FMO DATABASE

FMODB ID: 66Z9Z

Calculation Name: 1J7G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J7G

Chain ID: A

ChEMBL ID:

UniProt ID: P44814

Base Structure: X-ray

Registration Date: 2023-03-13

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	144
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1294155.076774
FMO2-HF: Nuclear repulsion	1238717.145627
FMO2-HF: Total energy	-55437.931147
FMO2-MP2: Total energy	-55600.255627

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:1:MET)

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

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.
-47.974	-36.52	41.24	-18.265	-34.425	-0.134

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.060 / q_NPA : -0.024

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	3	ALA	0	0.014	0.004	3.801	-0.608	1.101	-0.011	-0.813	-0.886	0.001
4	A	4	LEU	0	-0.032	-0.002	5.680	0.197	0.197	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.008	-0.003	9.255	0.095	0.095	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.012	-0.005	11.435	-0.083	-0.083	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.825	0.903	15.169	-0.154	-0.154	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.040	-0.013	17.820	-0.052	-0.052	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.032	0.009	20.148	0.028	0.028	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.027	-0.018	22.418	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.020	-0.012	18.427	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.834	0.888	20.003	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.026	0.009	16.152	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.779	-0.836	19.520	0.039	0.039	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.019	-0.010	20.213	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.850	0.911	22.893	0.140	0.140	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.020	0.019	26.153	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.946	-0.956	26.468	0.021	0.021	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.080	-0.075	22.939	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.012	0.008	18.338	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.034	0.029	19.128	0.030	0.030	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.908	0.932	20.176	-0.175	-0.175	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.010	0.021	16.814	0.030	0.030	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.009	0.008	20.725	-0.042	-0.042	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.898	0.932	21.283	-0.269	-0.269	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.040	0.018	18.297	0.034	0.034	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.034	-0.008	12.827	-0.034	-0.034	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.028	0.025	13.387	0.045	0.045	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.032	-0.031	7.717	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.015	0.015	9.332	0.035	0.035	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.013	-0.002	3.049	-1.202	-0.432	0.208	-0.178	-0.800	0.000
32	A	32	GLY	0	-0.004	0.007	4.455	0.107	0.274	-0.001	-0.027	-0.139	0.000
33	A	33	VAL	0	-0.026	-0.001	2.244	-4.928	-1.940	2.621	-2.130	-3.480	-0.011
34	A	34	GLU	-1	-0.884	-0.972	2.006	-13.425	-12.432	6.726	-3.628	-4.090	-0.046
35	A	35	LYS	1	0.871	0.917	4.311	1.783	1.899	-0.001	-0.006	-0.109	0.000
36	A	36	GLU	-1	-0.909	-0.961	4.926	-1.991	-1.917	-0.001	-0.003	-0.069	0.000
37	A	37	ASP	-1	-0.744	-0.855	1.851	-21.082	-22.910	16.928	-6.819	-8.281	-0.085
38	A	38	ASN	0	-0.026	-0.031	3.292	0.598	1.022	0.012	-0.114	-0.321	0.000
39	A	39	ARG	1	0.881	0.917	2.998	-1.551	-0.655	0.222	-0.464	-0.654	-0.005
40	A	40	GLU	-1	-0.815	-0.882	4.876	1.401	1.505	-0.001	-0.003	-0.099	0.000
41	A	41	LYS	1	0.850	0.920	2.475	-2.676	0.216	2.824	-1.820	-3.896	0.012
42	A	42	ALA	0	0.052	0.021	2.148	1.386	2.617	3.777	-1.938	-3.071	0.000
43	A	43	ASP	-1	-0.801	-0.894	3.456	2.565	0.778	0.084	2.095	-0.391	-0.001
44	A	44	LYS	1	0.861	0.915	6.820	-1.962	-1.962	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.009	-0.003	2.352	-2.082	-1.684	2.964	-0.669	-2.693	-0.001
46	A	46	ALA	0	0.048	0.024	5.564	-1.145	-1.145	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.872	-0.906	7.705	0.869	0.869	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.866	0.924	7.350	-1.807	-1.807	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.004	-0.014	7.526	-0.395	-0.395	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.006	0.008	10.386	-0.275	-0.275	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.073	-0.052	13.114	-0.326	-0.326	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.000	0.010	12.382	-0.102	-0.102	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.856	0.939	14.710	-0.570	-0.570	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.030	-0.005	15.382	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.003	-0.003	17.210	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.008	-0.026	21.528	0.011	0.011	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.795	-0.885	25.244	0.220	0.220	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.952	-0.986	27.643	0.177	0.177	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.087	-0.046	30.628	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.867	-0.906	27.938	0.147	0.147	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.910	0.966	27.386	-0.165	-0.165	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.035	0.018	20.812	0.014	0.014	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.041	-0.051	21.935	0.041	0.041	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.021	-0.003	22.032	0.032	0.032	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.033	0.036	16.889	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.044	0.000	14.758	-0.055	-0.055	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.003	-0.001	16.626	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.008	-0.010	19.401	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.026	0.003	20.791	-0.043	-0.043	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.064	-0.028	22.454	-0.055	-0.055	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.022	0.022	20.331	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.837	-0.930	17.933	0.360	0.360	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.029	-0.021	10.899	0.038	0.038	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.000	0.018	14.053	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.010	-0.001	8.550	-0.040	-0.040	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.030	0.002	10.132	-0.083	-0.083	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.017	0.009	8.540	-0.125	-0.125	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.015	0.017	8.202	-0.105	-0.105	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.060	0.017	8.303	-0.309	-0.309	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.069	-0.054	9.042	-0.221	-0.221	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.025	-0.004	6.591	0.088	0.088	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.039	0.031	5.525	-0.227	-0.227	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.057	-0.022	7.000	0.217	0.217	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.899	-0.951	10.130	-1.182	-1.182	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.041	0.005	12.525	0.063	0.063	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.016	0.009	13.435	0.149	0.149	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.942	0.966	17.276	0.456	0.456	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.001	0.014	19.979	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.026	0.004	22.050	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.948	0.968	19.714	0.422	0.422	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.004	0.027	14.857	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.003	0.000	14.601	0.007	0.007	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.090	0.008	11.142	-0.053	-0.053	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.026	0.003	11.318	-0.215	-0.215	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.879	0.940	6.394	2.243	2.243	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.025	0.027	6.751	-0.771	-0.771	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.015	0.007	6.104	0.365	0.365	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.026	0.001	8.193	0.308	0.308	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.045	0.001	9.365	-0.122	-0.122	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.012	0.011	10.454	0.063	0.063	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.044	0.027	5.250	0.119	0.119	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.021	-0.006	5.666	-0.124	-0.124	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.006	-0.008	6.594	0.373	0.373	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.861	-0.911	7.384	-0.170	-0.170	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.004	-0.015	2.310	-0.233	-0.339	2.549	-0.450	-1.992	-0.003
106	A	106	TYR	0	-0.012	0.005	4.624	1.649	1.924	0.001	-0.027	-0.249	0.000
107	A	107	GLU	-1	-0.864	-0.950	6.779	0.753	0.753	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.102	-0.069	4.816	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.042	0.009	3.934	-0.740	-0.104	0.058	-0.165	-0.530	0.000
110	A	110	ILE	0	0.013	0.010	6.350	-0.280	-0.288	-0.001	-0.002	0.011	0.000
111	A	111	GLN	0	-0.004	-0.008	9.882	-0.138	-0.138	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.823	0.921	7.898	-1.784	-1.784	0.000	0.000	0.000	0.000
113	A	113	CYS	0	-0.089	-0.045	9.567	-0.186	-0.186	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.045	0.022	11.194	-0.183	-0.183	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.913	-0.942	12.246	0.938	0.938	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.766	0.868	15.076	-0.880	-0.880	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.007	0.012	15.276	-0.045	-0.045	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.005	0.020	16.784	0.024	0.024	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.014	-0.025	13.172	0.043	0.043	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.019	0.015	15.906	-0.056	-0.056	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.033	-0.026	13.075	0.090	0.090	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.033	0.017	13.830	-0.072	-0.072	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.012	-0.020	15.416	0.073	0.073	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.062	0.012	8.888	-0.073	-0.073	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.067	-0.039	13.215	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.002	0.023	15.142	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.875	-0.927	17.052	-0.187	-0.187	0.000	0.000	0.000	0.000
128	A	128	MET	0	0.004	0.022	13.786	0.071	0.071	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.029	-0.018	19.136	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.007	-0.006	15.611	0.032	0.032	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.017	0.000	18.915	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.014	-0.019	17.489	0.032	0.032	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.022	-0.002	21.032	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.002	-0.011	18.278	0.045	0.045	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.850	-0.910	21.144	0.144	0.144	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.028	0.026	22.342	0.020	0.020	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.024	-0.016	21.054	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.017	-0.016	18.093	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.004	-0.003	14.502	0.035	0.035	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.016	-0.008	13.124	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	TRP	0	0.056	0.023	7.309	0.110	0.110	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.023	0.004	7.897	0.108	0.108	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.030	0.005	4.594	-0.633	-0.391	-0.001	-0.060	-0.180	0.000
144	A	144	VAL	0	0.015	0.032	2.334	-0.490	0.778	2.283	-1.044	-2.506	0.005

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