FMO DATABASE

FMODB ID: 3J7VL

Calculation Name: 1C3G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1C3G

Chain ID: A

ChEMBL ID:

UniProt ID: P25294

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	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	170
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1498815.910301
FMO2-HF: Nuclear repulsion	1433322.469457
FMO2-HF: Total energy	-65493.440844
FMO2-MP2: Total energy	-65689.66639

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:180:GLU)

Summations of interaction energy for fragment #1(A:180: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.
-323.325	-320.182	17.595	-9.652	-11.085	0.111

Interaction energy analysis for fragmet #1(A:180:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.834 / q_NPA : -0.920

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	182	VAL	0	0.059	0.029	2.911	2.800	5.696	0.543	-1.365	-2.073	-0.002
4	A	183	GLN	0	-0.047	-0.042	4.650	-4.841	-4.756	-0.001	-0.009	-0.074	0.000
5	A	184	VAL	0	-0.004	0.008	8.080	0.032	0.032	0.000	0.000	0.000	0.000
6	A	185	ASN	0	0.037	0.018	10.967	-1.629	-1.629	0.000	0.000	0.000	0.000
7	A	186	LEU	0	-0.002	-0.006	14.442	-0.173	-0.173	0.000	0.000	0.000	0.000
8	A	187	PRO	0	0.005	0.002	16.943	-0.713	-0.713	0.000	0.000	0.000	0.000
9	A	188	VAL	0	-0.019	-0.015	20.439	-0.278	-0.278	0.000	0.000	0.000	0.000
10	A	189	SER	0	0.031	0.025	23.204	0.048	0.048	0.000	0.000	0.000	0.000
11	A	190	LEU	0	0.079	0.024	26.857	0.140	0.140	0.000	0.000	0.000	0.000
12	A	191	GLU	-1	-0.757	-0.874	28.910	9.570	9.570	0.000	0.000	0.000	0.000
13	A	192	ASP	-1	-0.900	-0.963	25.879	11.465	11.465	0.000	0.000	0.000	0.000
14	A	193	LEU	0	-0.028	0.002	23.736	-0.071	-0.071	0.000	0.000	0.000	0.000
15	A	194	PHE	0	0.050	0.036	26.888	-0.080	-0.080	0.000	0.000	0.000	0.000
16	A	195	VAL	0	0.033	0.003	30.164	-0.203	-0.203	0.000	0.000	0.000	0.000
17	A	196	GLY	0	-0.033	-0.037	27.144	-0.068	-0.068	0.000	0.000	0.000	0.000
18	A	197	LYS	1	0.908	0.976	26.581	-10.683	-10.683	0.000	0.000	0.000	0.000
19	A	198	LYS	1	1.005	1.009	24.453	-11.341	-11.341	0.000	0.000	0.000	0.000
20	A	199	LYS	1	0.758	0.874	20.630	-12.774	-12.774	0.000	0.000	0.000	0.000
21	A	200	SER	0	0.000	-0.023	21.199	0.403	0.403	0.000	0.000	0.000	0.000
22	A	201	PHE	0	-0.010	0.009	15.078	-0.334	-0.334	0.000	0.000	0.000	0.000
23	A	202	LYS	1	0.986	1.001	17.803	-15.448	-15.448	0.000	0.000	0.000	0.000
24	A	203	ILE	0	0.003	-0.004	11.961	-0.092	-0.092	0.000	0.000	0.000	0.000
25	A	204	GLY	0	-0.036	-0.011	14.078	-0.602	-0.602	0.000	0.000	0.000	0.000
26	A	205	ARG	1	0.829	0.911	10.578	-19.679	-19.679	0.000	0.000	0.000	0.000
27	A	206	LYS	1	0.980	0.991	8.095	-37.194	-37.194	0.000	0.000	0.000	0.000
28	A	207	GLY	0	-0.025	-0.005	11.057	1.665	1.665	0.000	0.000	0.000	0.000
29	A	208	PRO	0	-0.043	-0.018	13.525	0.885	0.885	0.000	0.000	0.000	0.000
30	A	209	HIS	0	0.049	0.017	15.256	-0.066	-0.066	0.000	0.000	0.000	0.000
31	A	210	GLY	0	0.019	0.020	15.396	-0.492	-0.492	0.000	0.000	0.000	0.000
32	A	211	ALA	0	0.064	0.051	15.426	-0.931	-0.931	0.000	0.000	0.000	0.000
33	A	212	SER	0	-0.019	-0.018	14.626	2.096	2.096	0.000	0.000	0.000	0.000
34	A	213	GLU	-1	-0.789	-0.887	14.901	18.789	18.789	0.000	0.000	0.000	0.000
35	A	214	LYS	1	0.935	0.938	15.475	-14.562	-14.562	0.000	0.000	0.000	0.000
36	A	215	THR	0	0.001	0.017	13.084	-1.103	-1.103	0.000	0.000	0.000	0.000
37	A	216	GLN	0	-0.021	-0.024	16.400	0.063	0.063	0.000	0.000	0.000	0.000
38	A	217	ILE	0	-0.058	-0.016	14.245	0.632	0.632	0.000	0.000	0.000	0.000
39	A	218	ASP	-1	-0.764	-0.861	17.583	12.948	12.948	0.000	0.000	0.000	0.000
40	A	219	ILE	0	-0.008	0.007	15.618	0.222	0.222	0.000	0.000	0.000	0.000
41	A	220	GLN	0	0.009	-0.002	19.979	-0.653	-0.653	0.000	0.000	0.000	0.000
42	A	221	LEU	0	-0.036	-0.018	21.130	0.278	0.278	0.000	0.000	0.000	0.000
43	A	222	LYS	1	0.970	1.008	22.633	-13.049	-13.049	0.000	0.000	0.000	0.000
44	A	223	PRO	0	0.019	0.019	25.929	0.255	0.255	0.000	0.000	0.000	0.000
45	A	224	GLY	0	0.014	0.019	28.449	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	225	TRP	0	-0.001	-0.014	19.549	0.397	0.397	0.000	0.000	0.000	0.000
47	A	226	LYS	1	0.915	0.967	23.141	-11.312	-11.312	0.000	0.000	0.000	0.000
48	A	227	ALA	0	0.074	0.040	20.886	0.489	0.489	0.000	0.000	0.000	0.000
49	A	228	GLY	0	0.009	-0.010	17.191	-0.160	-0.160	0.000	0.000	0.000	0.000
50	A	229	THR	0	-0.056	-0.016	16.740	0.745	0.745	0.000	0.000	0.000	0.000
51	A	230	LYS	1	0.957	0.958	11.293	-21.205	-21.205	0.000	0.000	0.000	0.000
52	A	231	ILE	0	0.025	0.016	13.641	-0.901	-0.901	0.000	0.000	0.000	0.000
53	A	232	THR	0	-0.054	-0.041	9.752	0.944	0.944	0.000	0.000	0.000	0.000
54	A	233	TYR	0	-0.012	-0.004	10.622	-1.374	-1.374	0.000	0.000	0.000	0.000
55	A	234	LYS	1	0.991	0.947	6.124	-26.242	-26.242	0.000	0.000	0.000	0.000
56	A	235	ASN	0	-0.012	-0.023	6.960	0.342	0.342	0.000	0.000	0.000	0.000
57	A	236	GLN	0	0.039	0.029	8.249	-1.689	-1.689	0.000	0.000	0.000	0.000
58	A	237	GLY	0	0.002	0.008	7.473	-1.456	-1.456	0.000	0.000	0.000	0.000
59	A	238	ASP	-1	-0.850	-0.942	5.453	39.799	39.799	0.000	0.000	0.000	0.000
60	A	239	TYR	0	0.041	0.014	7.500	-0.793	-0.793	0.000	0.000	0.000	0.000
61	A	240	ASN	0	-0.013	-0.014	7.817	-1.602	-1.602	0.000	0.000	0.000	0.000
62	A	241	PRO	0	-0.028	0.028	5.261	0.770	0.770	0.000	0.000	0.000	0.000
63	A	242	GLN	0	0.045	0.007	7.166	-3.242	-3.242	0.000	0.000	0.000	0.000
64	A	243	THR	0	0.033	0.002	10.000	-2.996	-2.996	0.000	0.000	0.000	0.000
65	A	244	GLY	0	0.007	0.006	9.998	1.485	1.485	0.000	0.000	0.000	0.000
66	A	245	ARG	1	0.930	0.980	7.226	-22.276	-22.276	0.000	0.000	0.000	0.000
67	A	246	ARG	1	0.836	0.891	7.564	-24.530	-24.530	0.000	0.000	0.000	0.000
68	A	247	LYS	1	0.894	0.971	1.920	-127.487	-127.701	17.054	-8.204	-8.637	0.113
69	A	248	THR	0	-0.058	-0.009	4.172	-7.287	-6.911	-0.001	-0.074	-0.301	0.000
70	A	249	LEU	0	0.043	0.027	5.313	3.888	3.888	0.000	0.000	0.000	0.000
71	A	250	GLN	0	0.043	0.021	7.899	-2.026	-2.026	0.000	0.000	0.000	0.000
72	A	251	PHE	0	0.020	0.020	9.335	0.722	0.722	0.000	0.000	0.000	0.000
73	A	252	VAL	0	-0.002	0.003	11.782	-0.551	-0.551	0.000	0.000	0.000	0.000
74	A	253	ILE	0	-0.036	-0.001	14.431	-0.200	-0.200	0.000	0.000	0.000	0.000
75	A	254	GLN	0	0.038	0.020	16.631	-0.627	-0.627	0.000	0.000	0.000	0.000
76	A	255	GLU	-1	-0.838	-0.932	19.869	11.968	11.968	0.000	0.000	0.000	0.000
77	A	256	LYS	1	0.874	0.929	23.559	-12.224	-12.224	0.000	0.000	0.000	0.000
78	A	257	SER	0	0.006	0.006	25.348	-0.168	-0.168	0.000	0.000	0.000	0.000
79	A	258	HIS	0	-0.020	-0.041	28.429	-0.052	-0.052	0.000	0.000	0.000	0.000
80	A	259	PRO	0	-0.018	-0.012	31.533	-0.045	-0.045	0.000	0.000	0.000	0.000
81	A	260	ASN	0	-0.017	0.003	34.784	-0.255	-0.255	0.000	0.000	0.000	0.000
82	A	261	PHE	0	-0.030	-0.014	33.591	-0.120	-0.120	0.000	0.000	0.000	0.000
83	A	262	LYS	1	0.971	0.995	31.516	-8.730	-8.730	0.000	0.000	0.000	0.000
84	A	263	ARG	1	0.813	0.899	25.705	-11.480	-11.480	0.000	0.000	0.000	0.000
85	A	264	ASP	-1	-0.913	-0.940	29.723	10.010	10.010	0.000	0.000	0.000	0.000
86	A	265	GLY	0	0.062	0.016	28.936	-0.175	-0.175	0.000	0.000	0.000	0.000
87	A	266	ASP	-1	-0.935	-0.975	29.630	10.036	10.036	0.000	0.000	0.000	0.000
88	A	267	ASP	-1	-0.934	-0.953	32.046	8.590	8.590	0.000	0.000	0.000	0.000
89	A	268	LEU	0	-0.017	0.011	32.132	0.305	0.305	0.000	0.000	0.000	0.000
90	A	269	ILE	0	0.005	-0.003	34.023	-0.322	-0.322	0.000	0.000	0.000	0.000
91	A	270	TYR	0	0.009	-0.009	36.170	0.184	0.184	0.000	0.000	0.000	0.000
92	A	271	THR	0	-0.042	-0.026	38.639	-0.146	-0.146	0.000	0.000	0.000	0.000
93	A	272	LEU	0	0.016	-0.005	41.018	0.039	0.039	0.000	0.000	0.000	0.000
94	A	273	PRO	0	-0.011	0.003	43.490	-0.097	-0.097	0.000	0.000	0.000	0.000
95	A	274	LEU	0	0.010	0.014	46.204	-0.072	-0.072	0.000	0.000	0.000	0.000
96	A	275	SER	0	0.025	0.003	49.786	0.012	0.012	0.000	0.000	0.000	0.000
97	A	276	PHE	0	0.079	0.029	52.698	-0.051	-0.051	0.000	0.000	0.000	0.000
98	A	277	LYS	1	0.982	1.013	55.009	-5.338	-5.338	0.000	0.000	0.000	0.000
99	A	278	GLU	-1	-0.816	-0.890	52.719	6.037	6.037	0.000	0.000	0.000	0.000
100	A	279	SER	0	-0.114	-0.080	52.729	0.030	0.030	0.000	0.000	0.000	0.000
101	A	280	LEU	0	0.029	0.013	53.966	0.007	0.007	0.000	0.000	0.000	0.000
102	A	281	LEU	0	-0.024	-0.021	57.509	-0.057	-0.057	0.000	0.000	0.000	0.000
103	A	282	GLY	0	0.042	0.045	56.069	-0.053	-0.053	0.000	0.000	0.000	0.000
104	A	283	PHE	0	-0.072	-0.056	50.359	0.032	0.032	0.000	0.000	0.000	0.000
105	A	284	SER	0	0.017	0.004	53.616	-0.034	-0.034	0.000	0.000	0.000	0.000
106	A	285	LYS	1	0.897	0.958	48.481	-6.479	-6.479	0.000	0.000	0.000	0.000
107	A	286	THR	0	0.040	0.022	47.602	-0.038	-0.038	0.000	0.000	0.000	0.000
108	A	287	ILE	0	-0.015	0.014	41.582	0.038	0.038	0.000	0.000	0.000	0.000
109	A	288	GLN	0	-0.051	-0.045	40.081	0.101	0.101	0.000	0.000	0.000	0.000
110	A	289	THR	0	-0.040	-0.039	39.885	0.126	0.126	0.000	0.000	0.000	0.000
111	A	290	ILE	0	0.018	-0.002	32.326	0.084	0.084	0.000	0.000	0.000	0.000
112	A	291	ASP	-1	-0.874	-0.911	35.451	8.027	8.027	0.000	0.000	0.000	0.000
113	A	292	GLY	0	0.054	0.016	37.503	0.089	0.089	0.000	0.000	0.000	0.000
114	A	293	ARG	1	0.908	0.971	40.043	-6.961	-6.961	0.000	0.000	0.000	0.000
115	A	294	THR	0	-0.004	-0.008	42.662	0.076	0.076	0.000	0.000	0.000	0.000
116	A	295	LEU	0	-0.005	0.011	43.510	-0.116	-0.116	0.000	0.000	0.000	0.000
117	A	296	PRO	0	0.020	0.000	46.062	0.064	0.064	0.000	0.000	0.000	0.000
118	A	297	LEU	0	-0.037	-0.014	44.719	0.017	0.017	0.000	0.000	0.000	0.000
119	A	298	SER	0	0.016	-0.008	49.234	-0.098	-0.098	0.000	0.000	0.000	0.000
120	A	299	ARG	1	0.800	0.878	51.665	-5.966	-5.966	0.000	0.000	0.000	0.000
121	A	300	VAL	0	0.057	0.041	54.724	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	301	GLN	0	0.088	0.048	56.992	-0.031	-0.031	0.000	0.000	0.000	0.000
123	A	302	PRO	0	0.054	0.047	56.008	0.124	0.124	0.000	0.000	0.000	0.000
124	A	303	VAL	0	-0.071	-0.037	49.952	0.039	0.039	0.000	0.000	0.000	0.000
125	A	304	GLN	0	0.055	0.031	50.429	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	305	PRO	0	0.022	0.003	49.147	0.157	0.157	0.000	0.000	0.000	0.000
127	A	306	SER	0	-0.035	-0.010	45.852	0.106	0.106	0.000	0.000	0.000	0.000
128	A	307	GLN	0	-0.002	0.004	45.592	0.057	0.057	0.000	0.000	0.000	0.000
129	A	308	THR	0	-0.036	-0.027	41.820	0.147	0.147	0.000	0.000	0.000	0.000
130	A	309	SER	0	-0.043	0.010	44.767	-0.149	-0.149	0.000	0.000	0.000	0.000
131	A	310	THR	0	0.000	-0.003	42.996	0.181	0.181	0.000	0.000	0.000	0.000
132	A	311	TYR	0	0.045	0.016	42.791	-0.205	-0.205	0.000	0.000	0.000	0.000
133	A	312	PRO	0	0.035	-0.028	42.045	0.201	0.201	0.000	0.000	0.000	0.000
134	A	313	GLY	0	0.046	0.028	39.897	-0.126	-0.126	0.000	0.000	0.000	0.000
135	A	314	GLN	0	-0.084	-0.043	39.734	0.061	0.061	0.000	0.000	0.000	0.000
136	A	315	GLY	0	0.026	0.018	35.953	0.091	0.091	0.000	0.000	0.000	0.000
137	A	316	MET	0	-0.035	-0.032	28.836	-0.082	-0.082	0.000	0.000	0.000	0.000
138	A	317	PRO	0	0.001	0.021	30.827	-0.125	-0.125	0.000	0.000	0.000	0.000
139	A	318	THR	0	0.007	-0.013	30.949	0.320	0.320	0.000	0.000	0.000	0.000
140	A	319	PRO	0	-0.027	-0.027	26.371	-0.034	-0.034	0.000	0.000	0.000	0.000
141	A	320	LYS	1	0.943	0.981	28.534	-8.984	-8.984	0.000	0.000	0.000	0.000
142	A	321	ASN	0	0.020	0.003	30.065	-0.043	-0.043	0.000	0.000	0.000	0.000
143	A	322	PRO	0	0.026	0.037	31.155	-0.200	-0.200	0.000	0.000	0.000	0.000
144	A	323	SER	0	0.025	0.003	33.178	-0.106	-0.106	0.000	0.000	0.000	0.000
145	A	324	GLN	0	-0.072	-0.029	35.994	-0.318	-0.318	0.000	0.000	0.000	0.000
146	A	325	ARG	1	0.857	0.943	35.126	-7.971	-7.971	0.000	0.000	0.000	0.000
147	A	326	GLY	0	0.053	0.024	35.055	-0.172	-0.172	0.000	0.000	0.000	0.000
148	A	327	ASN	0	-0.012	0.021	36.151	-0.239	-0.239	0.000	0.000	0.000	0.000
149	A	328	LEU	0	0.067	0.040	37.356	0.213	0.213	0.000	0.000	0.000	0.000
150	A	329	ILE	0	-0.034	-0.022	38.201	-0.253	-0.253	0.000	0.000	0.000	0.000
151	A	330	VAL	0	0.020	0.020	39.821	0.163	0.163	0.000	0.000	0.000	0.000
152	A	331	LYS	1	0.965	0.977	37.497	-8.308	-8.308	0.000	0.000	0.000	0.000
153	A	332	TYR	0	0.043	-0.011	43.140	0.022	0.022	0.000	0.000	0.000	0.000
154	A	333	LYS	1	0.913	0.954	42.910	-7.288	-7.288	0.000	0.000	0.000	0.000
155	A	334	VAL	0	-0.018	-0.012	45.763	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	335	ASP	-1	-0.927	-0.962	49.445	6.267	6.267	0.000	0.000	0.000	0.000
157	A	336	TYR	0	0.013	-0.007	50.446	-0.152	-0.152	0.000	0.000	0.000	0.000
158	A	337	PRO	0	-0.001	0.006	53.194	0.051	0.051	0.000	0.000	0.000	0.000
159	A	338	ILE	0	0.009	0.007	52.114	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	339	SER	0	-0.036	-0.085	55.321	-0.056	-0.056	0.000	0.000	0.000	0.000
161	A	340	LEU	0	0.006	0.110	58.954	-0.038	-0.038	0.000	0.000	0.000	0.000
162	A	341	ASN	0	0.036	0.008	61.358	-0.078	-0.078	0.000	0.000	0.000	0.000
163	A	342	ASP	-1	-0.795	-0.903	64.188	4.665	4.665	0.000	0.000	0.000	0.000
164	A	343	ALA	0	0.001	-0.020	67.646	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	344	GLN	0	-0.006	0.003	61.613	0.059	0.059	0.000	0.000	0.000	0.000
166	A	345	LYS	1	0.915	0.936	63.133	-5.060	-5.060	0.000	0.000	0.000	0.000
167	A	346	ARG	1	0.846	0.931	65.227	-4.613	-4.613	0.000	0.000	0.000	0.000
168	A	347	ALA	0	0.008	-0.001	66.334	0.004	0.004	0.000	0.000	0.000	0.000
169	A	348	ILE	0	-0.047	-0.023	61.246	0.005	0.005	0.000	0.000	0.000	0.000
170	A	349	ASP	-1	-0.947	-0.955	64.716	4.780	4.780	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:180:GLU)