FMO DATABASE

FMODB ID: 49Q2N

Calculation Name: 1JFI-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JFI

Chain ID: B

ChEMBL ID:

UniProt ID: Q14919

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	135
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-905087.426389
FMO2-HF: Nuclear repulsion	850913.648692
FMO2-HF: Total energy	-54173.777697
FMO2-MP2: Total energy	-54330.738514

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(B:109:ASP)

Summations of interaction energy for fragment #1(B:109: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.
-13.841	-9.745	2.825	-3.102	-3.818	0.012

Interaction energy analysis for fragmet #1(B:109:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.983 / q_NPA : -0.995

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	B	111	LEU	0	-0.069	-0.027	1.991	-12.355	-8.238	2.825	-3.077	-3.864	0.012
4	B	112	THR	0	0.043	0.017	4.167	-2.633	-2.654	0.000	-0.025	0.046	0.000
5	B	113	ILE	0	-0.027	-0.006	7.755	-0.511	-0.511	0.000	0.000	0.000	0.000
6	B	114	PRO	0	0.023	0.002	10.938	-0.862	-0.862	0.000	0.000	0.000	0.000
7	B	115	ARG	1	0.984	0.974	13.082	-18.093	-18.093	0.000	0.000	0.000	0.000
8	B	116	ALA	0	-0.019	-0.011	15.456	-0.893	-0.893	0.000	0.000	0.000	0.000
9	B	117	ALA	0	0.007	0.007	15.786	-0.865	-0.865	0.000	0.000	0.000	0.000
10	B	118	ILE	0	0.088	0.045	14.448	-0.813	-0.813	0.000	0.000	0.000	0.000
11	B	119	ASN	0	-0.030	-0.023	18.110	-0.691	-0.691	0.000	0.000	0.000	0.000
12	B	120	LYS	1	0.904	0.965	20.822	-13.048	-13.048	0.000	0.000	0.000	0.000
13	B	121	MET	0	0.061	0.047	20.651	-0.408	-0.408	0.000	0.000	0.000	0.000
14	B	122	ILE	0	0.023	0.000	21.058	-0.593	-0.593	0.000	0.000	0.000	0.000
15	B	123	LYS	1	0.883	0.952	23.978	-10.691	-10.691	0.000	0.000	0.000	0.000
16	B	124	GLU	-1	-0.899	-0.969	24.869	11.338	11.338	0.000	0.000	0.000	0.000
17	B	125	THR	0	-0.005	0.005	25.230	-0.308	-0.308	0.000	0.000	0.000	0.000
18	B	126	LEU	0	-0.057	-0.028	26.713	-0.354	-0.354	0.000	0.000	0.000	0.000
19	B	127	PRO	0	0.009	0.003	29.197	0.000	0.000	0.000	0.000	0.000	0.000
20	B	128	ASN	0	-0.091	-0.046	31.529	-0.207	-0.207	0.000	0.000	0.000	0.000
21	B	129	VAL	0	0.074	0.038	29.193	-0.202	-0.202	0.000	0.000	0.000	0.000
22	B	130	ARG	1	0.893	0.949	28.811	-8.582	-8.582	0.000	0.000	0.000	0.000
23	B	131	VAL	0	0.056	0.031	23.439	-0.055	-0.055	0.000	0.000	0.000	0.000
24	B	132	ALA	0	0.022	0.009	24.757	0.165	0.165	0.000	0.000	0.000	0.000
25	B	133	ASN	0	-0.012	-0.031	20.300	0.659	0.659	0.000	0.000	0.000	0.000
26	B	134	ASP	-1	-0.811	-0.909	19.998	14.347	14.347	0.000	0.000	0.000	0.000
27	B	135	ALA	0	0.021	0.009	19.405	0.554	0.554	0.000	0.000	0.000	0.000
28	B	136	ARG	1	0.828	0.908	19.236	-12.390	-12.390	0.000	0.000	0.000	0.000
29	B	137	GLU	-1	-0.841	-0.922	13.825	20.538	20.538	0.000	0.000	0.000	0.000
30	B	138	LEU	0	0.030	0.032	14.925	0.954	0.954	0.000	0.000	0.000	0.000
31	B	139	VAL	0	-0.003	0.001	15.905	0.441	0.441	0.000	0.000	0.000	0.000
32	B	140	VAL	0	-0.012	-0.011	11.597	0.251	0.251	0.000	0.000	0.000	0.000
33	B	141	ASN	0	0.070	0.020	11.149	2.818	2.818	0.000	0.000	0.000	0.000
34	B	142	CYS	0	-0.024	-0.001	11.827	0.430	0.430	0.000	0.000	0.000	0.000
35	B	143	CYS	0	-0.092	-0.040	12.535	-0.143	-0.143	0.000	0.000	0.000	0.000
36	B	144	THR	0	0.004	0.011	7.163	-0.027	-0.027	0.000	0.000	0.000	0.000
37	B	145	GLU	-1	-0.907	-0.947	9.796	18.462	18.462	0.000	0.000	0.000	0.000
38	B	146	PHE	0	0.014	0.002	11.471	-0.279	-0.279	0.000	0.000	0.000	0.000
39	B	147	ILE	0	-0.012	-0.006	9.399	-0.458	-0.458	0.000	0.000	0.000	0.000
40	B	148	HIS	0	0.035	0.017	5.777	-1.547	-1.547	0.000	0.000	0.000	0.000
41	B	149	LEU	0	0.005	0.015	10.838	-0.665	-0.665	0.000	0.000	0.000	0.000
42	B	150	ILE	0	-0.020	-0.015	14.369	-0.723	-0.723	0.000	0.000	0.000	0.000
43	B	151	SER	0	-0.035	-0.028	11.721	-0.489	-0.489	0.000	0.000	0.000	0.000
44	B	152	SER	0	-0.032	-0.016	12.385	-0.138	-0.138	0.000	0.000	0.000	0.000
45	B	153	GLU	-1	-0.786	-0.877	14.566	13.390	13.390	0.000	0.000	0.000	0.000
46	B	154	ALA	0	-0.035	-0.029	16.623	-0.753	-0.753	0.000	0.000	0.000	0.000
47	B	155	ASN	0	-0.026	-0.031	15.018	-0.467	-0.467	0.000	0.000	0.000	0.000
48	B	156	GLU	-1	-0.955	-0.962	17.167	14.343	14.343	0.000	0.000	0.000	0.000
49	B	157	ILE	0	-0.053	-0.020	20.078	-0.695	-0.695	0.000	0.000	0.000	0.000
50	B	158	CYS	0	-0.038	-0.006	19.643	-0.569	-0.569	0.000	0.000	0.000	0.000
51	B	159	ASN	0	0.017	0.022	18.974	-0.420	-0.420	0.000	0.000	0.000	0.000
52	B	160	LYS	1	0.960	0.978	22.489	-12.319	-12.319	0.000	0.000	0.000	0.000
53	B	161	SER	0	-0.123	-0.059	24.265	-0.454	-0.454	0.000	0.000	0.000	0.000
54	B	162	GLU	-1	-0.929	-0.981	26.537	10.797	10.797	0.000	0.000	0.000	0.000
55	B	163	LYS	1	0.928	0.996	24.035	-11.767	-11.767	0.000	0.000	0.000	0.000
56	B	164	LYS	1	0.960	0.970	19.866	-15.186	-15.186	0.000	0.000	0.000	0.000
57	B	165	THR	0	-0.050	-0.036	18.188	0.888	0.888	0.000	0.000	0.000	0.000
58	B	166	ILE	0	0.061	0.041	14.661	-0.893	-0.893	0.000	0.000	0.000	0.000
59	B	167	SER	0	-0.041	-0.010	18.674	0.000	0.000	0.000	0.000	0.000	0.000
60	B	168	PRO	0	0.016	-0.029	20.941	0.088	0.088	0.000	0.000	0.000	0.000
61	B	169	GLU	-1	-0.896	-0.939	22.054	11.071	11.071	0.000	0.000	0.000	0.000
62	B	170	HIS	0	0.043	0.016	20.461	0.262	0.262	0.000	0.000	0.000	0.000
63	B	171	VAL	0	0.050	0.022	17.661	0.104	0.104	0.000	0.000	0.000	0.000
64	B	172	ILE	0	-0.041	-0.014	20.288	-0.116	-0.116	0.000	0.000	0.000	0.000
65	B	173	GLN	0	-0.035	-0.031	23.694	-0.038	-0.038	0.000	0.000	0.000	0.000
66	B	174	ALA	0	0.079	0.028	19.689	-0.267	-0.267	0.000	0.000	0.000	0.000
67	B	175	LEU	0	-0.003	0.002	19.804	-0.035	-0.035	0.000	0.000	0.000	0.000
68	B	176	GLU	-1	-0.952	-0.983	22.553	9.988	9.988	0.000	0.000	0.000	0.000
69	B	177	SER	0	-0.131	-0.063	23.462	-0.340	-0.340	0.000	0.000	0.000	0.000
70	B	178	LEU	0	0.005	0.001	18.558	-0.072	-0.072	0.000	0.000	0.000	0.000
71	B	179	GLY	0	-0.035	0.004	22.928	-0.080	-0.080	0.000	0.000	0.000	0.000
72	B	180	PHE	0	-0.041	-0.034	19.491	-0.082	-0.082	0.000	0.000	0.000	0.000
73	B	181	GLY	0	0.085	0.031	24.739	0.008	0.008	0.000	0.000	0.000	0.000
74	B	182	SER	0	-0.092	-0.041	27.636	-0.021	-0.021	0.000	0.000	0.000	0.000
75	B	183	TYR	0	0.037	0.015	21.438	-0.244	-0.244	0.000	0.000	0.000	0.000
76	B	184	ILE	0	-0.025	-0.008	26.011	0.032	0.032	0.000	0.000	0.000	0.000
77	B	185	SER	0	-0.002	0.001	27.188	-0.239	-0.239	0.000	0.000	0.000	0.000
78	B	186	GLU	-1	-0.865	-0.950	26.895	10.731	10.731	0.000	0.000	0.000	0.000
79	B	187	VAL	0	-0.004	0.008	22.569	0.252	0.252	0.000	0.000	0.000	0.000
80	B	188	LYS	1	0.901	0.956	25.153	-9.694	-9.694	0.000	0.000	0.000	0.000
81	B	189	GLU	-1	-0.924	-0.960	27.843	9.876	9.876	0.000	0.000	0.000	0.000
82	B	190	VAL	0	0.051	0.025	22.564	-0.037	-0.037	0.000	0.000	0.000	0.000
83	B	191	LEU	0	-0.010	-0.003	24.026	0.144	0.144	0.000	0.000	0.000	0.000
84	B	192	GLN	0	0.026	0.010	25.603	0.092	0.092	0.000	0.000	0.000	0.000
85	B	193	GLU	-1	-0.908	-0.947	25.644	11.618	11.618	0.000	0.000	0.000	0.000
86	B	194	CYS	0	0.017	0.013	23.352	0.176	0.176	0.000	0.000	0.000	0.000
87	B	195	LYS	1	0.939	0.974	25.956	-10.742	-10.742	0.000	0.000	0.000	0.000
88	B	196	THR	0	-0.038	-0.024	28.502	-0.384	-0.384	0.000	0.000	0.000	0.000
89	B	197	VAL	0	-0.005	0.003	25.998	-0.319	-0.319	0.000	0.000	0.000	0.000
90	B	198	ALA	0	0.009	0.004	26.161	-0.116	-0.116	0.000	0.000	0.000	0.000
91	B	199	LEU	0	-0.023	-0.017	27.888	-0.248	-0.248	0.000	0.000	0.000	0.000
92	B	200	LYS	1	0.934	0.945	31.591	-9.521	-9.521	0.000	0.000	0.000	0.000
93	B	201	ARG	1	0.998	1.004	25.113	-12.148	-12.148	0.000	0.000	0.000	0.000
94	B	202	ARG	1	0.927	0.968	29.847	-10.006	-10.006	0.000	0.000	0.000	0.000
95	B	203	LYS	1	0.949	0.969	31.750	-8.920	-8.920	0.000	0.000	0.000	0.000
96	B	204	ALA	0	-0.022	-0.008	32.790	-0.254	-0.254	0.000	0.000	0.000	0.000
97	B	205	SER	0	0.047	0.027	31.107	-0.070	-0.070	0.000	0.000	0.000	0.000
98	B	206	SER	0	-0.012	0.001	33.636	-0.215	-0.215	0.000	0.000	0.000	0.000
99	B	207	ARG	1	0.954	0.968	36.577	-8.454	-8.454	0.000	0.000	0.000	0.000
100	B	208	LEU	0	-0.019	0.000	33.885	-0.192	-0.192	0.000	0.000	0.000	0.000
101	B	209	GLU	-1	-0.931	-0.970	33.814	9.235	9.235	0.000	0.000	0.000	0.000
102	B	210	ASN	0	-0.054	-0.017	38.108	-0.236	-0.236	0.000	0.000	0.000	0.000
103	B	211	LEU	0	-0.085	-0.051	41.245	-0.175	-0.175	0.000	0.000	0.000	0.000
104	B	212	GLY	0	0.008	0.021	41.985	-0.080	-0.080	0.000	0.000	0.000	0.000
105	B	213	ILE	0	-0.020	-0.009	42.871	-0.113	-0.113	0.000	0.000	0.000	0.000
106	B	214	PRO	0	0.026	0.020	44.412	0.130	0.130	0.000	0.000	0.000	0.000
107	B	215	GLU	-1	-0.885	-0.966	41.361	7.633	7.633	0.000	0.000	0.000	0.000
108	B	216	GLU	-1	-0.937	-0.953	44.529	6.304	6.304	0.000	0.000	0.000	0.000
109	B	217	GLU	-1	-0.852	-0.941	47.954	6.309	6.309	0.000	0.000	0.000	0.000
110	B	218	LEU	0	-0.027	-0.008	41.309	0.024	0.024	0.000	0.000	0.000	0.000
111	B	219	LEU	0	0.008	0.009	44.310	0.035	0.035	0.000	0.000	0.000	0.000
112	B	220	ARG	1	0.937	0.973	45.507	-6.057	-6.057	0.000	0.000	0.000	0.000
113	B	221	GLN	0	0.009	0.000	45.960	-0.091	-0.091	0.000	0.000	0.000	0.000
114	B	222	GLN	0	-0.020	-0.012	39.534	-0.030	-0.030	0.000	0.000	0.000	0.000
115	B	223	GLN	0	-0.017	-0.027	44.952	0.124	0.124	0.000	0.000	0.000	0.000
116	B	224	GLU	-1	-0.927	-0.943	47.278	6.082	6.082	0.000	0.000	0.000	0.000
117	B	225	LEU	0	-0.055	-0.040	44.002	-0.084	-0.084	0.000	0.000	0.000	0.000
118	B	226	PHE	0	0.000	0.001	40.916	-0.009	-0.009	0.000	0.000	0.000	0.000
119	B	227	ALA	0	-0.026	-0.024	46.577	-0.034	-0.034	0.000	0.000	0.000	0.000
120	B	228	LYS	1	0.976	0.995	48.722	-6.580	-6.580	0.000	0.000	0.000	0.000
121	B	229	ALA	0	-0.009	-0.006	46.658	-0.070	-0.070	0.000	0.000	0.000	0.000
122	B	230	ARG	1	0.947	0.972	46.862	-6.680	-6.680	0.000	0.000	0.000	0.000
123	B	231	GLN	0	-0.008	-0.003	49.905	-0.022	-0.022	0.000	0.000	0.000	0.000
124	B	232	GLN	0	0.038	0.026	49.350	0.042	0.042	0.000	0.000	0.000	0.000
125	B	233	GLN	0	-0.011	-0.021	47.426	-0.095	-0.095	0.000	0.000	0.000	0.000
126	B	234	ALA	0	-0.012	0.015	50.779	-0.009	-0.009	0.000	0.000	0.000	0.000
127	B	235	GLU	-1	-0.925	-0.963	53.692	5.543	5.543	0.000	0.000	0.000	0.000
128	B	236	LEU	0	-0.051	-0.018	50.464	-0.065	-0.065	0.000	0.000	0.000	0.000
129	B	237	ALA	0	0.031	0.035	52.121	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	238	GLN	0	-0.007	-0.031	53.975	-0.008	-0.008	0.000	0.000	0.000	0.000
131	B	239	GLN	0	-0.023	-0.027	57.470	-0.085	-0.085	0.000	0.000	0.000	0.000
132	B	240	GLU	-1	-0.967	-0.975	52.821	6.056	6.056	0.000	0.000	0.000	0.000
133	B	241	TRP	0	-0.074	-0.036	51.992	-0.030	-0.030	0.000	0.000	0.000	0.000
134	B	242	LEU	0	-0.067	-0.017	58.341	-0.083	-0.083	0.000	0.000	0.000	0.000
135	B	243	GLN	0	-0.050	-0.015	58.773	-0.138	-0.138	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:109:ASP)