FMO DATABASE

FMODB ID: 948N2

Calculation Name: 5N9J-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5N9J

Chain ID: G

ChEMBL ID:

UniProt ID: P87310

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	169
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1017719.949472
FMO2-HF: Nuclear repulsion	948471.285575
FMO2-HF: Total energy	-69248.663897
FMO2-MP2: Total energy	-69447.703534

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(G:2:GLU)

Summations of interaction energy for fragment #1(G:2: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.
-132.261	-133.473	22.19	-10.305	-10.672	0.112

Interaction energy analysis for fragmet #1(G:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.815 / q_NPA : -0.904

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	G	4	GLN	0	-0.014	-0.013	3.876	-5.304	-4.007	-0.004	-0.513	-0.779	0.002
4	G	5	ARG	1	0.905	0.946	1.759	-122.762	-125.948	21.389	-9.399	-8.805	0.111
5	G	6	ALA	0	-0.001	0.007	4.056	-4.492	-4.144	0.000	-0.124	-0.224	0.000
6	G	7	ILE	0	0.029	0.013	5.457	-3.832	-3.832	0.000	0.000	0.000	0.000
7	G	8	ASP	-1	-0.792	-0.900	8.007	28.054	28.054	0.000	0.000	0.000	0.000
8	G	9	SER	0	-0.080	-0.048	8.030	-2.370	-2.370	0.000	0.000	0.000	0.000
9	G	10	ILE	0	-0.036	-0.024	9.939	-1.887	-1.887	0.000	0.000	0.000	0.000
10	G	11	GLU	-1	-0.841	-0.909	12.158	16.172	16.172	0.000	0.000	0.000	0.000
11	G	12	GLU	-1	-0.903	-0.942	12.983	18.056	18.056	0.000	0.000	0.000	0.000
12	G	13	CYS	0	-0.041	-0.013	14.001	-0.741	-0.741	0.000	0.000	0.000	0.000
13	G	14	LEU	0	0.033	0.027	15.794	-1.345	-1.345	0.000	0.000	0.000	0.000
14	G	15	ASN	0	-0.058	-0.046	17.609	-1.642	-1.642	0.000	0.000	0.000	0.000
15	G	16	LYS	1	0.837	0.903	17.796	-18.056	-18.056	0.000	0.000	0.000	0.000
16	G	17	GLN	0	-0.041	-0.030	19.808	-1.336	-1.336	0.000	0.000	0.000	0.000
17	G	18	LEU	0	0.006	0.015	21.833	-0.722	-0.722	0.000	0.000	0.000	0.000
18	G	19	ARG	1	0.856	0.912	23.370	-11.946	-11.946	0.000	0.000	0.000	0.000
19	G	20	LEU	0	0.011	-0.010	23.256	-0.525	-0.525	0.000	0.000	0.000	0.000
20	G	21	SER	0	-0.047	-0.029	25.914	-0.494	-0.494	0.000	0.000	0.000	0.000
21	G	22	SER	0	-0.072	-0.037	27.770	-0.467	-0.467	0.000	0.000	0.000	0.000
22	G	23	GLU	-1	-0.890	-0.896	28.403	10.532	10.532	0.000	0.000	0.000	0.000
23	G	24	LYS	1	0.838	0.893	30.335	-10.136	-10.136	0.000	0.000	0.000	0.000
24	G	25	VAL	0	0.010	0.019	30.136	0.358	0.358	0.000	0.000	0.000	0.000
25	G	26	ASP	-1	-0.808	-0.909	28.912	9.884	9.884	0.000	0.000	0.000	0.000
26	G	27	GLN	0	-0.002	0.000	27.672	0.229	0.229	0.000	0.000	0.000	0.000
27	G	28	TYR	0	0.017	0.009	23.305	0.235	0.235	0.000	0.000	0.000	0.000
28	G	29	VAL	0	0.068	0.021	23.349	0.487	0.487	0.000	0.000	0.000	0.000
29	G	30	LEU	0	0.010	0.016	22.614	0.649	0.649	0.000	0.000	0.000	0.000
30	G	31	ILE	0	0.002	-0.011	22.448	0.500	0.500	0.000	0.000	0.000	0.000
31	G	32	GLU	-1	-0.834	-0.899	19.076	16.729	16.729	0.000	0.000	0.000	0.000
32	G	33	ASN	0	0.022	0.012	17.708	1.825	1.825	0.000	0.000	0.000	0.000
33	G	34	TRP	0	0.046	0.030	17.311	1.244	1.244	0.000	0.000	0.000	0.000
34	G	35	THR	0	-0.009	-0.008	17.628	0.390	0.390	0.000	0.000	0.000	0.000
35	G	36	SER	0	-0.085	-0.043	14.396	1.249	1.249	0.000	0.000	0.000	0.000
36	G	37	LEU	0	0.014	0.018	13.017	1.767	1.767	0.000	0.000	0.000	0.000
37	G	38	VAL	0	0.025	0.002	13.260	0.974	0.974	0.000	0.000	0.000	0.000
38	G	39	GLY	0	-0.014	-0.004	12.907	0.412	0.412	0.000	0.000	0.000	0.000
39	G	40	HIS	1	0.884	0.929	9.007	-24.554	-24.554	0.000	0.000	0.000	0.000
40	G	41	LEU	0	0.073	0.042	8.927	1.886	1.886	0.000	0.000	0.000	0.000
41	G	42	LYS	1	0.964	0.990	11.286	-17.837	-17.837	0.000	0.000	0.000	0.000
42	G	43	THR	0	-0.035	-0.017	6.505	0.172	0.172	0.000	0.000	0.000	0.000
43	G	44	LEU	0	0.008	0.012	6.912	1.319	1.319	0.000	0.000	0.000	0.000
44	G	45	HIS	0	0.022	0.005	7.947	-0.646	-0.646	0.000	0.000	0.000	0.000
45	G	46	SER	0	-0.046	-0.044	8.976	-1.137	-1.137	0.000	0.000	0.000	0.000
46	G	47	LEU	0	-0.011	0.011	2.415	-0.967	-0.638	0.805	-0.269	-0.864	-0.001
47	G	48	ILE	0	0.016	-0.005	6.882	-0.634	-0.634	0.000	0.000	0.000	0.000
48	G	49	SER	0	-0.016	0.018	9.372	-1.457	-1.457	0.000	0.000	0.000	0.000
49	G	50	ASN	0	-0.019	-0.013	8.783	-0.154	-0.154	0.000	0.000	0.000	0.000
50	G	51	TYR	0	0.034	0.015	8.104	-1.410	-1.410	0.000	0.000	0.000	0.000
51	G	52	THR	0	-0.031	-0.035	10.104	-1.266	-1.266	0.000	0.000	0.000	0.000
52	G	53	ASN	0	0.038	0.029	13.607	-1.396	-1.396	0.000	0.000	0.000	0.000
53	G	54	GLY	0	0.007	0.000	13.066	-0.693	-0.693	0.000	0.000	0.000	0.000
54	G	55	ARG	1	0.918	0.954	13.419	-17.346	-17.346	0.000	0.000	0.000	0.000
55	G	56	GLU	-1	-0.939	-0.967	15.122	12.885	12.885	0.000	0.000	0.000	0.000
56	G	57	LEU	0	0.027	0.023	17.307	-0.633	-0.633	0.000	0.000	0.000	0.000
57	G	58	GLN	0	-0.011	-0.015	16.350	-0.146	-0.146	0.000	0.000	0.000	0.000
58	G	59	ASN	0	-0.040	-0.022	18.358	-0.653	-0.653	0.000	0.000	0.000	0.000
59	G	60	GLU	-1	-0.835	-0.912	20.964	10.321	10.321	0.000	0.000	0.000	0.000
60	G	61	ILE	0	-0.017	-0.008	19.396	-0.410	-0.410	0.000	0.000	0.000	0.000
61	G	62	SER	0	-0.099	-0.060	22.540	-0.470	-0.470	0.000	0.000	0.000	0.000
62	G	63	SER	0	-0.033	-0.006	24.246	-0.546	-0.546	0.000	0.000	0.000	0.000
63	G	64	LEU	0	0.029	0.001	25.872	-0.381	-0.381	0.000	0.000	0.000	0.000
64	G	65	LEU	0	-0.008	0.005	24.935	-0.295	-0.295	0.000	0.000	0.000	0.000
65	G	66	LYS	1	0.904	0.943	27.752	-10.309	-10.309	0.000	0.000	0.000	0.000
66	G	67	GLN	0	0.019	0.014	30.438	-0.404	-0.404	0.000	0.000	0.000	0.000
67	G	68	ASP	-1	-0.928	-0.961	30.629	9.098	9.098	0.000	0.000	0.000	0.000
68	G	69	LYS	1	0.961	0.970	28.970	-10.056	-10.056	0.000	0.000	0.000	0.000
69	G	70	GLU	-1	-0.878	-0.907	33.665	7.473	7.473	0.000	0.000	0.000	0.000
70	G	71	LEU	0	-0.010	-0.013	35.548	-0.241	-0.241	0.000	0.000	0.000	0.000
71	G	72	ASP	-1	-0.933	-0.964	35.695	7.923	7.923	0.000	0.000	0.000	0.000
72	G	73	LEU	0	-0.006	-0.023	36.815	-0.209	-0.209	0.000	0.000	0.000	0.000
73	G	74	GLN	0	-0.061	-0.032	39.674	-0.280	-0.280	0.000	0.000	0.000	0.000
74	G	75	ILE	0	-0.016	-0.005	40.186	-0.222	-0.222	0.000	0.000	0.000	0.000
75	G	76	GLN	0	-0.029	-0.016	39.325	-0.330	-0.330	0.000	0.000	0.000	0.000
76	G	77	ASP	-1	-0.812	-0.905	43.278	6.612	6.612	0.000	0.000	0.000	0.000
77	G	78	CYS	0	-0.055	-0.009	45.438	-0.158	-0.158	0.000	0.000	0.000	0.000
78	G	79	MET	0	0.015	0.005	46.436	-0.186	-0.186	0.000	0.000	0.000	0.000
79	G	80	ARG	1	0.826	0.903	44.982	-6.755	-6.755	0.000	0.000	0.000	0.000
80	G	81	GLU	-1	-0.916	-0.946	48.945	5.861	5.861	0.000	0.000	0.000	0.000
81	G	82	MET	0	-0.018	-0.010	51.438	-0.123	-0.123	0.000	0.000	0.000	0.000
82	G	83	THR	0	-0.066	-0.043	50.631	-0.113	-0.113	0.000	0.000	0.000	0.000
83	G	84	SER	0	-0.052	-0.027	52.449	-0.045	-0.045	0.000	0.000	0.000	0.000
84	G	85	ILE	0	-0.059	-0.026	54.967	-0.124	-0.124	0.000	0.000	0.000	0.000
85	G	86	TYR	0	-0.079	-0.037	56.588	-0.161	-0.161	0.000	0.000	0.000	0.000
86	G	87	ASP	-1	-0.820	-0.906	57.253	5.297	5.297	0.000	0.000	0.000	0.000
87	G	88	THR	0	-0.004	0.003	55.800	-0.092	-0.092	0.000	0.000	0.000	0.000
88	G	89	HIS	0	-0.134	-0.069	59.030	-0.076	-0.076	0.000	0.000	0.000	0.000
89	G	90	LEU	0	0.024	0.018	59.919	-0.004	-0.004	0.000	0.000	0.000	0.000
90	G	91	PRO	0	-0.009	0.001	63.126	-0.083	-0.083	0.000	0.000	0.000	0.000
91	G	92	LYS	1	0.973	0.974	66.525	-4.437	-4.437	0.000	0.000	0.000	0.000
92	G	93	THR	0	0.062	0.029	68.339	-0.020	-0.020	0.000	0.000	0.000	0.000
93	G	94	VAL	0	0.012	0.002	70.623	-0.073	-0.073	0.000	0.000	0.000	0.000
94	G	95	SER	0	0.016	0.007	73.509	-0.039	-0.039	0.000	0.000	0.000	0.000
95	G	96	GLY	0	0.041	0.015	76.197	-0.032	-0.032	0.000	0.000	0.000	0.000
96	G	97	ARG	1	1.006	0.986	79.166	-3.779	-3.779	0.000	0.000	0.000	0.000
97	G	98	LYS	1	0.859	0.963	74.793	-4.278	-4.278	0.000	0.000	0.000	0.000
98	G	99	ARG	1	0.913	0.936	77.046	-4.019	-4.019	0.000	0.000	0.000	0.000
99	G	100	GLN	0	0.030	0.024	82.668	-0.043	-0.043	0.000	0.000	0.000	0.000
100	G	101	LYS	1	0.970	0.988	85.895	-3.592	-3.592	0.000	0.000	0.000	0.000
101	G	102	VAL	0	0.036	0.016	87.572	-0.015	-0.015	0.000	0.000	0.000	0.000
102	G	103	ASN	0	0.015	0.020	90.391	-0.012	-0.012	0.000	0.000	0.000	0.000
103	G	104	ALA	0	0.087	0.016	92.791	0.011	0.011	0.000	0.000	0.000	0.000
104	G	105	GLU	-1	-0.897	-0.931	93.785	3.187	3.187	0.000	0.000	0.000	0.000
105	G	106	THR	0	0.016	-0.007	93.762	-0.009	-0.009	0.000	0.000	0.000	0.000
106	G	107	LEU	0	-0.043	-0.007	88.468	0.015	0.015	0.000	0.000	0.000	0.000
107	G	108	LEU	0	0.042	0.013	92.610	0.018	0.018	0.000	0.000	0.000	0.000
108	G	109	ASP	-1	-0.820	-0.890	94.436	3.211	3.211	0.000	0.000	0.000	0.000
109	G	110	TYR	0	-0.011	-0.005	89.468	-0.018	-0.018	0.000	0.000	0.000	0.000
110	G	111	GLY	0	0.029	0.014	91.275	0.015	0.015	0.000	0.000	0.000	0.000
111	G	112	ARG	1	0.874	0.913	92.211	-3.210	-3.210	0.000	0.000	0.000	0.000
112	G	113	LYS	1	0.844	0.922	95.045	-3.258	-3.258	0.000	0.000	0.000	0.000
113	G	114	LEU	0	0.018	0.013	87.820	-0.001	-0.001	0.000	0.000	0.000	0.000
114	G	115	SER	0	-0.004	-0.011	91.031	0.028	0.028	0.000	0.000	0.000	0.000
115	G	116	LYS	1	0.918	0.972	92.098	-3.241	-3.241	0.000	0.000	0.000	0.000
116	G	117	PHE	0	-0.026	-0.025	91.919	-0.013	-0.013	0.000	0.000	0.000	0.000
117	G	118	SER	0	-0.026	-0.004	86.521	0.041	0.041	0.000	0.000	0.000	0.000
118	G	119	SER	0	0.007	0.011	87.411	0.048	0.048	0.000	0.000	0.000	0.000
119	G	120	ALA	0	-0.016	0.002	88.127	-0.056	-0.056	0.000	0.000	0.000	0.000
120	G	139	PRO	0	0.032	0.022	86.242	-0.001	-0.001	0.000	0.000	0.000	0.000
121	G	140	TRP	0	-0.030	-0.028	84.315	0.043	0.043	0.000	0.000	0.000	0.000
122	G	141	PRO	0	-0.036	-0.016	89.474	-0.027	-0.027	0.000	0.000	0.000	0.000
123	G	142	SER	0	0.052	0.008	92.604	0.009	0.009	0.000	0.000	0.000	0.000
124	G	143	GLU	-1	-0.837	-0.914	93.810	3.377	3.377	0.000	0.000	0.000	0.000
125	G	144	ASP	-1	-0.746	-0.877	95.309	3.148	3.148	0.000	0.000	0.000	0.000
126	G	145	GLN	0	-0.060	-0.038	97.496	-0.064	-0.064	0.000	0.000	0.000	0.000
127	G	146	MET	0	-0.046	-0.023	91.827	-0.009	-0.009	0.000	0.000	0.000	0.000
128	G	147	ARG	1	0.878	0.944	97.307	-3.118	-3.118	0.000	0.000	0.000	0.000
129	G	148	LYS	1	0.836	0.903	100.275	-3.165	-3.165	0.000	0.000	0.000	0.000
130	G	149	THR	0	-0.054	-0.002	98.101	-0.037	-0.037	0.000	0.000	0.000	0.000
131	G	150	LEU	0	0.062	0.009	101.221	-0.006	-0.006	0.000	0.000	0.000	0.000
132	G	151	LEU	0	-0.002	0.010	96.928	-0.017	-0.017	0.000	0.000	0.000	0.000
133	G	152	PHE	0	0.063	0.034	99.036	-0.004	-0.004	0.000	0.000	0.000	0.000
134	G	153	GLN	0	0.019	0.016	101.131	-0.009	-0.009	0.000	0.000	0.000	0.000
135	G	154	PHE	0	0.007	0.005	103.175	-0.026	-0.026	0.000	0.000	0.000	0.000
136	G	155	SER	0	0.002	-0.003	100.952	-0.001	-0.001	0.000	0.000	0.000	0.000
137	G	156	THR	0	-0.060	-0.048	102.816	-0.014	-0.014	0.000	0.000	0.000	0.000
138	G	157	SER	0	-0.032	0.000	105.110	-0.034	-0.034	0.000	0.000	0.000	0.000
139	G	158	MET	0	-0.061	-0.020	105.167	-0.019	-0.019	0.000	0.000	0.000	0.000
140	G	159	VAL	0	-0.043	-0.015	101.506	0.001	0.001	0.000	0.000	0.000	0.000
141	G	160	PRO	0	0.023	0.000	104.945	-0.013	-0.013	0.000	0.000	0.000	0.000
142	G	161	ASN	0	0.049	0.006	105.297	0.034	0.034	0.000	0.000	0.000	0.000
143	G	162	LEU	0	0.009	0.013	105.521	0.015	0.015	0.000	0.000	0.000	0.000
144	G	163	SER	0	-0.014	0.005	100.397	0.039	0.039	0.000	0.000	0.000	0.000
145	G	164	ALA	0	0.057	0.031	98.278	-0.002	-0.002	0.000	0.000	0.000	0.000
146	G	165	THR	0	0.018	-0.004	94.538	-0.003	-0.003	0.000	0.000	0.000	0.000
147	G	166	ALA	0	0.006	0.007	97.339	0.004	0.004	0.000	0.000	0.000	0.000
148	G	167	SER	0	0.019	-0.003	100.238	-0.027	-0.027	0.000	0.000	0.000	0.000
149	G	168	GLN	0	-0.104	-0.060	96.191	0.005	0.005	0.000	0.000	0.000	0.000
150	G	169	LEU	0	0.064	0.038	96.634	-0.014	-0.014	0.000	0.000	0.000	0.000
151	G	170	PHE	0	-0.034	-0.036	98.936	-0.020	-0.020	0.000	0.000	0.000	0.000
152	G	171	SER	0	-0.042	-0.011	100.890	-0.032	-0.032	0.000	0.000	0.000	0.000
153	G	172	GLU	-1	-0.903	-0.920	96.844	3.309	3.309	0.000	0.000	0.000	0.000
154	G	173	GLN	0	-0.090	-0.033	100.187	-0.047	-0.047	0.000	0.000	0.000	0.000
155	G	197	THR	0	0.038	0.019	118.214	-0.002	-0.002	0.000	0.000	0.000	0.000
156	G	198	LYS	1	0.929	0.939	119.829	-2.603	-2.603	0.000	0.000	0.000	0.000
157	G	199	MET	0	0.010	0.013	120.644	-0.003	-0.003	0.000	0.000	0.000	0.000
158	G	200	ASN	0	0.013	0.002	125.609	0.011	0.011	0.000	0.000	0.000	0.000
159	G	201	TYR	0	-0.020	-0.001	125.675	-0.013	-0.013	0.000	0.000	0.000	0.000
160	G	202	PRO	0	0.005	0.010	126.887	0.009	0.009	0.000	0.000	0.000	0.000
161	G	203	ALA	0	0.025	0.009	122.336	0.014	0.014	0.000	0.000	0.000	0.000
162	G	204	SER	0	0.013	-0.004	119.135	-0.019	-0.019	0.000	0.000	0.000	0.000
163	G	205	PRO	0	0.008	0.010	121.731	0.004	0.004	0.000	0.000	0.000	0.000
164	G	206	THR	0	-0.023	-0.009	115.908	-0.005	-0.005	0.000	0.000	0.000	0.000
165	G	207	PHE	0	0.024	0.016	114.112	0.001	0.001	0.000	0.000	0.000	0.000
166	G	208	THR	0	-0.009	-0.013	114.288	0.029	0.029	0.000	0.000	0.000	0.000
167	G	209	THR	0	-0.038	-0.012	110.868	-0.015	-0.015	0.000	0.000	0.000	0.000
168	G	210	GLN	0	-0.028	-0.016	112.074	0.021	0.021	0.000	0.000	0.000	0.000
169	G	211	GLU	-1	-0.946	-0.964	104.814	3.072	3.072	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:2:GLU)