FMO DATABASE

FMODB ID: M3G5Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1292136.684862
FMO2-HF: Nuclear repulsion	1237196.673676
FMO2-HF: Total energy	-54940.011186
FMO2-MP2: Total energy	-55100.68158

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.
-26.153	-17.133	5.669	-5.975	-8.712	0.012

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 : 0.021 / q_NPA : -0.006

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	-0.033	-0.008	2.105	-8.534	-6.706	4.019	-2.485	-3.362	0.026
4	A	39	VAL	0	0.009	0.015	2.706	-6.069	-3.767	0.668	-1.039	-1.931	0.009
5	A	40	ASN	0	-0.004	-0.001	3.093	-2.897	-1.957	0.117	-0.594	-0.463	-0.006
6	A	41	ALA	0	-0.010	-0.007	4.963	-0.119	-0.119	0.000	0.000	0.000	0.000
7	A	42	PRO	0	0.017	0.014	6.627	0.208	0.208	0.000	0.000	0.000	0.000
8	A	43	SER	0	0.011	0.002	8.841	-0.177	-0.177	0.000	0.000	0.000	0.000
9	A	44	PHE	0	0.010	0.014	10.420	0.034	0.034	0.000	0.000	0.000	0.000
10	A	45	PHE	0	-0.019	-0.010	4.718	0.046	0.086	-0.001	-0.005	-0.034	0.000
11	A	46	HIS	0	0.026	0.006	7.043	-0.144	-0.144	0.000	0.000	0.000	0.000
12	A	47	LEU	0	0.066	0.014	3.773	-0.131	0.067	0.001	-0.036	-0.162	0.000
13	A	48	SER	0	-0.046	-0.010	7.086	0.012	0.012	0.000	0.000	0.000	0.000
14	A	49	VAL	0	0.006	0.009	9.899	0.046	0.046	0.000	0.000	0.000	0.000
15	A	50	LEU	0	0.008	-0.011	7.745	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	51	LYS	1	0.814	0.923	11.886	0.096	0.096	0.000	0.000	0.000	0.000
17	A	52	ASP	-1	-0.866	-0.935	14.197	0.004	0.004	0.000	0.000	0.000	0.000
18	A	53	VAL	0	-0.027	0.004	13.960	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	54	ASN	0	0.003	0.006	16.900	0.045	0.045	0.000	0.000	0.000	0.000
20	A	55	TRP	0	-0.030	-0.026	12.250	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	56	GLU	-1	-0.943	-0.977	18.686	-0.070	-0.070	0.000	0.000	0.000	0.000
22	A	57	GLU	-1	-0.932	-0.970	21.499	-0.189	-0.189	0.000	0.000	0.000	0.000
23	A	58	THR	0	0.008	0.007	21.790	0.015	0.015	0.000	0.000	0.000	0.000
24	A	59	PRO	0	0.011	0.018	24.148	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	60	SER	0	-0.052	-0.085	27.950	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	61	PHE	0	0.002	0.019	28.236	0.012	0.012	0.000	0.000	0.000	0.000
27	A	62	ILE	0	-0.047	-0.023	32.601	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	63	GLN	0	0.078	0.036	33.843	0.002	0.002	0.000	0.000	0.000	0.000
29	A	64	GLU	-1	-0.950	-0.983	35.827	-0.106	-0.106	0.000	0.000	0.000	0.000
30	A	65	LYS	1	0.869	0.918	39.019	0.079	0.079	0.000	0.000	0.000	0.000
31	A	66	ILE	0	0.010	0.020	33.987	0.004	0.004	0.000	0.000	0.000	0.000
32	A	67	PRO	0	-0.006	0.001	32.397	0.000	0.000	0.000	0.000	0.000	0.000
33	A	68	LEU	0	0.021	0.012	29.709	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	69	LYS	1	0.851	0.909	24.807	0.175	0.175	0.000	0.000	0.000	0.000
35	A	70	GLY	0	-0.002	0.004	23.720	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	71	ILE	0	-0.028	-0.011	22.184	0.016	0.016	0.000	0.000	0.000	0.000
37	A	72	GLU	-1	-0.894	-0.957	25.925	-0.116	-0.116	0.000	0.000	0.000	0.000
38	A	73	GLU	-1	-0.971	-0.993	29.450	-0.108	-0.108	0.000	0.000	0.000	0.000
39	A	74	LYS	1	0.846	0.934	23.656	0.201	0.201	0.000	0.000	0.000	0.000
40	A	75	ILE	0	-0.020	-0.008	22.652	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	76	ALA	0	0.003	0.016	25.302	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	77	MET	0	-0.018	0.006	23.302	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	78	ALA	0	0.062	0.018	26.158	0.016	0.016	0.000	0.000	0.000	0.000
44	A	79	ASP	-1	-0.884	-0.884	27.524	-0.170	-0.170	0.000	0.000	0.000	0.000
45	A	80	SER	0	0.015	0.000	27.494	0.017	0.017	0.000	0.000	0.000	0.000
46	A	81	PRO	0	0.007	0.011	26.439	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	82	ILE	0	0.012	0.002	20.461	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	83	ILE	0	0.036	0.029	23.065	0.002	0.002	0.000	0.000	0.000	0.000
49	A	84	ALA	0	-0.026	-0.034	18.707	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	85	ASN	0	-0.125	-0.077	18.152	0.000	0.000	0.000	0.000	0.000	0.000
51	A	86	GLU	-1	-0.897	-0.938	20.408	-0.146	-0.146	0.000	0.000	0.000	0.000
52	A	87	LYS	1	0.874	0.946	20.456	0.272	0.272	0.000	0.000	0.000	0.000
53	A	88	ASN	0	0.040	0.019	23.463	0.031	0.031	0.000	0.000	0.000	0.000
54	A	89	GLU	-1	-0.956	-0.972	24.620	-0.217	-0.217	0.000	0.000	0.000	0.000
55	A	90	ILE	0	-0.021	-0.018	23.821	0.014	0.014	0.000	0.000	0.000	0.000
56	A	91	MET	0	0.001	0.008	26.576	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	92	TRP	0	-0.016	-0.029	20.179	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	93	TYR	0	0.038	0.000	27.066	0.011	0.011	0.000	0.000	0.000	0.000
59	A	94	PHE	0	-0.062	-0.063	24.847	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	95	LEU	0	-0.005	-0.002	29.141	0.012	0.012	0.000	0.000	0.000	0.000
61	A	96	ASP	-1	-0.789	-0.870	28.122	-0.157	-0.157	0.000	0.000	0.000	0.000
62	A	97	PRO	0	-0.021	-0.004	30.441	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	98	GLU	-1	-1.016	-1.017	31.220	-0.113	-0.113	0.000	0.000	0.000	0.000
64	A	99	MET	0	-0.039	0.006	24.235	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	100	PRO	0	-0.041	-0.023	24.271	0.004	0.004	0.000	0.000	0.000	0.000
66	A	101	THR	0	0.026	0.011	26.691	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	102	GLY	0	-0.023	-0.035	24.027	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	103	LYS	1	0.823	0.921	21.195	0.284	0.284	0.000	0.000	0.000	0.000
69	A	104	LEU	0	0.066	0.043	20.443	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	105	SER	0	-0.022	0.002	15.402	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	106	ILE	0	0.039	0.026	15.251	0.019	0.019	0.000	0.000	0.000	0.000
72	A	107	ILE	0	-0.062	-0.018	9.193	-0.086	-0.086	0.000	0.000	0.000	0.000
73	A	108	ALA	0	0.027	0.022	11.422	0.066	0.066	0.000	0.000	0.000	0.000
74	A	109	LEU	0	-0.012	-0.013	5.709	-0.381	-0.381	0.000	0.000	0.000	0.000
75	A	110	LYS	1	0.886	0.950	9.670	0.569	0.569	0.000	0.000	0.000	0.000
76	A	111	GLN	0	0.069	0.018	10.613	-0.074	-0.074	0.000	0.000	0.000	0.000
77	A	112	GLY	0	-0.047	-0.021	11.492	0.013	0.013	0.000	0.000	0.000	0.000
78	A	113	SER	0	-0.046	-0.004	6.685	-0.083	-0.083	0.000	0.000	0.000	0.000
79	A	114	VAL	0	0.022	0.005	3.347	-0.118	0.386	0.020	-0.154	-0.370	0.000
80	A	115	THR	0	-0.071	-0.051	2.614	-7.955	-5.142	0.808	-1.553	-2.067	-0.017
81	A	116	PRO	0	-0.005	0.014	3.356	1.426	1.821	0.037	-0.109	-0.323	0.000
82	A	117	THR	0	-0.011	-0.017	6.358	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	118	PRO	0	-0.024	0.006	9.236	0.084	0.084	0.000	0.000	0.000	0.000
84	A	119	LEU	0	0.044	0.009	12.669	0.034	0.034	0.000	0.000	0.000	0.000
85	A	120	LEU	0	-0.007	0.009	15.705	0.078	0.078	0.000	0.000	0.000	0.000
86	A	121	PHE	0	-0.016	0.002	16.865	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	122	GLN	0	0.069	0.027	20.888	0.031	0.031	0.000	0.000	0.000	0.000
88	A	123	GLN	0	-0.012	-0.010	23.676	0.008	0.008	0.000	0.000	0.000	0.000
89	A	124	GLU	-1	-0.920	-0.963	26.350	-0.181	-0.181	0.000	0.000	0.000	0.000
90	A	125	SER	0	-0.046	0.002	21.009	0.014	0.014	0.000	0.000	0.000	0.000
91	A	126	SER	0	0.017	-0.009	21.551	0.001	0.001	0.000	0.000	0.000	0.000
92	A	127	GLU	-1	-1.021	-1.011	17.745	-0.354	-0.354	0.000	0.000	0.000	0.000
93	A	128	PRO	0	-0.020	0.000	14.286	0.010	0.010	0.000	0.000	0.000	0.000
94	A	129	THR	0	-0.016	-0.025	15.387	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	130	TRP	0	0.041	-0.009	7.776	-0.047	-0.047	0.000	0.000	0.000	0.000
96	A	131	THR	0	-0.034	-0.044	14.664	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	132	THR	0	0.011	0.020	17.994	0.015	0.015	0.000	0.000	0.000	0.000
98	A	133	SER	0	0.017	0.004	21.688	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	134	ASN	0	0.009	-0.001	23.948	0.001	0.001	0.000	0.000	0.000	0.000
100	A	135	THR	0	-0.029	-0.013	25.047	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	136	ILE	0	0.040	0.036	24.806	0.013	0.013	0.000	0.000	0.000	0.000
102	A	137	ASP	-1	-0.820	-0.927	27.948	-0.174	-0.174	0.000	0.000	0.000	0.000
103	A	138	SER	0	0.012	0.010	29.955	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	139	THR	0	-0.073	-0.036	32.190	0.009	0.009	0.000	0.000	0.000	0.000
105	A	140	THR	0	-0.024	-0.012	29.466	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	141	ASN	0	0.026	0.030	32.106	0.001	0.001	0.000	0.000	0.000	0.000
107	A	142	GLU	-1	-0.933	-0.969	30.459	-0.158	-0.158	0.000	0.000	0.000	0.000
108	A	143	LEU	0	-0.033	-0.027	25.579	0.001	0.001	0.000	0.000	0.000	0.000
109	A	144	PRO	0	0.048	0.038	27.700	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	145	LEU	0	-0.052	-0.026	21.950	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	146	THR	0	0.032	0.033	23.378	0.015	0.015	0.000	0.000	0.000	0.000
112	A	147	MET	0	-0.045	-0.006	19.589	-0.052	-0.052	0.000	0.000	0.000	0.000
113	A	148	SER	0	0.026	-0.003	18.507	0.056	0.056	0.000	0.000	0.000	0.000
114	A	149	LEU	0	0.014	0.015	14.380	-0.073	-0.073	0.000	0.000	0.000	0.000
115	A	150	PRO	0	0.010	0.017	12.051	0.066	0.066	0.000	0.000	0.000	0.000
116	A	151	SER	0	-0.006	0.001	13.936	0.075	0.075	0.000	0.000	0.000	0.000
117	A	152	SER	0	0.046	0.031	16.334	-0.038	-0.038	0.000	0.000	0.000	0.000
118	A	153	GLY	0	-0.017	-0.013	17.313	0.008	0.008	0.000	0.000	0.000	0.000
119	A	154	LEU	0	0.029	0.028	17.252	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	155	TRP	0	-0.031	-0.033	10.634	-0.117	-0.117	0.000	0.000	0.000	0.000
121	A	156	VAL	0	0.015	0.022	12.074	0.063	0.063	0.000	0.000	0.000	0.000
122	A	157	LEU	0	-0.003	-0.020	13.339	-0.152	-0.152	0.000	0.000	0.000	0.000
123	A	158	ASN	0	-0.035	-0.017	11.186	0.187	0.187	0.000	0.000	0.000	0.000
124	A	159	ILE	0	0.040	0.022	14.528	-0.068	-0.068	0.000	0.000	0.000	0.000
125	A	160	TYR	0	-0.001	-0.010	11.596	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	161	VAL	0	0.052	0.022	17.573	0.002	0.002	0.000	0.000	0.000	0.000
127	A	162	ASN	0	-0.051	-0.026	20.702	0.001	0.001	0.000	0.000	0.000	0.000
128	A	163	GLU	-1	-0.958	-0.970	16.470	-0.497	-0.497	0.000	0.000	0.000	0.000
129	A	164	LYS	1	0.926	0.971	16.378	0.214	0.214	0.000	0.000	0.000	0.000
130	A	165	TYR	0	-0.039	-0.031	14.581	0.013	0.013	0.000	0.000	0.000	0.000
131	A	166	TYR	0	-0.088	-0.068	17.091	0.042	0.042	0.000	0.000	0.000	0.000
132	A	167	ASP	-1	-0.779	-0.908	18.823	-0.201	-0.201	0.000	0.000	0.000	0.000
133	A	168	GLN	0	-0.102	-0.060	14.273	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	169	PHE	0	0.035	0.031	17.812	0.044	0.044	0.000	0.000	0.000	0.000
135	A	170	VAL	0	0.005	0.014	16.713	-0.067	-0.067	0.000	0.000	0.000	0.000
136	A	171	ILE	0	0.009	0.012	18.295	0.035	0.035	0.000	0.000	0.000	0.000
137	A	172	THR	0	0.044	-0.003	19.129	-0.024	-0.024	0.000	0.000	0.000	0.000
138	A	173	ALA	0	-0.043	-0.001	18.575	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	174	GLU	-1	-0.950	-0.989	20.579	-0.140	-0.140	0.000	0.000	0.000	0.000

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