FMO DATABASE

FMODB ID: 4JQGN

Calculation Name: 2X29-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X29

Chain ID: A

ChEMBL ID:

UniProt ID: P41273

Base Structure: X-ray

Registration Date: 2023-09-22

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	167
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1510716.593648
FMO2-HF: Nuclear repulsion	1449598.628594
FMO2-HF: Total energy	-61117.965054
FMO2-MP2: Total energy	-61298.975296

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:80:ASP)

Summations of interaction energy for fragment #1(A:80:ASP)

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.
-138.156	-149.781	42.46	-17.182	-13.653	0.203

Interaction energy analysis for fragmet #1(A:80:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.817 / q_NPA : -0.881

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	82	ALA	0	-0.021	0.007	1.855	-24.720	-25.444	10.138	-4.698	-4.716	0.048
4	A	83	GLY	0	0.056	0.034	3.626	-5.279	-5.363	0.010	0.205	-0.130	0.002
5	A	84	LEU	0	-0.067	-0.042	6.779	1.552	1.552	0.000	0.000	0.000	0.000
6	A	85	LEU	0	0.036	0.010	8.248	-3.988	-3.988	0.000	0.000	0.000	0.000
7	A	86	ASP	-1	-0.818	-0.899	11.692	21.466	21.466	0.000	0.000	0.000	0.000
8	A	87	LEU	0	0.002	0.011	13.818	-1.400	-1.400	0.000	0.000	0.000	0.000
9	A	88	ARG	1	0.980	0.977	17.295	-14.618	-14.618	0.000	0.000	0.000	0.000
10	A	89	GLN	0	0.030	-0.019	20.392	0.039	0.039	0.000	0.000	0.000	0.000
11	A	90	GLY	0	-0.010	0.006	22.950	-0.367	-0.367	0.000	0.000	0.000	0.000
12	A	91	MET	0	-0.066	-0.013	20.696	-0.536	-0.536	0.000	0.000	0.000	0.000
13	A	92	PHE	0	0.006	-0.011	20.859	0.271	0.271	0.000	0.000	0.000	0.000
14	A	93	ALA	0	0.035	0.020	16.327	0.005	0.005	0.000	0.000	0.000	0.000
15	A	94	GLN	0	-0.042	-0.028	18.148	-0.385	-0.385	0.000	0.000	0.000	0.000
16	A	95	LEU	0	-0.025	-0.002	12.489	0.474	0.474	0.000	0.000	0.000	0.000
17	A	96	VAL	0	0.037	0.022	16.573	-0.755	-0.755	0.000	0.000	0.000	0.000
18	A	97	ALA	0	-0.027	-0.020	16.891	1.098	1.098	0.000	0.000	0.000	0.000
19	A	98	GLN	0	-0.023	-0.032	16.699	-1.840	-1.840	0.000	0.000	0.000	0.000
20	A	99	ASN	0	-0.023	-0.010	17.351	-0.113	-0.113	0.000	0.000	0.000	0.000
21	A	100	VAL	0	0.066	0.032	20.171	-0.402	-0.402	0.000	0.000	0.000	0.000
22	A	101	LEU	0	0.004	0.009	23.697	-0.446	-0.446	0.000	0.000	0.000	0.000
23	A	102	LEU	0	0.000	0.011	22.971	0.659	0.659	0.000	0.000	0.000	0.000
24	A	103	ILE	0	-0.032	-0.027	21.146	-0.463	-0.463	0.000	0.000	0.000	0.000
25	A	104	ASP	-1	-0.813	-0.898	20.840	13.993	13.993	0.000	0.000	0.000	0.000
26	A	105	GLY	0	0.009	0.009	17.580	0.320	0.320	0.000	0.000	0.000	0.000
27	A	106	PRO	0	-0.040	-0.025	12.502	-0.452	-0.452	0.000	0.000	0.000	0.000
28	A	107	LEU	0	-0.002	0.003	14.615	-0.660	-0.660	0.000	0.000	0.000	0.000
29	A	108	SER	0	-0.037	-0.045	12.645	2.341	2.341	0.000	0.000	0.000	0.000
30	A	109	TRP	0	-0.050	-0.027	11.986	-2.722	-2.722	0.000	0.000	0.000	0.000
31	A	110	TYR	0	0.063	0.048	12.451	1.680	1.680	0.000	0.000	0.000	0.000
32	A	111	SER	0	0.033	0.018	14.451	-0.289	-0.289	0.000	0.000	0.000	0.000
33	A	112	ASP	-1	-0.764	-0.902	16.171	14.020	14.020	0.000	0.000	0.000	0.000
34	A	113	PRO	0	-0.007	-0.010	19.278	-0.310	-0.310	0.000	0.000	0.000	0.000
35	A	114	GLY	0	-0.013	0.013	21.503	-0.530	-0.530	0.000	0.000	0.000	0.000
36	A	115	LEU	0	-0.056	-0.018	21.468	-0.518	-0.518	0.000	0.000	0.000	0.000
37	A	116	ALA	0	0.002	-0.004	22.872	0.261	0.261	0.000	0.000	0.000	0.000
38	A	117	GLY	0	0.030	0.013	20.930	0.434	0.434	0.000	0.000	0.000	0.000
39	A	118	VAL	0	-0.067	-0.036	16.359	-0.228	-0.228	0.000	0.000	0.000	0.000
40	A	119	SER	0	0.003	0.002	14.639	0.145	0.145	0.000	0.000	0.000	0.000
41	A	120	LEU	0	-0.015	-0.002	9.580	0.613	0.613	0.000	0.000	0.000	0.000
42	A	121	THR	0	-0.022	-0.018	10.187	-1.862	-1.862	0.000	0.000	0.000	0.000
43	A	122	GLY	0	-0.013	-0.020	6.437	2.697	2.697	0.000	0.000	0.000	0.000
44	A	123	GLY	0	-0.010	-0.003	5.743	2.735	2.735	0.000	0.000	0.000	0.000
45	A	124	LEU	0	-0.006	0.026	7.258	-1.107	-1.107	0.000	0.000	0.000	0.000
46	A	125	SER	0	-0.012	-0.022	9.510	-2.185	-2.185	0.000	0.000	0.000	0.000
47	A	126	TYR	0	-0.020	-0.031	12.847	0.350	0.350	0.000	0.000	0.000	0.000
48	A	127	LYS	1	0.779	0.889	16.214	-14.765	-14.765	0.000	0.000	0.000	0.000
49	A	128	GLU	-1	-0.827	-0.870	9.405	25.899	25.899	0.000	0.000	0.000	0.000
50	A	129	ASP	-1	-0.878	-0.929	12.345	22.745	22.745	0.000	0.000	0.000	0.000
51	A	130	THR	0	0.026	-0.007	6.312	1.481	1.481	0.000	0.000	0.000	0.000
52	A	131	LYS	1	0.933	0.970	8.685	-26.015	-26.015	0.000	0.000	0.000	0.000
53	A	132	GLU	-1	-0.906	-0.931	5.092	56.367	56.520	-0.001	-0.001	-0.151	0.000
54	A	133	LEU	0	0.025	0.016	6.531	1.277	1.277	0.000	0.000	0.000	0.000
55	A	134	VAL	0	0.017	0.002	4.082	-0.613	-0.309	0.000	-0.076	-0.229	0.000
56	A	135	VAL	0	-0.009	0.008	7.466	-2.698	-2.698	0.000	0.000	0.000	0.000
57	A	136	ALA	0	0.032	0.014	10.159	0.543	0.543	0.000	0.000	0.000	0.000
58	A	137	LYS	1	0.815	0.886	11.044	-21.155	-21.155	0.000	0.000	0.000	0.000
59	A	138	ALA	0	0.014	0.017	14.677	0.118	0.118	0.000	0.000	0.000	0.000
60	A	139	GLY	0	0.002	0.002	16.402	-0.956	-0.956	0.000	0.000	0.000	0.000
61	A	140	VAL	0	0.008	0.008	18.868	0.573	0.573	0.000	0.000	0.000	0.000
62	A	141	TYR	0	-0.024	-0.045	15.831	-0.475	-0.475	0.000	0.000	0.000	0.000
63	A	142	TYR	0	0.009	0.010	20.658	-0.186	-0.186	0.000	0.000	0.000	0.000
64	A	143	VAL	0	-0.015	-0.012	17.606	0.425	0.425	0.000	0.000	0.000	0.000
65	A	144	PHE	0	0.036	0.003	20.552	-0.654	-0.654	0.000	0.000	0.000	0.000
66	A	145	PHE	0	-0.015	-0.005	17.260	0.843	0.843	0.000	0.000	0.000	0.000
67	A	146	GLN	0	-0.020	-0.015	21.956	-0.933	-0.933	0.000	0.000	0.000	0.000
68	A	147	MET	0	-0.008	-0.009	23.353	0.688	0.688	0.000	0.000	0.000	0.000
69	A	148	GLU	-1	-0.862	-0.905	25.381	9.972	9.972	0.000	0.000	0.000	0.000
70	A	149	LEU	0	-0.020	-0.001	27.083	0.326	0.326	0.000	0.000	0.000	0.000
71	A	150	ARG	1	0.940	0.954	29.493	-10.770	-10.770	0.000	0.000	0.000	0.000
72	A	151	ARG	1	0.768	0.872	32.097	-8.293	-8.293	0.000	0.000	0.000	0.000
73	A	152	VAL	0	-0.067	-0.041	31.906	-0.160	-0.160	0.000	0.000	0.000	0.000
74	A	153	VAL	0	-0.016	0.012	34.840	-0.172	-0.172	0.000	0.000	0.000	0.000
75	A	154	ALA	0	-0.004	-0.016	37.279	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	155	GLY	0	0.015	0.010	40.622	-0.070	-0.070	0.000	0.000	0.000	0.000
77	A	156	GLU	-1	-0.910	-0.944	38.423	8.135	8.135	0.000	0.000	0.000	0.000
78	A	157	GLY	0	0.029	0.009	35.760	0.179	0.179	0.000	0.000	0.000	0.000
79	A	158	SER	0	-0.042	-0.041	35.480	-0.151	-0.151	0.000	0.000	0.000	0.000
80	A	159	GLY	0	0.017	0.017	33.437	0.143	0.143	0.000	0.000	0.000	0.000
81	A	160	SER	0	0.030	0.000	30.700	-0.170	-0.170	0.000	0.000	0.000	0.000
82	A	161	VAL	0	-0.023	0.016	25.105	0.227	0.227	0.000	0.000	0.000	0.000
83	A	162	SER	0	0.024	0.017	24.575	-0.292	-0.292	0.000	0.000	0.000	0.000
84	A	163	LEU	0	0.010	0.016	20.020	0.506	0.506	0.000	0.000	0.000	0.000
85	A	164	ALA	0	-0.011	-0.019	19.418	-0.659	-0.659	0.000	0.000	0.000	0.000
86	A	165	LEU	0	0.001	0.011	14.248	0.921	0.921	0.000	0.000	0.000	0.000
87	A	166	HIS	0	-0.019	-0.021	14.362	-0.728	-0.728	0.000	0.000	0.000	0.000
88	A	167	LEU	0	0.031	0.014	13.050	1.917	1.917	0.000	0.000	0.000	0.000
89	A	168	MET	0	-0.029	0.014	8.338	-1.543	-1.543	0.000	0.000	0.000	0.000
90	A	169	PRO	0	0.050	-0.001	9.124	1.110	1.110	0.000	0.000	0.000	0.000
91	A	170	LEU	0	0.035	0.019	11.317	-1.306	-1.306	0.000	0.000	0.000	0.000
92	A	171	ARG	1	0.913	0.939	12.867	-24.284	-24.284	0.000	0.000	0.000	0.000
93	A	172	SER	0	-0.017	-0.016	15.523	-1.317	-1.317	0.000	0.000	0.000	0.000
94	A	173	ALA	0	0.019	0.008	18.015	-0.607	-0.607	0.000	0.000	0.000	0.000
95	A	174	ALA	0	-0.001	-0.010	21.022	-0.681	-0.681	0.000	0.000	0.000	0.000
96	A	175	GLY	0	0.006	0.015	23.663	-0.507	-0.507	0.000	0.000	0.000	0.000
97	A	176	ALA	0	-0.050	-0.014	21.235	-0.430	-0.430	0.000	0.000	0.000	0.000
98	A	177	ALA	0	-0.022	-0.011	19.795	0.363	0.363	0.000	0.000	0.000	0.000
99	A	178	ALA	0	0.038	0.033	18.246	-0.700	-0.700	0.000	0.000	0.000	0.000
100	A	179	LEU	0	-0.015	-0.008	19.729	-0.914	-0.914	0.000	0.000	0.000	0.000
101	A	180	ALA	0	0.020	0.004	20.763	0.680	0.680	0.000	0.000	0.000	0.000
102	A	181	LEU	0	-0.022	-0.005	23.280	-0.472	-0.472	0.000	0.000	0.000	0.000
103	A	182	THR	0	-0.010	-0.010	25.151	0.389	0.389	0.000	0.000	0.000	0.000
104	A	183	VAL	0	-0.002	-0.002	27.671	-0.278	-0.278	0.000	0.000	0.000	0.000
105	A	184	ASP	-1	-0.845	-0.901	30.051	9.811	9.811	0.000	0.000	0.000	0.000
106	A	185	LEU	0	-0.061	-0.040	30.743	-0.044	-0.044	0.000	0.000	0.000	0.000
107	A	186	PRO	0	0.006	0.006	34.595	-0.167	-0.167	0.000	0.000	0.000	0.000
108	A	187	PRO	0	0.019	0.003	38.164	0.081	0.081	0.000	0.000	0.000	0.000
109	A	188	ALA	0	0.073	0.014	40.290	-0.035	-0.035	0.000	0.000	0.000	0.000
110	A	189	SER	0	0.021	0.009	42.534	-0.085	-0.085	0.000	0.000	0.000	0.000
111	A	190	SER	0	-0.064	-0.048	41.074	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	191	GLU	-1	-0.889	-0.897	41.007	7.319	7.319	0.000	0.000	0.000	0.000
113	A	192	ALA	0	-0.035	-0.022	42.622	0.043	0.043	0.000	0.000	0.000	0.000
114	A	193	ARG	1	0.911	0.947	38.612	-7.948	-7.948	0.000	0.000	0.000	0.000
115	A	194	ASN	0	0.045	0.038	37.781	0.109	0.109	0.000	0.000	0.000	0.000
116	A	195	SER	0	0.036	0.027	34.185	0.100	0.100	0.000	0.000	0.000	0.000
117	A	196	ALA	0	-0.011	-0.006	31.983	-0.260	-0.260	0.000	0.000	0.000	0.000
118	A	197	PHE	0	0.013	0.000	29.212	0.258	0.258	0.000	0.000	0.000	0.000
119	A	198	GLY	0	0.038	0.026	28.851	-0.301	-0.301	0.000	0.000	0.000	0.000
120	A	199	PHE	0	0.005	-0.007	25.929	0.414	0.414	0.000	0.000	0.000	0.000
121	A	200	GLN	0	-0.002	0.012	25.226	-0.626	-0.626	0.000	0.000	0.000	0.000
122	A	201	GLY	0	0.051	0.018	23.941	0.673	0.673	0.000	0.000	0.000	0.000
123	A	202	ARG	1	0.842	0.923	22.936	-14.045	-14.045	0.000	0.000	0.000	0.000
124	A	203	LEU	0	-0.003	0.006	22.966	0.606	0.606	0.000	0.000	0.000	0.000
125	A	204	LEU	0	-0.011	-0.008	18.410	-0.112	-0.112	0.000	0.000	0.000	0.000
126	A	205	HIS	0	-0.001	0.002	18.773	-0.112	-0.112	0.000	0.000	0.000	0.000
127	A	206	LEU	0	-0.010	-0.003	14.399	0.671	0.671	0.000	0.000	0.000	0.000
128	A	207	SER	0	0.038	0.010	14.059	-0.944	-0.944	0.000	0.000	0.000	0.000
129	A	208	ALA	0	0.025	0.007	12.690	1.196	1.196	0.000	0.000	0.000	0.000
130	A	209	GLY	0	0.014	0.010	8.254	0.221	0.221	0.000	0.000	0.000	0.000
131	A	210	GLN	0	-0.098	-0.044	7.909	2.246	2.246	0.000	0.000	0.000	0.000
132	A	211	ARG	1	0.753	0.827	1.662	-134.576	-145.850	32.313	-12.612	-8.427	0.153
133	A	212	LEU	0	-0.010	0.002	8.194	-4.899	-4.899	0.000	0.000	0.000	0.000
134	A	213	GLY	0	0.085	0.041	9.282	3.255	3.255	0.000	0.000	0.000	0.000
135	A	214	VAL	0	-0.033	-0.004	11.525	-1.863	-1.863	0.000	0.000	0.000	0.000
136	A	215	HIS	0	-0.005	0.005	13.411	0.378	0.378	0.000	0.000	0.000	0.000
137	A	216	LEU	0	0.019	0.017	17.249	-0.795	-0.795	0.000	0.000	0.000	0.000
138	A	217	HIS	0	-0.080	-0.065	20.495	0.717	0.717	0.000	0.000	0.000	0.000
139	A	218	THR	0	0.011	-0.021	23.645	-0.476	-0.476	0.000	0.000	0.000	0.000
140	A	219	GLU	-1	-0.899	-0.943	27.061	10.224	10.224	0.000	0.000	0.000	0.000
141	A	220	ALA	0	-0.033	-0.029	29.881	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	221	ARG	1	0.958	0.983	31.724	-8.624	-8.624	0.000	0.000	0.000	0.000
143	A	222	ALA	0	0.051	0.033	30.592	-0.184	-0.184	0.000	0.000	0.000	0.000
144	A	223	ARG	1	0.904	0.950	26.268	-11.862	-11.862	0.000	0.000	0.000	0.000
145	A	224	HIS	0	-0.030	-0.018	29.520	0.278	0.278	0.000	0.000	0.000	0.000
146	A	225	ALA	0	0.029	0.023	32.483	-0.230	-0.230	0.000	0.000	0.000	0.000
147	A	226	TRP	0	-0.032	-0.005	30.818	-0.107	-0.107	0.000	0.000	0.000	0.000
148	A	227	GLN	0	0.005	-0.004	27.730	0.269	0.269	0.000	0.000	0.000	0.000
149	A	228	LEU	0	-0.021	-0.020	21.989	-0.282	-0.282	0.000	0.000	0.000	0.000
150	A	229	THR	0	-0.072	-0.067	26.115	-0.090	-0.090	0.000	0.000	0.000	0.000
151	A	230	GLN	0	-0.002	-0.012	23.608	0.036	0.036	0.000	0.000	0.000	0.000
152	A	231	GLY	0	0.043	0.024	22.870	-0.321	-0.321	0.000	0.000	0.000	0.000
153	A	232	ALA	0	-0.001	0.007	23.908	0.036	0.036	0.000	0.000	0.000	0.000
154	A	233	THR	0	-0.013	-0.001	20.093	-0.206	-0.206	0.000	0.000	0.000	0.000
155	A	234	VAL	0	-0.022	-0.005	19.867	0.704	0.704	0.000	0.000	0.000	0.000
156	A	235	LEU	0	0.011	0.020	14.308	-0.315	-0.315	0.000	0.000	0.000	0.000
157	A	236	GLY	0	0.007	0.009	17.895	0.447	0.447	0.000	0.000	0.000	0.000
158	A	237	LEU	0	-0.022	-0.021	14.753	0.111	0.111	0.000	0.000	0.000	0.000
159	A	238	PHE	0	0.016	0.012	18.824	-0.126	-0.126	0.000	0.000	0.000	0.000
160	A	239	ARG	1	0.777	0.889	18.399	-16.588	-16.588	0.000	0.000	0.000	0.000
161	A	240	VAL	0	0.017	0.010	21.231	-0.637	-0.637	0.000	0.000	0.000	0.000
162	A	241	THR	0	0.034	0.030	21.894	-0.465	-0.465	0.000	0.000	0.000	0.000
163	A	242	PRO	0	-0.026	-0.003	22.660	0.618	0.618	0.000	0.000	0.000	0.000
164	A	243	GLU	-1	-0.830	-0.914	19.248	17.086	17.086	0.000	0.000	0.000	0.000
165	A	244	ILE	0	-0.011	-0.009	22.804	-0.600	-0.600	0.000	0.000	0.000	0.000
166	A	245	PRO	0	-0.004	0.001	24.956	0.186	0.186	0.000	0.000	0.000	0.000
167	A	246	ALA	0	0.024	0.021	26.647	-0.103	-0.103	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:80:ASP)