FMO DATABASE

FMODB ID: 94NV2

Calculation Name: 4JNH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JNH

Chain ID: A

ChEMBL ID:

UniProt ID: P14349

Base Structure: X-ray

Registration Date: 2023-06-21

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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1711790.361032
FMO2-HF: Nuclear repulsion	1641913.267433
FMO2-HF: Total energy	-69877.093599
FMO2-MP2: Total energy	-70080.498698

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:9:GLU)

Summations of interaction energy for fragment #1(A:9:GLU)

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.
80.495	77.462	34.913	-16.503	-15.376	0.132

Interaction energy analysis for fragmet #1(A:9:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.887 / q_NPA : -0.933

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	11	GLU	-1	-0.862	-0.950	3.882	40.718	42.281	-0.014	-0.743	-0.806	0.002
4	A	12	LEU	0	-0.054	-0.030	6.454	-1.981	-1.981	0.000	0.000	0.000	0.000
5	A	13	ASP	-1	-0.861	-0.913	8.874	18.858	18.858	0.000	0.000	0.000	0.000
6	A	14	VAL	0	0.018	-0.017	11.710	-0.547	-0.547	0.000	0.000	0.000	0.000
7	A	15	GLU	-1	-0.911	-0.948	13.849	15.447	15.447	0.000	0.000	0.000	0.000
8	A	16	ALA	0	0.001	-0.001	15.195	-1.008	-1.008	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.003	-0.005	12.050	-0.656	-0.656	0.000	0.000	0.000	0.000
10	A	18	VAL	0	-0.024	-0.019	15.460	-0.894	-0.894	0.000	0.000	0.000	0.000
11	A	19	VAL	0	-0.016	-0.004	18.682	-0.803	-0.803	0.000	0.000	0.000	0.000
12	A	20	ILE	0	0.024	0.022	15.837	-0.553	-0.553	0.000	0.000	0.000	0.000
13	A	21	LEU	0	-0.039	-0.019	16.757	-0.555	-0.555	0.000	0.000	0.000	0.000
14	A	22	ARG	1	0.800	0.881	20.261	-14.793	-14.793	0.000	0.000	0.000	0.000
15	A	23	ASP	-1	-0.860	-0.922	23.281	11.633	11.633	0.000	0.000	0.000	0.000
16	A	24	ARG	1	0.654	0.790	20.590	-14.059	-14.059	0.000	0.000	0.000	0.000
17	A	25	ASN	0	-0.080	-0.043	24.389	-0.344	-0.344	0.000	0.000	0.000	0.000
18	A	26	ILE	0	0.008	0.015	20.566	-0.182	-0.182	0.000	0.000	0.000	0.000
19	A	27	PRO	0	-0.017	-0.011	22.860	0.385	0.385	0.000	0.000	0.000	0.000
20	A	28	ARG	1	0.802	0.903	17.964	-16.227	-16.227	0.000	0.000	0.000	0.000
21	A	29	ASN	0	0.035	0.018	18.701	-0.145	-0.145	0.000	0.000	0.000	0.000
22	A	30	PRO	0	0.035	0.034	13.803	-0.106	-0.106	0.000	0.000	0.000	0.000
23	A	31	LEU	0	-0.014	-0.020	14.263	0.089	0.089	0.000	0.000	0.000	0.000
24	A	32	HIS	0	0.074	0.035	7.196	1.193	1.193	0.000	0.000	0.000	0.000
25	A	33	GLY	0	-0.001	0.001	9.580	-1.725	-1.725	0.000	0.000	0.000	0.000
26	A	34	GLU	-1	-0.816	-0.897	10.549	17.444	17.444	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.025	-0.020	10.640	2.144	2.144	0.000	0.000	0.000	0.000
28	A	36	ILE	0	-0.019	-0.008	11.902	-1.750	-1.750	0.000	0.000	0.000	0.000
29	A	37	GLY	0	0.013	-0.010	12.758	0.890	0.890	0.000	0.000	0.000	0.000
30	A	38	LEU	0	-0.011	-0.002	11.063	-1.064	-1.064	0.000	0.000	0.000	0.000
31	A	39	ARG	1	0.856	0.906	15.213	-12.151	-12.151	0.000	0.000	0.000	0.000
32	A	40	LEU	0	0.032	0.015	13.936	-0.390	-0.390	0.000	0.000	0.000	0.000
33	A	41	THR	0	-0.034	-0.056	18.383	-0.281	-0.281	0.000	0.000	0.000	0.000
34	A	42	GLU	-1	-0.891	-0.927	21.289	11.271	11.271	0.000	0.000	0.000	0.000
35	A	43	GLY	0	0.047	0.004	19.532	0.691	0.691	0.000	0.000	0.000	0.000
36	A	44	TRP	0	-0.074	-0.042	15.869	-1.299	-1.299	0.000	0.000	0.000	0.000
37	A	45	TRP	0	0.031	0.024	16.795	-0.263	-0.263	0.000	0.000	0.000	0.000
38	A	46	GLY	0	0.028	0.008	22.193	-0.578	-0.578	0.000	0.000	0.000	0.000
39	A	47	GLN	0	-0.030	-0.026	23.791	0.251	0.251	0.000	0.000	0.000	0.000
40	A	48	ILE	0	-0.018	-0.005	23.996	-0.455	-0.455	0.000	0.000	0.000	0.000
41	A	49	GLU	-1	-0.790	-0.870	22.408	12.035	12.035	0.000	0.000	0.000	0.000
42	A	50	ARG	1	0.718	0.841	18.316	-12.532	-12.532	0.000	0.000	0.000	0.000
43	A	51	PHE	0	-0.029	-0.027	17.021	0.070	0.070	0.000	0.000	0.000	0.000
44	A	52	GLN	0	0.078	0.026	10.319	0.198	0.198	0.000	0.000	0.000	0.000
45	A	53	MET	0	-0.047	-0.006	11.547	-1.098	-1.098	0.000	0.000	0.000	0.000
46	A	54	VAL	0	0.008	0.014	7.570	1.741	1.741	0.000	0.000	0.000	0.000
47	A	55	ARG	1	0.811	0.896	6.419	-38.266	-38.266	0.000	0.000	0.000	0.000
48	A	56	LEU	0	0.007	0.012	6.391	3.804	3.804	0.000	0.000	0.000	0.000
49	A	57	ILE	0	-0.004	0.003	2.685	-5.386	-3.588	1.360	-1.120	-2.038	0.010
50	A	58	LEU	0	0.007	-0.007	6.374	0.367	0.367	0.000	0.000	0.000	0.000
51	A	59	GLN	0	-0.031	-0.003	8.533	-3.058	-3.058	0.000	0.000	0.000	0.000
52	A	60	ASN	0	-0.042	-0.048	7.668	4.257	4.257	0.000	0.000	0.000	0.000
53	A	61	ASP	-1	-0.906	-0.952	8.898	34.909	34.909	0.000	0.000	0.000	0.000
54	A	62	ASP	-1	-0.927	-0.941	10.975	21.071	21.071	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.114	-0.068	12.564	-2.771	-2.771	0.000	0.000	0.000	0.000
56	A	64	GLU	-1	-0.881	-0.937	13.455	17.778	17.778	0.000	0.000	0.000	0.000
57	A	65	PRO	0	-0.038	-0.028	11.724	2.742	2.742	0.000	0.000	0.000	0.000
58	A	66	LEU	0	-0.037	-0.005	5.791	-0.081	-0.081	0.000	0.000	0.000	0.000
59	A	67	GLN	0	-0.016	-0.022	10.009	-0.662	-0.662	0.000	0.000	0.000	0.000
60	A	68	ARG	1	0.878	0.947	8.449	-29.955	-29.955	0.000	0.000	0.000	0.000
61	A	69	PRO	0	0.005	0.012	7.269	5.601	5.601	0.000	0.000	0.000	0.000
62	A	70	ARG	1	0.843	0.900	1.728	-125.940	-134.559	29.653	-11.891	-9.143	0.140
63	A	71	TYR	0	-0.061	-0.047	4.248	-4.271	-3.844	-0.001	-0.076	-0.350	0.000
64	A	72	GLU	-1	-0.790	-0.882	2.375	49.581	51.321	3.882	-2.799	-2.822	-0.020
65	A	73	VAL	0	0.049	0.018	3.340	-6.264	-6.206	0.033	0.126	-0.217	0.000
66	A	74	ILE	0	-0.061	-0.030	6.362	0.792	0.792	0.000	0.000	0.000	0.000
67	A	75	GLN	0	0.011	-0.004	8.944	-3.320	-3.320	0.000	0.000	0.000	0.000
68	A	76	ARG	1	0.861	0.912	11.354	-18.347	-18.347	0.000	0.000	0.000	0.000
69	A	77	ALA	0	0.075	0.053	14.426	0.443	0.443	0.000	0.000	0.000	0.000
70	A	78	VAL	0	-0.004	0.011	15.349	0.099	0.099	0.000	0.000	0.000	0.000
71	A	79	ASN	0	-0.036	-0.018	17.643	-1.124	-1.124	0.000	0.000	0.000	0.000
72	A	80	PRO	0	0.061	0.030	21.129	0.242	0.242	0.000	0.000	0.000	0.000
73	A	81	HIS	0	-0.006	0.005	22.866	-0.362	-0.362	0.000	0.000	0.000	0.000
74	A	82	THR	0	-0.026	-0.030	17.018	0.408	0.408	0.000	0.000	0.000	0.000
75	A	83	MET	0	-0.018	-0.010	20.220	-0.085	-0.085	0.000	0.000	0.000	0.000
76	A	84	PHE	0	-0.004	-0.018	15.693	-0.253	-0.253	0.000	0.000	0.000	0.000
77	A	85	MET	0	-0.016	0.011	17.112	0.553	0.553	0.000	0.000	0.000	0.000
78	A	86	ILE	0	0.033	0.025	15.004	-0.403	-0.403	0.000	0.000	0.000	0.000
79	A	87	SER	0	-0.030	0.000	18.267	-0.061	-0.061	0.000	0.000	0.000	0.000
80	A	88	GLY	0	0.046	0.026	20.014	-0.263	-0.263	0.000	0.000	0.000	0.000
81	A	89	PRO	0	0.039	0.047	19.525	0.409	0.409	0.000	0.000	0.000	0.000
82	A	90	LEU	0	-0.014	-0.012	14.501	0.349	0.349	0.000	0.000	0.000	0.000
83	A	91	ALA	0	-0.004	-0.005	16.240	0.684	0.684	0.000	0.000	0.000	0.000
84	A	92	GLU	-1	-0.810	-0.870	18.234	13.681	13.681	0.000	0.000	0.000	0.000
85	A	93	LEU	0	0.017	-0.005	13.959	0.606	0.606	0.000	0.000	0.000	0.000
86	A	94	GLN	0	-0.043	-0.035	12.590	0.325	0.325	0.000	0.000	0.000	0.000
87	A	95	LEU	0	-0.041	-0.006	13.263	0.482	0.482	0.000	0.000	0.000	0.000
88	A	96	ALA	0	-0.014	0.010	12.670	0.317	0.317	0.000	0.000	0.000	0.000
89	A	97	PHE	0	-0.002	-0.016	8.289	1.530	1.530	0.000	0.000	0.000	0.000
90	A	98	GLN	0	0.013	0.005	8.527	-2.096	-2.096	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.911	-0.952	7.908	25.892	25.892	0.000	0.000	0.000	0.000
92	A	100	LEU	0	-0.037	0.002	9.043	0.159	0.159	0.000	0.000	0.000	0.000
93	A	101	ASP	-1	-0.781	-0.874	9.951	15.771	15.771	0.000	0.000	0.000	0.000
94	A	102	LEU	0	-0.070	-0.043	11.466	0.960	0.960	0.000	0.000	0.000	0.000
95	A	103	PRO	0	-0.022	0.006	11.604	0.532	0.532	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.813	-0.897	10.527	20.782	20.782	0.000	0.000	0.000	0.000
97	A	105	GLY	0	0.004	-0.016	14.360	-0.353	-0.353	0.000	0.000	0.000	0.000
98	A	106	PRO	0	0.016	-0.001	18.184	0.077	0.077	0.000	0.000	0.000	0.000
99	A	107	LEU	0	0.004	0.009	13.434	-0.298	-0.298	0.000	0.000	0.000	0.000
100	A	108	ARG	1	0.841	0.919	15.489	-15.360	-15.360	0.000	0.000	0.000	0.000
101	A	109	PHE	0	-0.004	-0.014	17.714	-0.341	-0.341	0.000	0.000	0.000	0.000
102	A	110	GLY	0	-0.016	-0.003	18.981	-0.406	-0.406	0.000	0.000	0.000	0.000
103	A	111	PRO	0	-0.048	-0.030	19.884	-0.152	-0.152	0.000	0.000	0.000	0.000
104	A	112	LEU	0	-0.006	0.004	23.251	-0.345	-0.345	0.000	0.000	0.000	0.000
105	A	113	ALA	0	-0.073	-0.028	19.864	-0.227	-0.227	0.000	0.000	0.000	0.000
106	A	114	ASN	0	-0.026	-0.020	21.197	0.254	0.254	0.000	0.000	0.000	0.000
107	A	115	GLY	0	0.101	0.067	24.433	-0.332	-0.332	0.000	0.000	0.000	0.000
108	A	116	HIS	0	-0.079	-0.032	27.615	-0.377	-0.377	0.000	0.000	0.000	0.000
109	A	117	TYR	0	-0.006	-0.014	28.778	0.128	0.128	0.000	0.000	0.000	0.000
110	A	118	VAL	0	-0.031	-0.024	31.402	-0.288	-0.288	0.000	0.000	0.000	0.000
111	A	119	GLN	0	0.011	-0.011	33.606	0.064	0.064	0.000	0.000	0.000	0.000
112	A	120	GLY	0	0.000	0.000	35.786	-0.095	-0.095	0.000	0.000	0.000	0.000
113	A	121	ASP	-1	-0.813	-0.872	29.490	10.201	10.201	0.000	0.000	0.000	0.000
114	A	122	PRO	0	-0.006	-0.012	29.241	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	123	TYR	0	0.033	0.015	23.636	0.189	0.189	0.000	0.000	0.000	0.000
116	A	124	SER	0	0.038	-0.011	27.629	0.085	0.085	0.000	0.000	0.000	0.000
117	A	125	SER	0	-0.035	-0.005	30.127	-0.275	-0.275	0.000	0.000	0.000	0.000
118	A	126	SER	0	-0.061	-0.039	26.687	-0.322	-0.322	0.000	0.000	0.000	0.000
119	A	127	TYR	0	0.003	0.011	25.888	0.154	0.154	0.000	0.000	0.000	0.000
120	A	128	ARG	1	0.810	0.895	26.467	-10.000	-10.000	0.000	0.000	0.000	0.000
121	A	129	PRO	0	0.048	0.044	25.899	0.422	0.422	0.000	0.000	0.000	0.000
122	A	130	VAL	0	0.019	0.019	22.225	0.167	0.167	0.000	0.000	0.000	0.000
123	A	131	THR	0	-0.053	-0.036	24.181	-0.407	-0.407	0.000	0.000	0.000	0.000
124	A	132	MET	0	-0.004	-0.022	24.876	0.138	0.138	0.000	0.000	0.000	0.000
125	A	133	ALA	0	0.003	0.012	23.053	0.068	0.068	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.701	-0.836	20.086	13.225	13.225	0.000	0.000	0.000	0.000
127	A	135	THR	0	0.019	-0.001	20.895	0.232	0.232	0.000	0.000	0.000	0.000
128	A	136	ALA	0	-0.078	-0.033	23.262	-0.096	-0.096	0.000	0.000	0.000	0.000
129	A	137	GLN	0	-0.037	-0.014	17.479	0.365	0.365	0.000	0.000	0.000	0.000
130	A	138	MET	0	-0.069	-0.001	17.991	0.253	0.253	0.000	0.000	0.000	0.000
131	A	139	THR	0	-0.011	-0.033	16.879	-0.719	-0.719	0.000	0.000	0.000	0.000
132	A	140	ARG	1	0.747	0.831	19.645	-11.204	-11.204	0.000	0.000	0.000	0.000
133	A	141	ASP	-1	-0.815	-0.905	19.947	12.192	12.192	0.000	0.000	0.000	0.000
134	A	142	GLU	-1	-0.750	-0.834	16.351	15.487	15.487	0.000	0.000	0.000	0.000
135	A	143	LEU	0	-0.019	-0.011	20.012	-0.318	-0.318	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.850	-0.898	23.393	10.133	10.133	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.863	-0.934	20.668	12.574	12.574	0.000	0.000	0.000	0.000
138	A	146	VAL	0	-0.046	-0.014	21.130	-0.183	-0.183	0.000	0.000	0.000	0.000
139	A	147	LEU	0	0.003	0.010	23.694	-0.331	-0.331	0.000	0.000	0.000	0.000
140	A	148	ASN	0	-0.010	0.003	26.180	-0.686	-0.686	0.000	0.000	0.000	0.000
141	A	149	THR	0	0.002	-0.016	23.842	-0.181	-0.181	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.022	-0.031	26.355	0.108	0.108	0.000	0.000	0.000	0.000
143	A	151	SER	0	-0.013	-0.013	28.541	-0.410	-0.410	0.000	0.000	0.000	0.000
144	A	152	GLU	-1	-0.914	-0.954	28.288	9.812	9.812	0.000	0.000	0.000	0.000
145	A	153	ILE	0	-0.044	0.007	26.893	-0.289	-0.289	0.000	0.000	0.000	0.000
146	A	154	GLU	-1	-0.887	-0.957	31.421	8.770	8.770	0.000	0.000	0.000	0.000
147	A	155	ILE	0	-0.008	-0.003	34.096	-0.325	-0.325	0.000	0.000	0.000	0.000
148	A	156	GLN	0	-0.066	-0.057	31.307	-0.259	-0.259	0.000	0.000	0.000	0.000
149	A	157	MET	0	-0.036	-0.017	32.297	-0.218	-0.218	0.000	0.000	0.000	0.000
150	A	158	ILE	0	0.007	0.008	36.977	-0.235	-0.235	0.000	0.000	0.000	0.000
151	A	159	ASN	0	0.026	0.010	38.988	-0.281	-0.281	0.000	0.000	0.000	0.000
152	A	160	LEU	0	-0.019	-0.003	37.562	-0.185	-0.185	0.000	0.000	0.000	0.000
153	A	161	LEU	0	-0.006	-0.006	39.889	-0.177	-0.177	0.000	0.000	0.000	0.000
154	A	162	GLU	-1	-0.959	-0.975	42.760	6.546	6.546	0.000	0.000	0.000	0.000
155	A	163	LEU	0	-0.027	-0.016	42.556	-0.198	-0.198	0.000	0.000	0.000	0.000
156	A	164	TYR	0	0.069	0.041	40.466	-0.068	-0.068	0.000	0.000	0.000	0.000
157	A	165	GLU	-1	-0.761	-0.825	45.847	5.780	5.780	0.000	0.000	0.000	0.000
158	A	166	VAL	0	-0.027	-0.010	48.792	-0.186	-0.186	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.918	-0.956	46.458	6.431	6.431	0.000	0.000	0.000	0.000
160	A	168	THR	0	-0.010	-0.028	48.510	-0.133	-0.133	0.000	0.000	0.000	0.000
161	A	169	ARG	1	0.801	0.880	51.043	-5.870	-5.870	0.000	0.000	0.000	0.000
162	A	170	ALA	0	0.004	0.002	53.438	-0.149	-0.149	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.000	0.000	50.574	-0.133	-0.133	0.000	0.000	0.000	0.000
164	A	172	ARG	1	0.832	0.888	51.399	-5.933	-5.933	0.000	0.000	0.000	0.000
165	A	173	ARG	1	0.811	0.897	56.867	-5.178	-5.178	0.000	0.000	0.000	0.000
166	A	174	GLN	0	0.057	0.023	55.791	-0.120	-0.120	0.000	0.000	0.000	0.000
167	A	175	LEU	0	0.002	0.012	57.260	-0.053	-0.053	0.000	0.000	0.000	0.000
168	A	176	ALA	0	0.006	0.016	59.807	-0.088	-0.088	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.870	-0.931	61.836	4.935	4.935	0.000	0.000	0.000	0.000
170	A	178	ARG	1	0.827	0.916	58.231	-5.263	-5.263	0.000	0.000	0.000	0.000
171	A	179	SER	0	-0.052	-0.016	62.843	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLU)