FMO DATABASE

FMODB ID: 226YR

Calculation Name: 4JG9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JG9

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F7

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	139
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1293345.513547
FMO2-HF: Nuclear repulsion	1238404.839962
FMO2-HF: Total energy	-54940.673585
FMO2-MP2: Total energy	-55101.41285

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:36:SER)

Summations of interaction energy for fragment #1(A:36:SER)

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.
-31.829	-22.361	12.535	-9.645	-12.357	-0.018

Interaction energy analysis for fragmet #1(A:36:SER)

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 : 0.016

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	38	GLN	0	-0.038	-0.003	2.066	-10.106	-7.068	4.399	-3.570	-3.867	0.033
4	A	39	VAL	0	0.001	0.006	2.452	-4.922	-2.993	1.209	-1.065	-2.072	0.003
5	A	40	ASN	0	-0.008	0.002	2.906	-4.258	-2.847	0.264	-0.878	-0.797	-0.010
6	A	41	ALA	0	0.003	-0.002	5.187	0.225	0.225	0.000	0.000	0.000	0.000
7	A	42	PRO	0	0.025	0.018	6.759	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	43	SER	0	0.035	0.019	8.750	0.026	0.026	0.000	0.000	0.000	0.000
9	A	44	PHE	0	-0.017	0.001	10.314	0.044	0.044	0.000	0.000	0.000	0.000
10	A	45	PHE	0	-0.013	-0.014	5.194	0.034	0.034	0.000	0.000	0.000	0.000
11	A	46	HIS	0	-0.012	-0.008	7.329	0.075	0.075	0.000	0.000	0.000	0.000
12	A	47	LEU	0	0.028	0.003	3.489	-1.019	-0.445	0.051	-0.219	-0.406	0.002
13	A	48	SER	0	-0.022	-0.006	7.493	-0.212	-0.212	0.000	0.000	0.000	0.000
14	A	49	VAL	0	0.002	0.002	10.352	-0.083	-0.083	0.000	0.000	0.000	0.000
15	A	50	LEU	0	0.022	0.009	7.620	-0.064	-0.064	0.000	0.000	0.000	0.000
16	A	51	LYS	1	0.759	0.863	12.059	-0.231	-0.231	0.000	0.000	0.000	0.000
17	A	52	ASP	-1	-0.829	-0.885	14.841	0.146	0.146	0.000	0.000	0.000	0.000
18	A	53	VAL	0	-0.017	0.001	13.622	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	54	ASN	0	-0.029	-0.022	16.693	0.012	0.012	0.000	0.000	0.000	0.000
20	A	55	TRP	0	-0.033	-0.015	11.716	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	56	GLU	-1	-0.905	-0.950	18.322	0.041	0.041	0.000	0.000	0.000	0.000
22	A	57	GLU	-1	-0.860	-0.899	21.028	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	58	THR	0	-0.016	-0.026	21.503	0.007	0.007	0.000	0.000	0.000	0.000
24	A	59	PRO	0	-0.001	0.002	23.847	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	60	SER	0	-0.025	-0.044	27.687	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	61	PHE	0	0.002	0.012	27.679	0.002	0.002	0.000	0.000	0.000	0.000
27	A	62	ILE	0	-0.061	-0.036	32.157	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	63	GLN	0	0.039	0.017	33.431	0.003	0.003	0.000	0.000	0.000	0.000
29	A	64	GLU	-1	-0.905	-0.960	35.467	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	65	LYS	1	0.870	0.926	38.205	0.008	0.008	0.000	0.000	0.000	0.000
31	A	66	ILE	0	0.005	0.022	33.562	0.001	0.001	0.000	0.000	0.000	0.000
32	A	67	PRO	0	0.008	0.007	32.314	0.001	0.001	0.000	0.000	0.000	0.000
33	A	68	LEU	0	0.013	0.005	29.165	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	69	LYS	1	0.819	0.905	24.682	0.010	0.010	0.000	0.000	0.000	0.000
35	A	70	GLY	0	0.019	-0.002	23.415	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	71	ILE	0	-0.041	-0.013	22.225	0.005	0.005	0.000	0.000	0.000	0.000
37	A	72	GLU	-1	-0.885	-0.954	25.514	0.004	0.004	0.000	0.000	0.000	0.000
38	A	73	GLU	-1	-0.981	-0.997	29.027	0.005	0.005	0.000	0.000	0.000	0.000
39	A	74	LYS	1	0.801	0.894	23.349	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	75	ILE	0	-0.047	-0.025	22.224	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	76	ALA	0	-0.012	0.005	24.763	0.005	0.005	0.000	0.000	0.000	0.000
42	A	77	MET	0	-0.014	0.010	23.175	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	78	ALA	0	0.045	0.010	25.908	0.006	0.006	0.000	0.000	0.000	0.000
44	A	79	ASP	-1	-0.863	-0.914	27.486	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	80	SER	0	-0.010	-0.010	26.849	0.001	0.001	0.000	0.000	0.000	0.000
46	A	81	PRO	0	-0.007	0.013	26.081	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	82	ILE	0	-0.009	-0.019	20.093	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	83	ILE	0	0.014	0.021	22.018	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	84	ALA	0	-0.012	-0.013	18.422	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	85	ASN	0	-0.108	-0.073	17.531	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	86	GLU	-1	-0.893	-0.930	19.904	-0.040	-0.040	0.000	0.000	0.000	0.000
52	A	87	LYS	1	0.845	0.945	21.183	0.093	0.093	0.000	0.000	0.000	0.000
53	A	88	ASN	0	0.006	0.005	23.286	0.010	0.010	0.000	0.000	0.000	0.000
54	A	89	GLU	-1	-0.910	-0.938	24.300	-0.068	-0.068	0.000	0.000	0.000	0.000
55	A	90	ILE	0	-0.020	-0.006	23.460	0.006	0.006	0.000	0.000	0.000	0.000
56	A	91	MET	0	-0.009	0.012	26.106	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	92	TRP	0	0.010	-0.019	19.607	0.003	0.003	0.000	0.000	0.000	0.000
58	A	93	TYR	0	-0.022	-0.026	26.490	0.000	0.000	0.000	0.000	0.000	0.000
59	A	94	PHE	0	-0.043	-0.044	24.508	0.000	0.000	0.000	0.000	0.000	0.000
60	A	95	LEU	0	0.019	0.008	28.809	0.000	0.000	0.000	0.000	0.000	0.000
61	A	96	ASP	-1	-0.783	-0.852	28.059	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	97	PRO	0	-0.016	-0.004	30.464	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	98	GLU	-1	-0.997	-1.005	31.672	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	99	MET	0	-0.050	0.001	24.109	0.000	0.000	0.000	0.000	0.000	0.000
65	A	100	PRO	0	-0.042	-0.027	24.742	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	101	THR	0	-0.006	0.001	26.280	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	102	GLY	0	0.002	-0.009	23.934	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	103	LYS	1	0.800	0.891	20.884	0.097	0.097	0.000	0.000	0.000	0.000
69	A	104	LEU	0	0.077	0.054	20.415	0.002	0.002	0.000	0.000	0.000	0.000
70	A	105	SER	0	-0.026	-0.041	15.491	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	106	ILE	0	0.016	0.013	15.164	0.024	0.024	0.000	0.000	0.000	0.000
72	A	107	ILE	0	-0.057	-0.020	9.055	-0.051	-0.051	0.000	0.000	0.000	0.000
73	A	108	ALA	0	0.031	0.028	11.172	0.080	0.080	0.000	0.000	0.000	0.000
74	A	109	LEU	0	-0.031	-0.026	5.876	-0.129	-0.129	0.000	0.000	0.000	0.000
75	A	110	LYS	1	0.891	0.955	9.492	0.203	0.203	0.000	0.000	0.000	0.000
76	A	111	GLN	0	0.056	0.008	10.610	0.001	0.001	0.000	0.000	0.000	0.000
77	A	112	GLY	0	-0.035	-0.013	11.210	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	113	SER	0	-0.060	-0.018	6.217	-0.142	-0.142	0.000	0.000	0.000	0.000
79	A	114	VAL	0	0.022	0.003	3.627	-0.001	0.363	0.005	-0.116	-0.253	0.000
80	A	115	THR	0	-0.024	-0.020	1.982	-12.017	-10.323	6.465	-3.772	-4.387	-0.045
81	A	116	PRO	0	-0.011	0.008	3.016	1.264	1.722	0.142	-0.025	-0.575	-0.001
82	A	117	THR	0	-0.027	-0.027	5.874	-0.263	-0.263	0.000	0.000	0.000	0.000
83	A	118	PRO	0	-0.015	0.008	9.059	0.101	0.101	0.000	0.000	0.000	0.000
84	A	119	LEU	0	0.028	0.004	12.240	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	120	LEU	0	0.019	0.031	15.479	0.027	0.027	0.000	0.000	0.000	0.000
86	A	121	PHE	0	-0.033	-0.028	17.071	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	122	GLN	0	0.061	0.026	20.660	0.012	0.012	0.000	0.000	0.000	0.000
88	A	123	GLN	0	-0.038	-0.022	23.553	0.000	0.000	0.000	0.000	0.000	0.000
89	A	124	GLU	-1	-0.903	-0.956	25.831	-0.067	-0.067	0.000	0.000	0.000	0.000
90	A	125	SER	0	-0.070	-0.024	20.198	0.003	0.003	0.000	0.000	0.000	0.000
91	A	126	SER	0	-0.007	-0.033	21.392	0.003	0.003	0.000	0.000	0.000	0.000
92	A	127	GLU	-1	-0.900	-0.929	16.789	-0.143	-0.143	0.000	0.000	0.000	0.000
93	A	128	PRO	0	-0.025	0.021	13.760	0.010	0.010	0.000	0.000	0.000	0.000
94	A	129	THR	0	-0.025	-0.036	15.032	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	130	TRP	0	0.054	-0.006	6.994	0.010	0.010	0.000	0.000	0.000	0.000
96	A	131	THR	0	-0.008	-0.001	14.323	0.019	0.019	0.000	0.000	0.000	0.000
97	A	132	THR	0	0.022	0.028	17.742	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	133	SER	0	0.023	0.012	21.514	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	134	ASN	0	0.010	0.009	23.849	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	135	THR	0	-0.060	-0.027	24.886	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	136	ILE	0	0.029	0.034	24.290	0.002	0.002	0.000	0.000	0.000	0.000
102	A	137	ASP	-1	-0.764	-0.870	27.731	-0.041	-0.041	0.000	0.000	0.000	0.000
103	A	138	SER	0	0.047	0.041	29.804	0.000	0.000	0.000	0.000	0.000	0.000
104	A	139	THR	0	-0.105	-0.077	32.256	0.002	0.002	0.000	0.000	0.000	0.000
105	A	140	THR	0	-0.032	-0.027	29.163	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	141	ASN	0	-0.022	-0.007	32.132	0.002	0.002	0.000	0.000	0.000	0.000
107	A	142	GLU	-1	-0.880	-0.940	29.953	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	143	LEU	0	-0.028	-0.025	24.937	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	144	PRO	0	0.027	0.028	27.274	0.000	0.000	0.000	0.000	0.000	0.000
110	A	145	LEU	0	-0.042	-0.031	21.453	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	146	THR	0	0.022	0.008	23.153	0.004	0.004	0.000	0.000	0.000	0.000
112	A	147	MET	0	-0.062	-0.018	19.347	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	148	SER	0	-0.009	-0.032	18.478	0.010	0.010	0.000	0.000	0.000	0.000
114	A	149	LEU	0	0.034	0.016	14.035	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	150	PRO	0	0.022	0.019	11.916	0.025	0.025	0.000	0.000	0.000	0.000
116	A	151	SER	0	-0.022	-0.011	13.286	0.029	0.029	0.000	0.000	0.000	0.000
117	A	152	SER	0	0.057	0.042	15.950	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	153	GLY	0	-0.042	-0.022	17.020	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	154	LEU	0	0.029	0.024	17.236	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	155	TRP	0	-0.036	-0.037	10.405	-0.061	-0.061	0.000	0.000	0.000	0.000
121	A	156	VAL	0	0.011	0.029	11.819	0.018	0.018	0.000	0.000	0.000	0.000
122	A	157	LEU	0	0.015	-0.005	12.945	-0.049	-0.049	0.000	0.000	0.000	0.000
123	A	158	ASN	0	-0.014	-0.010	11.059	0.065	0.065	0.000	0.000	0.000	0.000
124	A	159	ILE	0	0.013	0.014	14.308	-0.039	-0.039	0.000	0.000	0.000	0.000
125	A	160	TYR	0	-0.002	-0.012	11.748	0.034	0.034	0.000	0.000	0.000	0.000
126	A	161	VAL	0	0.047	0.016	17.609	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	162	ASN	0	-0.048	-0.025	20.650	0.005	0.005	0.000	0.000	0.000	0.000
128	A	163	GLU	-1	-0.910	-0.958	15.888	-0.208	-0.208	0.000	0.000	0.000	0.000
129	A	164	LYS	1	0.896	0.957	16.090	0.019	0.019	0.000	0.000	0.000	0.000
130	A	165	TYR	0	0.004	-0.004	15.044	0.000	0.000	0.000	0.000	0.000	0.000
131	A	166	TYR	0	-0.088	-0.091	17.385	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	167	ASP	-1	-0.774	-0.886	18.817	0.031	0.031	0.000	0.000	0.000	0.000
133	A	168	GLN	0	-0.081	-0.049	14.427	0.000	0.000	0.000	0.000	0.000	0.000
134	A	169	PHE	0	0.040	0.041	17.587	0.003	0.003	0.000	0.000	0.000	0.000
135	A	170	VAL	0	-0.007	0.004	16.575	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	171	ILE	0	0.027	0.040	17.863	0.002	0.002	0.000	0.000	0.000	0.000
137	A	172	THR	0	-0.006	-0.043	18.699	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	173	ALA	0	-0.008	0.011	17.886	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	174	GLU	-1	-0.883	-0.961	19.903	-0.023	-0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:SER)