FMO DATABASE

FMODB ID: QV8KY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1599814.683032
FMO2-HF: Nuclear repulsion	1537909.295223
FMO2-HF: Total energy	-61905.387809
FMO2-MP2: Total energy	-62088.873287

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.
-7.987	-2.598	9.973	-3.344	-12.019	-0.023

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 : 0.032 / q_NPA : 0.013

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	0.016	0.012	3.173	-0.077	1.684	0.000	-0.639	-1.123	0.001
4	X	4	ARG	1	0.901	0.948	5.547	-0.587	-0.587	0.000	0.000	0.000	0.000
5	X	5	ILE	0	0.008	0.000	8.746	0.093	0.093	0.000	0.000	0.000	0.000
6	X	6	PRO	0	0.048	0.026	10.601	-0.121	-0.121	0.000	0.000	0.000	0.000
7	X	7	TRP	0	0.039	0.007	10.890	0.093	0.093	0.000	0.000	0.000	0.000
8	X	8	LYS	1	0.925	0.954	13.175	0.132	0.132	0.000	0.000	0.000	0.000
9	X	9	GLU	-1	-0.904	-0.950	13.773	-0.144	-0.144	0.000	0.000	0.000	0.000
10	X	10	VAL	0	-0.004	0.006	8.563	0.064	0.064	0.000	0.000	0.000	0.000
11	X	11	TYR	0	0.025	-0.002	11.052	-0.103	-0.103	0.000	0.000	0.000	0.000
12	X	12	TYR	0	-0.023	-0.018	12.967	0.058	0.058	0.000	0.000	0.000	0.000
13	X	13	LEU	0	0.035	0.040	8.778	-0.007	-0.007	0.000	0.000	0.000	0.000
14	X	14	GLY	0	0.022	0.017	7.502	-0.132	-0.132	0.000	0.000	0.000	0.000
15	X	15	TYR	0	-0.031	-0.040	8.171	0.471	0.471	0.000	0.000	0.000	0.000
16	X	16	ASN	0	0.019	0.004	9.430	-0.098	-0.098	0.000	0.000	0.000	0.000
17	X	17	MET	0	-0.030	-0.017	8.925	0.024	0.024	0.000	0.000	0.000	0.000
18	X	18	GLY	0	0.031	0.035	11.988	0.131	0.131	0.000	0.000	0.000	0.000
19	X	19	ASN	0	-0.017	-0.019	12.517	-0.024	-0.024	0.000	0.000	0.000	0.000
20	X	20	TYR	0	-0.030	-0.025	6.724	0.278	0.278	0.000	0.000	0.000	0.000
21	X	21	ILE	0	-0.005	0.014	7.459	-0.044	-0.044	0.000	0.000	0.000	0.000
22	X	22	LYS	1	0.965	0.997	4.921	0.820	0.820	0.000	0.000	0.000	0.000
23	X	23	ILE	0	-0.029	-0.012	2.709	0.096	1.158	0.179	-0.298	-0.944	0.000
24	X	24	SER	0	-0.003	-0.019	2.362	-5.687	-4.610	3.325	-1.817	-2.584	-0.022
25	X	25	GLU	-1	-0.718	-0.873	2.100	-5.669	-4.498	3.386	-1.492	-3.064	-0.003
26	X	26	PRO	0	0.026	0.024	2.926	2.318	0.884	0.044	1.653	-0.263	-0.001
27	X	27	GLU	-1	-0.706	-0.833	5.782	-1.952	-1.952	0.000	0.000	0.000	0.000
28	X	28	LEU	0	-0.016	-0.018	2.719	-0.630	0.309	1.686	-0.493	-2.132	-0.001
29	X	29	LEU	0	-0.012	0.005	4.866	0.585	0.660	-0.001	-0.003	-0.071	0.000
30	X	30	PHE	0	0.044	0.017	6.962	0.190	0.190	0.000	0.000	0.000	0.000
31	X	31	VAL	0	-0.017	0.001	7.881	0.147	0.147	0.000	0.000	0.000	0.000
32	X	32	LEU	0	-0.039	-0.021	7.144	0.128	0.128	0.000	0.000	0.000	0.000
33	X	33	ARG	1	0.854	0.925	10.058	0.018	0.018	0.000	0.000	0.000	0.000
34	X	34	ASN	0	-0.055	-0.028	12.519	0.034	0.034	0.000	0.000	0.000	0.000
35	X	35	LYS	1	0.795	0.909	12.672	0.303	0.303	0.000	0.000	0.000	0.000
36	X	36	PRO	0	0.083	0.042	13.330	0.040	0.040	0.000	0.000	0.000	0.000
37	X	37	GLN	0	0.042	0.002	14.669	0.046	0.046	0.000	0.000	0.000	0.000
38	X	38	ILE	0	-0.040	-0.031	9.479	0.037	0.037	0.000	0.000	0.000	0.000
39	X	39	LYS	1	0.871	0.936	10.131	-0.351	-0.351	0.000	0.000	0.000	0.000
40	X	40	ASP	-1	-0.786	-0.880	10.781	0.464	0.464	0.000	0.000	0.000	0.000
41	X	41	ARG	1	0.845	0.933	11.223	-0.011	-0.011	0.000	0.000	0.000	0.000
42	X	42	LEU	0	-0.017	-0.028	5.707	-0.026	-0.026	0.000	0.000	0.000	0.000
43	X	43	LYS	1	0.814	0.910	8.043	-0.227	-0.227	0.000	0.000	0.000	0.000
44	X	44	LEU	0	-0.009	0.026	4.650	-0.016	0.170	0.000	-0.027	-0.159	0.000
45	X	45	ASP	-1	-0.780	-0.906	8.723	0.410	0.410	0.000	0.000	0.000	0.000
46	X	46	GLU	-1	-0.825	-0.921	8.627	0.536	0.536	0.000	0.000	0.000	0.000
47	X	47	LYN	0	0.049	0.018	9.695	-0.083	-0.083	0.000	0.000	0.000	0.000
48	X	48	THR	0	-0.022	-0.014	7.407	-0.176	-0.176	0.000	0.000	0.000	0.000
49	X	49	ILE	0	0.048	0.031	2.155	-0.563	-0.217	1.356	-0.209	-1.493	0.003
50	X	50	ILE	0	0.020	0.020	6.149	-0.355	-0.338	-0.001	-0.003	-0.013	0.000
51	X	51	LYS	1	0.832	0.919	8.599	-1.197	-1.197	0.000	0.000	0.000	0.000
52	X	52	GLU	-1	-0.910	-0.963	5.192	1.669	1.858	-0.001	-0.016	-0.173	0.000
53	X	53	GLY	0	0.035	0.006	6.558	-0.366	-0.366	0.000	0.000	0.000	0.000
54	X	54	VAL	0	-0.026	-0.013	7.173	-0.216	-0.216	0.000	0.000	0.000	0.000
55	X	55	LYS	1	0.891	0.956	9.701	-0.243	-0.243	0.000	0.000	0.000	0.000
56	X	56	LYS	1	0.826	0.921	5.600	1.979	1.979	0.000	0.000	0.000	0.000
57	X	57	TYR	0	-0.035	-0.031	5.080	0.000	0.000	0.000	0.000	0.000	0.000
58	X	58	LYS	1	1.000	0.999	11.065	0.288	0.288	0.000	0.000	0.000	0.000
59	X	59	ASN	0	-0.009	-0.007	13.736	0.008	0.008	0.000	0.000	0.000	0.000
60	X	60	PHE	0	0.018	0.025	6.240	-0.032	-0.032	0.000	0.000	0.000	0.000
61	X	61	TRP	0	0.043	0.012	10.986	-0.073	-0.073	0.000	0.000	0.000	0.000
62	X	62	GLU	-1	-0.762	-0.872	13.072	-0.300	-0.300	0.000	0.000	0.000	0.000
63	X	63	ILE	0	-0.021	0.007	9.814	-0.021	-0.021	0.000	0.000	0.000	0.000
64	X	64	TYR	0	-0.016	-0.015	9.619	-0.020	-0.020	0.000	0.000	0.000	0.000
65	X	65	TYR	0	0.022	-0.002	11.011	0.004	0.004	0.000	0.000	0.000	0.000
66	X	66	THR	0	0.026	0.010	14.537	0.036	0.036	0.000	0.000	0.000	0.000
67	X	67	VAL	0	-0.030	-0.023	10.156	-0.006	-0.006	0.000	0.000	0.000	0.000
68	X	68	LYS	1	0.916	0.966	13.170	0.256	0.256	0.000	0.000	0.000	0.000
69	X	69	ASP	-1	-0.850	-0.897	14.461	-0.237	-0.237	0.000	0.000	0.000	0.000
70	X	70	LEU	0	0.012	0.003	16.378	0.023	0.023	0.000	0.000	0.000	0.000
71	X	71	ILE	0	-0.067	-0.028	13.185	0.015	0.015	0.000	0.000	0.000	0.000
72	X	72	LEU	0	-0.015	-0.009	16.567	0.038	0.038	0.000	0.000	0.000	0.000
73	X	73	ARG	1	0.938	0.986	18.963	0.253	0.253	0.000	0.000	0.000	0.000
74	X	74	GLY	0	-0.029	-0.016	20.068	0.026	0.026	0.000	0.000	0.000	0.000
75	X	75	TYR	0	-0.050	-0.024	19.498	0.013	0.013	0.000	0.000	0.000	0.000
76	X	76	ARG	1	0.873	0.941	16.896	0.350	0.350	0.000	0.000	0.000	0.000
77	X	77	VAL	0	0.025	-0.001	12.828	0.025	0.025	0.000	0.000	0.000	0.000
78	X	78	ARG	1	0.860	0.914	11.012	0.729	0.729	0.000	0.000	0.000	0.000
79	X	79	PHE	0	-0.014	-0.009	7.717	0.136	0.136	0.000	0.000	0.000	0.000
80	X	80	ASP	-1	-0.802	-0.893	9.892	-0.942	-0.942	0.000	0.000	0.000	0.000
81	X	81	GLY	0	-0.015	0.005	9.570	-0.019	-0.019	0.000	0.000	0.000	0.000
82	X	82	PHE	0	-0.042	-0.035	10.530	0.127	0.127	0.000	0.000	0.000	0.000
83	X	83	PHE	0	-0.005	-0.019	13.867	0.054	0.054	0.000	0.000	0.000	0.000
84	X	84	ILE	0	-0.015	0.004	12.667	-0.133	-0.133	0.000	0.000	0.000	0.000
85	X	85	GLU	-1	-0.775	-0.834	14.704	-0.609	-0.609	0.000	0.000	0.000	0.000
86	X	86	LEU	0	0.018	0.001	16.465	-0.040	-0.040	0.000	0.000	0.000	0.000
87	X	87	TYR	0	-0.050	-0.052	16.231	0.049	0.049	0.000	0.000	0.000	0.000
88	X	88	GLU	-1	-0.776	-0.882	20.737	-0.247	-0.247	0.000	0.000	0.000	0.000
89	X	89	LYS	1	0.890	0.925	22.162	0.202	0.202	0.000	0.000	0.000	0.000
90	X	90	GLY	0	-0.041	-0.017	22.264	0.015	0.015	0.000	0.000	0.000	0.000
91	X	91	ILE	0	0.007	0.014	20.531	0.005	0.005	0.000	0.000	0.000	0.000
92	X	92	ILE	0	-0.047	-0.011	17.452	-0.037	-0.037	0.000	0.000	0.000	0.000
93	X	93	PRO	0	0.059	0.019	14.733	0.035	0.035	0.000	0.000	0.000	0.000
94	X	94	GLY	0	-0.047	-0.018	17.274	-0.012	-0.012	0.000	0.000	0.000	0.000
95	X	95	THR	0	-0.036	-0.015	18.483	0.040	0.040	0.000	0.000	0.000	0.000
96	X	96	ILE	0	-0.022	-0.008	21.502	0.040	0.040	0.000	0.000	0.000	0.000
97	X	97	GLU	-1	-0.875	-0.937	21.423	-0.402	-0.402	0.000	0.000	0.000	0.000
98	X	98	GLN	0	-0.075	-0.038	19.281	-0.030	-0.030	0.000	0.000	0.000	0.000
99	X	99	ASP	-1	-0.814	-0.904	21.315	-0.234	-0.234	0.000	0.000	0.000	0.000
100	X	100	TYR	0	-0.074	-0.061	22.037	0.025	0.025	0.000	0.000	0.000	0.000
101	X	101	LEU	0	-0.012	0.024	18.112	-0.050	-0.050	0.000	0.000	0.000	0.000
102	X	102	VAL	0	0.012	-0.018	17.372	0.042	0.042	0.000	0.000	0.000	0.000
103	X	103	TYR	0	0.008	-0.009	17.162	-0.066	-0.066	0.000	0.000	0.000	0.000
104	X	104	PRO	0	-0.029	0.009	14.401	0.041	0.041	0.000	0.000	0.000	0.000
105	X	105	VAL	0	0.009	-0.003	17.235	-0.014	-0.014	0.000	0.000	0.000	0.000
106	X	106	SER	0	0.056	0.012	19.382	0.009	0.009	0.000	0.000	0.000	0.000
107	X	107	GLY	0	0.000	-0.010	21.220	0.003	0.003	0.000	0.000	0.000	0.000
108	X	108	GLU	-1	-0.924	-0.949	24.161	-0.094	-0.094	0.000	0.000	0.000	0.000
109	X	109	ILE	0	-0.113	-0.038	19.249	0.005	0.005	0.000	0.000	0.000	0.000
110	X	110	ARG	1	0.842	0.899	23.498	0.135	0.135	0.000	0.000	0.000	0.000
111	X	111	MET	0	-0.015	-0.014	24.223	-0.022	-0.022	0.000	0.000	0.000	0.000
112	X	112	THR	0	-0.020	-0.024	26.867	0.014	0.014	0.000	0.000	0.000	0.000
113	X	113	TRP	0	0.043	0.003	28.596	-0.015	-0.015	0.000	0.000	0.000	0.000
114	X	114	GLY	0	0.018	0.005	30.233	-0.006	-0.006	0.000	0.000	0.000	0.000
115	X	115	GLU	-1	-0.727	-0.823	24.871	-0.175	-0.175	0.000	0.000	0.000	0.000
116	X	116	LEU	0	0.008	0.009	25.353	-0.020	-0.020	0.000	0.000	0.000	0.000
117	X	117	LEU	0	-0.021	-0.007	26.581	-0.012	-0.012	0.000	0.000	0.000	0.000
118	X	118	ASP	-1	-0.874	-0.929	24.780	-0.206	-0.206	0.000	0.000	0.000	0.000
119	X	119	ILE	0	-0.099	-0.047	20.851	-0.025	-0.025	0.000	0.000	0.000	0.000
120	X	120	TYR	0	0.046	0.021	23.310	-0.009	-0.009	0.000	0.000	0.000	0.000
121	X	121	ASN	0	0.022	-0.010	25.733	-0.002	-0.002	0.000	0.000	0.000	0.000
122	X	122	LYS	1	0.856	0.959	18.639	0.385	0.385	0.000	0.000	0.000	0.000
123	X	123	ALA	0	0.007	0.005	22.500	-0.016	-0.016	0.000	0.000	0.000	0.000
124	X	124	ILE	0	0.002	0.004	23.382	0.006	0.006	0.000	0.000	0.000	0.000
125	X	125	ALA	0	-0.053	-0.015	24.736	0.008	0.008	0.000	0.000	0.000	0.000
126	X	126	ARG	1	0.783	0.876	16.578	0.528	0.528	0.000	0.000	0.000	0.000
127	X	127	LYS	1	0.901	0.949	23.941	0.201	0.201	0.000	0.000	0.000	0.000
128	X	128	SER	0	0.019	0.010	23.072	-0.007	-0.007	0.000	0.000	0.000	0.000
129	X	129	LYS	1	0.798	0.889	25.448	0.260	0.260	0.000	0.000	0.000	0.000
130	X	130	PHE	0	0.022	0.003	21.452	-0.025	-0.025	0.000	0.000	0.000	0.000
131	X	131	MET	0	-0.015	-0.002	22.394	0.016	0.016	0.000	0.000	0.000	0.000
132	X	132	LEU	0	-0.018	0.003	21.864	-0.032	-0.032	0.000	0.000	0.000	0.000
133	X	133	ALA	0	0.015	-0.002	18.926	0.012	0.012	0.000	0.000	0.000	0.000
134	X	134	ILE	0	-0.019	-0.015	20.357	-0.013	-0.013	0.000	0.000	0.000	0.000
135	X	135	VAL	0	-0.032	-0.012	17.517	0.000	0.000	0.000	0.000	0.000	0.000
136	X	136	ASP	-1	-0.829	-0.915	20.563	-0.133	-0.133	0.000	0.000	0.000	0.000
137	X	137	SER	0	0.020	-0.012	21.561	-0.008	-0.008	0.000	0.000	0.000	0.000
138	X	138	GLU	-1	-0.992	-0.988	22.689	-0.067	-0.067	0.000	0.000	0.000	0.000
139	X	139	GLY	0	-0.077	-0.037	19.222	-0.002	-0.002	0.000	0.000	0.000	0.000
140	X	140	ASP	-1	-0.896	-0.944	19.459	-0.183	-0.183	0.000	0.000	0.000	0.000
141	X	141	VAL	0	-0.046	-0.034	18.269	-0.010	-0.010	0.000	0.000	0.000	0.000
142	X	142	THR	0	-0.011	0.019	21.639	0.013	0.013	0.000	0.000	0.000	0.000
143	X	143	TYR	0	-0.050	-0.081	19.579	-0.030	-0.030	0.000	0.000	0.000	0.000
144	X	144	TYR	0	-0.019	-0.015	24.652	0.024	0.024	0.000	0.000	0.000	0.000
145	X	145	GLU	-1	-0.850	-0.898	26.125	-0.212	-0.212	0.000	0.000	0.000	0.000
146	X	146	PHE	0	-0.013	-0.005	27.465	0.014	0.014	0.000	0.000	0.000	0.000
147	X	147	ARG	1	0.923	0.946	28.691	0.144	0.144	0.000	0.000	0.000	0.000
148	X	148	LYS	1	0.977	0.998	31.327	0.149	0.149	0.000	0.000	0.000	0.000
149	X	149	LEU	0	-0.003	0.001	33.968	0.001	0.001	0.000	0.000	0.000	0.000

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