FMO DATABASE

FMODB ID: LZM39

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1710533.866501
FMO2-HF: Nuclear repulsion	1640656.968431
FMO2-HF: Total energy	-69876.89807
FMO2-MP2: Total energy	-70080.296077

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.
81.649	78.757	34.963	-16.343	-15.73	0.131

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 : -0.891 / q_NPA : -0.932

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	-0.878	-0.955	3.820	39.446	41.307	-0.022	-0.912	-0.928	0.004
4	A	12	LEU	0	-0.058	-0.031	6.580	-2.059	-2.059	0.000	0.000	0.000	0.000
5	A	13	ASP	-1	-0.890	-0.935	8.629	18.847	18.847	0.000	0.000	0.000	0.000
6	A	14	VAL	0	0.004	-0.031	11.590	-0.880	-0.880	0.000	0.000	0.000	0.000
7	A	15	GLU	-1	-0.896	-0.951	13.758	15.400	15.400	0.000	0.000	0.000	0.000
8	A	16	ALA	0	-0.003	0.009	15.209	-1.073	-1.073	0.000	0.000	0.000	0.000
9	A	17	LEU	0	0.003	-0.004	12.292	-0.730	-0.730	0.000	0.000	0.000	0.000
10	A	18	VAL	0	-0.013	-0.005	15.629	-0.847	-0.847	0.000	0.000	0.000	0.000
11	A	19	VAL	0	-0.004	0.009	18.808	-0.831	-0.831	0.000	0.000	0.000	0.000
12	A	20	ILE	0	0.028	0.027	15.931	-0.558	-0.558	0.000	0.000	0.000	0.000
13	A	21	LEU	0	-0.053	-0.037	17.012	-0.590	-0.590	0.000	0.000	0.000	0.000
14	A	22	ARG	1	0.809	0.888	20.433	-14.620	-14.620	0.000	0.000	0.000	0.000
15	A	23	ASP	-1	-0.868	-0.924	23.074	11.647	11.647	0.000	0.000	0.000	0.000
16	A	24	ARG	1	0.668	0.806	20.715	-13.973	-13.973	0.000	0.000	0.000	0.000
17	A	25	ASN	0	-0.090	-0.051	24.525	-0.303	-0.303	0.000	0.000	0.000	0.000
18	A	26	ILE	0	0.001	0.013	20.869	-0.140	-0.140	0.000	0.000	0.000	0.000
19	A	27	PRO	0	-0.012	-0.009	23.188	0.348	0.348	0.000	0.000	0.000	0.000
20	A	28	ARG	1	0.841	0.910	18.107	-16.052	-16.052	0.000	0.000	0.000	0.000
21	A	29	ASN	0	0.025	0.009	19.175	0.010	0.010	0.000	0.000	0.000	0.000
22	A	30	PRO	0	0.031	0.033	14.057	-0.093	-0.093	0.000	0.000	0.000	0.000
23	A	31	LEU	0	-0.009	-0.013	14.650	0.076	0.076	0.000	0.000	0.000	0.000
24	A	32	HIS	0	0.088	0.035	7.529	1.067	1.067	0.000	0.000	0.000	0.000
25	A	33	GLY	0	-0.023	-0.005	9.634	-1.797	-1.797	0.000	0.000	0.000	0.000
26	A	34	GLU	-1	-0.832	-0.895	10.616	17.407	17.407	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.030	-0.024	10.617	1.877	1.877	0.000	0.000	0.000	0.000
28	A	36	ILE	0	-0.028	-0.015	11.753	-1.770	-1.770	0.000	0.000	0.000	0.000
29	A	37	GLY	0	0.009	-0.006	12.739	0.841	0.841	0.000	0.000	0.000	0.000
30	A	38	LEU	0	-0.014	-0.010	11.357	-0.909	-0.909	0.000	0.000	0.000	0.000
31	A	39	ARG	1	0.857	0.904	15.516	-12.234	-12.234	0.000	0.000	0.000	0.000
32	A	40	LEU	0	0.022	0.011	14.069	-0.202	-0.202	0.000	0.000	0.000	0.000
33	A	41	THR	0	-0.047	-0.061	18.554	-0.236	-0.236	0.000	0.000	0.000	0.000
34	A	42	GLU	-1	-0.888	-0.926	21.002	11.142	11.142	0.000	0.000	0.000	0.000
35	A	43	GLY	0	0.056	0.009	19.302	0.711	0.711	0.000	0.000	0.000	0.000
36	A	44	TRP	0	-0.066	-0.033	15.621	-1.384	-1.384	0.000	0.000	0.000	0.000
37	A	45	TRP	0	0.021	0.011	16.423	-0.289	-0.289	0.000	0.000	0.000	0.000
38	A	46	GLY	0	0.014	0.000	21.986	-0.559	-0.559	0.000	0.000	0.000	0.000
39	A	47	GLN	0	-0.041	-0.032	23.671	0.334	0.334	0.000	0.000	0.000	0.000
40	A	48	ILE	0	-0.012	-0.004	23.592	-0.434	-0.434	0.000	0.000	0.000	0.000
41	A	49	GLU	-1	-0.819	-0.896	22.219	12.009	12.009	0.000	0.000	0.000	0.000
42	A	50	ARG	1	0.730	0.863	18.158	-12.588	-12.588	0.000	0.000	0.000	0.000
43	A	51	PHE	0	-0.010	-0.021	16.985	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	52	GLN	0	0.059	0.022	10.516	0.379	0.379	0.000	0.000	0.000	0.000
45	A	53	MET	0	-0.038	0.002	11.414	-1.140	-1.140	0.000	0.000	0.000	0.000
46	A	54	VAL	0	0.014	0.019	7.537	1.853	1.853	0.000	0.000	0.000	0.000
47	A	55	ARG	1	0.820	0.895	6.418	-38.555	-38.555	0.000	0.000	0.000	0.000
48	A	56	LEU	0	-0.006	0.006	6.182	4.482	4.482	0.000	0.000	0.000	0.000
49	A	57	ILE	0	0.003	0.011	2.616	-5.256	-3.747	1.768	-1.090	-2.188	0.010
50	A	58	LEU	0	-0.002	-0.018	6.420	-0.105	-0.105	0.000	0.000	0.000	0.000
51	A	59	GLN	0	-0.028	-0.014	8.346	-3.228	-3.228	0.000	0.000	0.000	0.000
52	A	60	ASN	0	-0.016	-0.021	7.753	4.065	4.065	0.000	0.000	0.000	0.000
53	A	61	ASP	-1	-0.907	-0.947	8.731	35.185	35.185	0.000	0.000	0.000	0.000
54	A	62	ASP	-1	-0.922	-0.942	10.898	21.055	21.055	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.151	-0.089	12.501	-2.735	-2.735	0.000	0.000	0.000	0.000
56	A	64	GLU	-1	-0.892	-0.941	13.035	16.964	16.964	0.000	0.000	0.000	0.000
57	A	65	PRO	0	-0.038	-0.029	11.812	2.665	2.665	0.000	0.000	0.000	0.000
58	A	66	LEU	0	-0.031	-0.002	5.957	-0.209	-0.209	0.000	0.000	0.000	0.000
59	A	67	GLN	0	-0.015	-0.016	10.312	-0.875	-0.875	0.000	0.000	0.000	0.000
60	A	68	ARG	1	0.885	0.943	8.996	-28.816	-28.816	0.000	0.000	0.000	0.000
61	A	69	PRO	0	0.001	0.009	7.568	4.811	4.811	0.000	0.000	0.000	0.000
62	A	70	ARG	1	0.887	0.927	1.723	-124.966	-133.589	29.662	-11.806	-9.232	0.137
63	A	71	TYR	0	-0.062	-0.047	3.983	-4.164	-3.670	0.000	-0.084	-0.410	0.000
64	A	72	GLU	-1	-0.806	-0.889	2.276	50.626	52.327	3.538	-2.458	-2.782	-0.020
65	A	73	VAL	0	0.051	0.025	3.539	-5.818	-5.652	0.017	0.007	-0.190	0.000
66	A	74	ILE	0	-0.049	-0.030	6.424	0.729	0.729	0.000	0.000	0.000	0.000
67	A	75	GLN	0	-0.001	-0.006	8.789	-3.102	-3.102	0.000	0.000	0.000	0.000
68	A	76	ARG	1	0.881	0.934	11.693	-18.540	-18.540	0.000	0.000	0.000	0.000
69	A	77	ALA	0	0.066	0.042	14.456	0.545	0.545	0.000	0.000	0.000	0.000
70	A	78	VAL	0	0.001	0.004	15.501	-0.127	-0.127	0.000	0.000	0.000	0.000
71	A	79	ASN	0	-0.033	-0.021	17.727	-1.097	-1.097	0.000	0.000	0.000	0.000
72	A	80	PRO	0	0.068	0.031	21.281	0.204	0.204	0.000	0.000	0.000	0.000
73	A	81	HIS	0	0.000	-0.004	22.480	-0.317	-0.317	0.000	0.000	0.000	0.000
74	A	82	THR	0	-0.042	-0.015	17.281	0.409	0.409	0.000	0.000	0.000	0.000
75	A	83	MET	0	-0.002	-0.010	19.882	-0.200	-0.200	0.000	0.000	0.000	0.000
76	A	84	PHE	0	-0.014	-0.018	15.972	-0.387	-0.387	0.000	0.000	0.000	0.000
77	A	85	MET	0	-0.014	0.008	17.177	0.630	0.630	0.000	0.000	0.000	0.000
78	A	86	ILE	0	0.017	0.018	15.366	-0.547	-0.547	0.000	0.000	0.000	0.000
79	A	87	SER	0	-0.013	0.005	17.985	0.122	0.122	0.000	0.000	0.000	0.000
80	A	88	GLY	0	0.046	0.016	19.857	-0.256	-0.256	0.000	0.000	0.000	0.000
81	A	89	PRO	0	0.017	0.042	19.304	0.440	0.440	0.000	0.000	0.000	0.000
82	A	90	LEU	0	-0.001	-0.005	14.203	0.361	0.361	0.000	0.000	0.000	0.000
83	A	91	ALA	0	-0.007	-0.002	16.215	0.627	0.627	0.000	0.000	0.000	0.000
84	A	92	GLU	-1	-0.798	-0.878	17.697	13.724	13.724	0.000	0.000	0.000	0.000
85	A	93	LEU	0	0.022	-0.001	14.067	0.517	0.517	0.000	0.000	0.000	0.000
86	A	94	GLN	0	-0.056	-0.030	12.511	0.307	0.307	0.000	0.000	0.000	0.000
87	A	95	LEU	0	-0.044	-0.005	13.272	0.457	0.457	0.000	0.000	0.000	0.000
88	A	96	ALA	0	-0.021	0.001	12.657	0.365	0.365	0.000	0.000	0.000	0.000
89	A	97	PHE	0	-0.020	-0.023	8.252	1.656	1.656	0.000	0.000	0.000	0.000
90	A	98	GLN	0	0.043	0.023	8.771	-1.947	-1.947	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.907	-0.950	8.012	25.728	25.728	0.000	0.000	0.000	0.000
92	A	100	LEU	0	-0.054	-0.007	9.037	0.157	0.157	0.000	0.000	0.000	0.000
93	A	101	ASP	-1	-0.749	-0.863	9.995	16.294	16.294	0.000	0.000	0.000	0.000
94	A	102	LEU	0	-0.089	-0.047	11.530	0.658	0.658	0.000	0.000	0.000	0.000
95	A	103	PRO	0	-0.029	0.003	11.724	0.741	0.741	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.811	-0.908	11.073	20.955	20.955	0.000	0.000	0.000	0.000
97	A	105	GLY	0	0.005	-0.004	14.439	-0.407	-0.407	0.000	0.000	0.000	0.000
98	A	106	PRO	0	0.027	-0.001	18.185	0.206	0.206	0.000	0.000	0.000	0.000
99	A	107	LEU	0	0.036	0.026	13.572	-0.345	-0.345	0.000	0.000	0.000	0.000
100	A	108	ARG	1	0.803	0.906	15.896	-15.315	-15.315	0.000	0.000	0.000	0.000
101	A	109	PHE	0	0.001	-0.017	17.666	-0.329	-0.329	0.000	0.000	0.000	0.000
102	A	110	GLY	0	-0.032	-0.006	18.914	-0.423	-0.423	0.000	0.000	0.000	0.000
103	A	111	PRO	0	-0.015	-0.011	19.842	-0.117	-0.117	0.000	0.000	0.000	0.000
104	A	112	LEU	0	-0.026	-0.009	23.141	-0.366	-0.366	0.000	0.000	0.000	0.000
105	A	113	ALA	0	-0.056	-0.020	20.112	-0.223	-0.223	0.000	0.000	0.000	0.000
106	A	114	ASN	0	-0.045	-0.034	21.688	0.087	0.087	0.000	0.000	0.000	0.000
107	A	115	GLY	0	0.082	0.042	24.672	-0.331	-0.331	0.000	0.000	0.000	0.000
108	A	116	HIS	0	-0.045	-0.008	27.464	-0.404	-0.404	0.000	0.000	0.000	0.000
109	A	117	TYR	0	0.003	0.001	29.275	0.040	0.040	0.000	0.000	0.000	0.000
110	A	118	VAL	0	-0.001	-0.012	31.418	-0.313	-0.313	0.000	0.000	0.000	0.000
111	A	119	GLN	0	0.015	-0.009	33.540	0.052	0.052	0.000	0.000	0.000	0.000
112	A	120	GLY	0	-0.027	-0.015	36.182	-0.052	-0.052	0.000	0.000	0.000	0.000
113	A	121	ASP	-1	-0.812	-0.880	29.663	10.171	10.171	0.000	0.000	0.000	0.000
114	A	122	PRO	0	-0.020	-0.015	29.430	0.006	0.006	0.000	0.000	0.000	0.000
115	A	123	TYR	0	0.033	0.005	23.673	0.196	0.196	0.000	0.000	0.000	0.000
116	A	124	SER	0	0.021	-0.010	27.727	0.117	0.117	0.000	0.000	0.000	0.000
117	A	125	SER	0	-0.044	-0.015	30.014	-0.193	-0.193	0.000	0.000	0.000	0.000
118	A	126	SER	0	-0.043	-0.010	27.079	-0.328	-0.328	0.000	0.000	0.000	0.000
119	A	127	TYR	0	0.037	0.032	25.716	0.264	0.264	0.000	0.000	0.000	0.000
120	A	128	ARG	1	0.830	0.896	26.324	-9.987	-9.987	0.000	0.000	0.000	0.000
121	A	129	PRO	0	0.039	0.034	25.820	0.425	0.425	0.000	0.000	0.000	0.000
122	A	130	VAL	0	-0.004	0.001	22.393	0.139	0.139	0.000	0.000	0.000	0.000
123	A	131	THR	0	-0.030	-0.014	24.335	-0.420	-0.420	0.000	0.000	0.000	0.000
124	A	132	MET	0	0.008	-0.016	24.985	0.134	0.134	0.000	0.000	0.000	0.000
125	A	133	ALA	0	-0.005	-0.004	23.147	0.096	0.096	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.715	-0.849	20.296	13.313	13.313	0.000	0.000	0.000	0.000
127	A	135	THR	0	0.018	0.006	20.799	0.274	0.274	0.000	0.000	0.000	0.000
128	A	136	ALA	0	-0.075	-0.038	23.281	-0.037	-0.037	0.000	0.000	0.000	0.000
129	A	137	GLN	0	-0.023	-0.010	17.869	0.283	0.283	0.000	0.000	0.000	0.000
130	A	138	MET	0	-0.052	0.018	18.056	0.348	0.348	0.000	0.000	0.000	0.000
131	A	139	THR	0	-0.023	-0.017	17.010	-0.673	-0.673	0.000	0.000	0.000	0.000
132	A	140	ARG	1	0.775	0.844	19.887	-11.294	-11.294	0.000	0.000	0.000	0.000
133	A	141	ASP	-1	-0.827	-0.923	19.856	12.344	12.344	0.000	0.000	0.000	0.000
134	A	142	GLU	-1	-0.765	-0.871	16.490	15.644	15.644	0.000	0.000	0.000	0.000
135	A	143	LEU	0	-0.027	-0.013	19.990	-0.335	-0.335	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.845	-0.895	23.408	10.295	10.295	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.853	-0.919	20.332	12.885	12.885	0.000	0.000	0.000	0.000
138	A	146	VAL	0	-0.034	-0.016	21.081	-0.245	-0.245	0.000	0.000	0.000	0.000
139	A	147	LEU	0	-0.016	-0.001	23.646	-0.353	-0.353	0.000	0.000	0.000	0.000
140	A	148	ASN	0	-0.011	-0.005	26.152	-0.687	-0.687	0.000	0.000	0.000	0.000
141	A	149	THR	0	0.009	-0.001	24.154	-0.203	-0.203	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.017	-0.020	26.361	0.047	0.047	0.000	0.000	0.000	0.000
143	A	151	SER	0	0.018	-0.001	28.620	-0.408	-0.408	0.000	0.000	0.000	0.000
144	A	152	GLU	-1	-0.944	-0.965	28.610	9.778	9.778	0.000	0.000	0.000	0.000
145	A	153	ILE	0	-0.046	-0.007	27.066	-0.274	-0.274	0.000	0.000	0.000	0.000
146	A	154	GLU	-1	-0.926	-0.977	31.522	8.655	8.655	0.000	0.000	0.000	0.000
147	A	155	ILE	0	-0.001	0.012	34.429	-0.326	-0.326	0.000	0.000	0.000	0.000
148	A	156	GLN	0	-0.044	-0.039	31.601	-0.238	-0.238	0.000	0.000	0.000	0.000
149	A	157	MET	0	-0.039	-0.013	32.117	-0.215	-0.215	0.000	0.000	0.000	0.000
150	A	158	ILE	0	0.003	0.000	36.946	-0.240	-0.240	0.000	0.000	0.000	0.000
151	A	159	ASN	0	0.015	0.005	39.175	-0.313	-0.313	0.000	0.000	0.000	0.000
152	A	160	LEU	0	-0.023	-0.010	37.631	-0.186	-0.186	0.000	0.000	0.000	0.000
153	A	161	LEU	0	-0.014	-0.009	40.099	-0.186	-0.186	0.000	0.000	0.000	0.000
154	A	162	GLU	-1	-0.949	-0.968	42.773	6.578	6.578	0.000	0.000	0.000	0.000
155	A	163	LEU	0	-0.036	-0.022	42.584	-0.202	-0.202	0.000	0.000	0.000	0.000
156	A	164	TYR	0	0.068	0.040	40.575	-0.066	-0.066	0.000	0.000	0.000	0.000
157	A	165	GLU	-1	-0.783	-0.852	45.931	5.787	5.787	0.000	0.000	0.000	0.000
158	A	166	VAL	0	-0.020	-0.005	48.820	-0.186	-0.186	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.924	-0.960	46.736	6.391	6.391	0.000	0.000	0.000	0.000
160	A	168	THR	0	-0.011	-0.037	48.602	-0.120	-0.120	0.000	0.000	0.000	0.000
161	A	169	ARG	1	0.796	0.890	51.134	-5.864	-5.864	0.000	0.000	0.000	0.000
162	A	170	ALA	0	-0.004	-0.006	53.607	-0.143	-0.143	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.011	0.006	50.539	-0.138	-0.138	0.000	0.000	0.000	0.000
164	A	172	ARG	1	0.875	0.932	51.608	-5.928	-5.928	0.000	0.000	0.000	0.000
165	A	173	ARG	1	0.833	0.900	56.898	-5.182	-5.182	0.000	0.000	0.000	0.000
166	A	174	GLN	0	0.026	0.007	56.120	-0.102	-0.102	0.000	0.000	0.000	0.000
167	A	175	LEU	0	-0.007	0.000	57.007	-0.070	-0.070	0.000	0.000	0.000	0.000
168	A	176	ALA	0	-0.007	0.009	59.885	-0.076	-0.076	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.868	-0.921	62.282	4.927	4.927	0.000	0.000	0.000	0.000
170	A	178	ARG	1	0.850	0.929	58.081	-5.296	-5.296	0.000	0.000	0.000	0.000
171	A	179	SER	0	-0.058	-0.015	62.638	-0.028	-0.028	0.000	0.000	0.000	0.000

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