0.840	-0.996	8.861	0.447	0.447	0.000	0.000	0.000	0.000
47	X	47	LYN	0	0.029	0.022	9.934	-0.117	-0.117	0.000	0.000	0.000	0.000
48	X	48	THR	0	-0.019	-0.017	7.781	-0.220	-0.220	0.000	0.000	0.000	0.000
49	X	49	ILE	0	0.039	0.073	3.814	-0.490	-0.072	0.004	-0.074	-0.348	0.000
50	X	50	ILE	0	0.019	0.012	6.341	-0.510	-0.493	-0.001	-0.002	-0.014	0.000
51	X	51	LYS	1	0.903	0.961	8.765	-0.395	-0.395	0.000	0.000	0.000	0.000
52	X	52	GLU	-1	-0.941	-0.988	4.449	1.553	2.123	0.027	-0.142	-0.456	-0.001
53	X	53	GLY	0	0.046	0.008	6.556	-0.431	-0.431	0.000	0.000	0.000	0.000
54	X	54	VAL	0	-0.046	-0.021	7.210	-0.155	-0.155	0.000	0.000	0.000	0.000
55	X	55	LYS	1	0.879	0.947	9.795	0.140	0.140	0.000	0.000	0.000	0.000
56	X	56	LYS	1	0.890	0.977	7.145	1.648	1.648	0.000	0.000	0.000	0.000
57	X	57	TYR	0	-0.008	-0.013	5.999	0.180	0.180	0.000	0.000	0.000	0.000
58	X	58	LYS	1	1.014	1.005	11.215	0.436	0.436	0.000	0.000	0.000	0.000
59	X	59	ASN	0	-0.015	-0.008	13.581	-0.009	-0.009	0.000	0.000	0.000	0.000
60	X	60	PHE	0	0.029	0.033	6.217	-0.021	-0.021	0.000	0.000	0.000	0.000
61	X	61	TRP	0	0.046	0.011	10.931	-0.055	-0.055	0.000	0.000	0.000	0.000
62	X	62	GLU	-1	-0.769	-0.863	13.058	-0.419	-0.419	0.000	0.000	0.000	0.000
63	X	63	ILE	0	-0.021	0.002	9.512	0.002	0.002	0.000	0.000	0.000	0.000
64	X	64	TYR	0	-0.045	-0.018	9.466	0.033	0.033	0.000	0.000	0.000	0.000
65	X	65	TYR	0	0.036	-0.005	10.958	0.043	0.043	0.000	0.000	0.000	0.000
66	X	66	THR	0	0.035	0.026	14.451	0.053	0.053	0.000	0.000	0.000	0.000
67	X	67	VAL	0	-0.024	-0.019	10.013	0.011	0.011	0.000	0.000	0.000	0.000
68	X	68	LYS	1	0.932	0.969	13.052	0.266	0.266	0.000	0.000	0.000	0.000
69	X	69	ASP	-1	-0.825	-0.895	14.409	-0.231	-0.231	0.000	0.000	0.000	0.000
70	X	70	LEU	0	-0.002	-0.007	16.234	0.029	0.029	0.000	0.000	0.000	0.000
71	X	71	ILE	0	-0.060	-0.021	13.120	0.028	0.028	0.000	0.000	0.000	0.000
72	X	72	LEU	0	-0.012	-0.010	16.469	0.046	0.046	0.000	0.000	0.000	0.000
73	X	73	ARG	1	0.950	0.989	18.909	0.233	0.233	0.000	0.000	0.000	0.000
74	X	74	GLY	0	-0.048	-0.031	19.979	0.024	0.024	0.000	0.000	0.000	0.000
75	X	75	TYR	0	-0.052	-0.023	19.255	0.017	0.017	0.000	0.000	0.000	0.000
76	X	76	ARG	1	0.876	0.941	16.698	0.270	0.270	0.000	0.000	0.000	0.000
77	X	77	VAL	0	0.030	0.001	12.564	0.013	0.013	0.000	0.000	0.000	0.000
78	X	78	ARG	1	0.858	0.924	10.920	0.689	0.689	0.000	0.000	0.000	0.000
79	X	79	PHE	0	-0.018	-0.016	7.549	0.109	0.109	0.000	0.000	0.000	0.000
80	X	80	ASP	-1	-0.731	-0.845	9.657	-1.041	-1.041	0.000	0.000	0.000	0.000
81	X	81	GLY	0	-0.035	-0.012	9.449	-0.042	-0.042	0.000	0.000	0.000	0.000
82	X	82	PHE	0	-0.079	-0.066	10.391	0.117	0.117	0.000	0.000	0.000	0.000
83	X	83	PHE	0	-0.026	-0.032	13.770	0.058	0.058	0.000	0.000	0.000	0.000
84	X	84	ILE	0	0.005	0.012	12.534	-0.135	-0.135	0.000	0.000	0.000	0.000
85	X	85	GLU	-1	-0.822	-0.886	14.509	-0.579	-0.579	0.000	0.000	0.000	0.000
86	X	86	LEU	0	0.015	-0.001	16.251	-0.029	-0.029	0.000	0.000	0.000	0.000
87	X	87	TYR	0	-0.050	-0.044	16.128	0.044	0.044	0.000	0.000	0.000	0.000
88	X	88	GLU	-1	-0.785	-0.883	20.536	-0.216	-0.216	0.000	0.000	0.000	0.000
89	X	89	LYS	1	0.872	0.923	21.946	0.185	0.185	0.000	0.000	0.000	0.000
90	X	90	GLY	0	-0.046	-0.019	22.049	0.014	0.014	0.000	0.000	0.000	0.000
91	X	91	ILE	0	0.028	0.027	20.282	0.012	0.012	0.000	0.000	0.000	0.000
92	X	92	ILE	0	-0.065	-0.021	17.108	-0.027	-0.027	0.000	0.000	0.000	0.000
93	X	93	PRO	0	0.055	0.017	14.487	0.026	0.026	0.000	0.000	0.000	0.000
94	X	94	GLY	0	-0.056	-0.023	17.059	0.002	0.002	0.000	0.000	0.000	0.000
95	X	95	THR	0	-0.028	-0.015	18.285	0.037	0.037	0.000	0.000	0.000	0.000
96	X	96	ILE	0	-0.021	-0.005	21.292	0.035	0.035	0.000	0.000	0.000	0.000
97	X	97	GLU	-1	-0.909	-0.954	21.227	-0.363	-0.363	0.000	0.000	0.000	0.000
98	X	98	GLN	0	-0.038	-0.022	19.126	-0.006	-0.006	0.000	0.000	0.000	0.000
99	X	99	ASP	-1	-0.880	-0.948	21.133	-0.241	-0.241	0.000	0.000	0.000	0.000
100	X	100	TYR	0	-0.060	-0.038	21.804	0.024	0.024	0.000	0.000	0.000	0.000
101	X	101	LEU	0	-0.030	0.013	17.968	-0.046	-0.046	0.000	0.000	0.000	0.000
102	X	102	VAL	0	0.017	-0.013	17.363	0.040	0.040	0.000	0.000	0.000	0.000
103	X	103	TYR	0	0.003	-0.008	17.111	-0.060	-0.060	0.000	0.000	0.000	0.000
104	X	104	PRO	0	-0.009	0.010	14.489	0.049	0.049	0.000	0.000	0.000	0.000
105	X	105	VAL	0	-0.002	-0.009	17.092	-0.032	-0.032	0.000	0.000	0.000	0.000
106	X	106	SER	0	0.067	0.006	19.263	0.016	0.016	0.000	0.000	0.000	0.000
107	X	107	GLY	0	-0.013	-0.015	21.144	0.002	0.002	0.000	0.000	0.000	0.000
108	X	108	GLU	-1	-0.928	-0.952	24.100	-0.162	-0.162	0.000	0.000	0.000	0.000
109	X	109	ILE	0	-0.128	-0.037	19.169	0.000	0.000	0.000	0.000	0.000	0.000
110	X	110	ARG	1	0.957	0.971	23.421	0.195	0.195	0.000	0.000	0.000	0.000
111	X	111	MET	0	-0.038	-0.038	24.453	-0.022	-0.022	0.000	0.000	0.000	0.000
112	X	112	THR	0	-0.021	-0.004	26.942	0.023	0.023	0.000	0.000	0.000	0.000
113	X	113	TRP	0	0.079	0.019	28.619	-0.017	-0.017	0.000	0.000	0.000	0.000
114	X	114	GLY	0	0.010	-0.001	30.218	-0.004	-0.004	0.000	0.000	0.000	0.000
115	X	115	GLU	-1	-0.828	-0.878	24.504	-0.294	-0.294	0.000	0.000	0.000	0.000
116	X	116	LEU	0	0.020	0.001	25.328	-0.023	-0.023	0.000	0.000	0.000	0.000
117	X	117	LEU	0	-0.019	-0.011	26.526	-0.010	-0.010	0.000	0.000	0.000	0.000
118	X	118	ASP	-1	-0.887	-0.928	24.740	-0.269	-0.269	0.000	0.000	0.000	0.000
119	X	119	ILE	0	-0.098	-0.048	20.865	-0.029	-0.029	0.000	0.000	0.000	0.000
120	X	120	TYR	0	0.048	0.024	23.236	-0.010	-0.010	0.000	0.000	0.000	0.000
121	X	121	ASN	0	0.028	-0.009	25.630	0.004	0.004	0.000	0.000	0.000	0.000
122	X	122	LYS	1	0.887	0.980	19.264	0.457	0.457	0.000	0.000	0.000	0.000
123	X	123	ALA	0	-0.007	-0.006	22.316	-0.014	-0.014	0.000	0.000	0.000	0.000
124	X	124	ILE	0	0.002	0.003	23.215	0.012	0.012	0.000	0.000	0.000	0.000
125	X	125	ALA	0	-0.039	-0.014	24.534	0.013	0.013	0.000	0.000	0.000	0.000
126	X	126	ARG	1	0.792	0.896	16.569	0.571	0.571	0.000	0.000	0.000	0.000
127	X	127	LYS	1	0.910	0.955	23.713	0.212	0.212	0.000	0.000	0.000	0.000
128	X	128	SER	0	-0.001	0.008	22.816	-0.006	-0.006	0.000	0.000	0.000	0.000
129	X	129	LYS	1	0.916	0.954	25.234	0.258	0.258	0.000	0.000	0.000	0.000
130	X	130	PHE	0	0.035	0.011	21.525	-0.026	-0.026	0.000	0.000	0.000	0.000
131	X	131	MET	0	-0.028	-0.002	22.073	0.022	0.022	0.000	0.000	0.000	0.000
132	X	132	LEU	0	-0.014	0.000	21.665	-0.038	-0.038	0.000	0.000	0.000	0.000
133	X	133	ALA	0	0.014	-0.002	18.754	0.019	0.019	0.000	0.000	0.000	0.000
134	X	134	ILE	0	-0.024	-0.018	20.224	-0.023	-0.023	0.000	0.000	0.000	0.000
135	X	135	VAL	0	-0.018	-0.004	17.766	0.006	0.006	0.000	0.000	0.000	0.000
136	X	136	ASP	-1	-0.794	-0.903	20.494	-0.181	-0.181	0.000	0.000	0.000	0.000
137	X	137	SER	0	-0.008	-0.029	21.546	-0.011	-0.011	0.000	0.000	0.000	0.000
138	X	138	GLU	-1	-1.004	-0.992	22.721	-0.099	-0.099	0.000	0.000	0.000	0.000
139	X	139	GLY	0	-0.100	-0.046	19.220	0.001	0.001	0.000	0.000	0.000	0.000
140	X	140	ASP	-1	-0.895	-0.931	19.437	-0.191	-0.191	0.000	0.000	0.000	0.000
141	X	141	VAL	0	-0.047	-0.041	18.263	-0.018	-0.018	0.000	0.000	0.000	0.000
142	X	142	THR	0	-0.017	0.009	21.559	0.019	0.019	0.000	0.000	0.000	0.000
143	X	143	TYR	0	-0.043	-0.064	19.541	-0.038	-0.038	0.000	0.000	0.000	0.000
144	X	144	TYR	0	-0.025	-0.010	24.507	0.028	0.028	0.000	0.000	0.000	0.000
145	X	145	GLU	-1	-0.928	-0.958	25.942	-0.228	-0.228	0.000	0.000	0.000	0.000
146	X	146	PHE	0	-0.017	-0.001	27.334	0.013	0.013	0.000	0.000	0.000	0.000
147	X	147	ARG	1	0.984	0.974	28.582	0.153	0.153	0.000	0.000	0.000	0.000
148	X	148	LYS	1	0.967	0.986	31.211	0.171	0.171	0.000	0.000	0.000	0.000
149	X	149	LEU	0	-0.012	-0.002	33.848	0.003	0.003	0.000	0.000	0.000	0.000

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