FMO DATABASE

FMODB ID: 76YYK

Calculation Name: 1U69-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1U69

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I0C1

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	156
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1380537.953359
FMO2-HF: Nuclear repulsion	1319645.491892
FMO2-HF: Total energy	-60892.461467
FMO2-MP2: Total energy	-61066.612237

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:3:SER)

Summations of interaction energy for fragment #1(A:3: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.
-8.301	-3.727	3.889	-3.603	-4.859	-0.01

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : -0.005

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	5	ASN	0	-0.013	-0.016	2.895	-0.894	0.779	0.049	-0.701	-1.021	0.002
4	A	6	THR	0	0.004	0.012	2.930	-4.802	-2.592	0.292	-1.128	-1.374	-0.011
5	A	7	ILE	0	0.026	0.017	4.409	1.014	1.073	-0.001	-0.013	-0.045	0.000
6	A	8	CYS	0	-0.048	-0.017	7.872	-0.030	-0.030	0.000	0.000	0.000	0.000
7	A	9	LEU	0	0.030	0.023	10.017	0.210	0.210	0.000	0.000	0.000	0.000
8	A	10	TRP	0	-0.013	-0.008	13.280	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	11	TYR	0	0.008	0.001	14.125	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.877	-0.947	18.698	-0.368	-0.368	0.000	0.000	0.000	0.000
11	A	13	SER	0	-0.045	-0.036	21.217	0.038	0.038	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.067	0.038	20.193	0.027	0.027	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.023	-0.005	14.869	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.021	-0.014	15.915	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.830	-0.901	17.323	-0.321	-0.321	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.041	0.026	16.691	0.019	0.019	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.005	-0.004	12.952	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.053	-0.052	14.552	0.032	0.032	0.000	0.000	0.000	0.000
19	A	21	PHE	0	0.036	0.029	17.037	0.027	0.027	0.000	0.000	0.000	0.000
20	A	22	TYR	0	-0.053	-0.052	13.411	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.054	-0.029	13.890	0.031	0.031	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.949	-0.960	15.171	-0.193	-0.193	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.055	-0.005	18.088	0.050	0.050	0.000	0.000	0.000	0.000
24	A	26	PHE	0	0.019	-0.012	15.087	0.038	0.038	0.000	0.000	0.000	0.000
25	A	27	PRO	0	0.030	0.019	16.268	0.016	0.016	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.942	-0.977	11.698	0.009	0.009	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.031	-0.022	11.091	-0.147	-0.147	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.026	-0.013	10.553	0.128	0.128	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.035	0.022	10.212	-0.247	-0.247	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.091	-0.049	6.052	0.211	0.211	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.012	0.003	9.414	0.232	0.232	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.018	0.017	11.201	-0.196	-0.196	0.000	0.000	0.000	0.000
33	A	35	HIS	1	0.777	0.863	8.646	0.724	0.724	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.922	0.953	13.955	0.175	0.175	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.010	0.014	17.011	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	38	PRO	0	0.002	-0.005	17.251	0.034	0.034	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.052	0.024	20.181	0.032	0.032	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.876	-0.935	22.346	-0.218	-0.218	0.000	0.000	0.000	0.000
39	A	41	TYR	0	-0.091	-0.061	19.610	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	42	PRO	0	-0.037	-0.031	22.516	0.011	0.011	0.000	0.000	0.000	0.000
41	A	43	SER	0	-0.014	0.000	21.593	0.009	0.009	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.000	0.006	22.818	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.947	0.976	23.831	0.190	0.190	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.923	-0.954	22.812	-0.162	-0.162	0.000	0.000	0.000	0.000
45	A	47	GLY	0	-0.042	-0.020	21.820	0.017	0.017	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.848	-0.913	21.815	-0.257	-0.257	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.062	-0.040	16.347	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	50	LEU	0	0.038	0.041	14.941	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.004	-0.023	10.967	-0.050	-0.050	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.007	0.002	12.004	0.163	0.163	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.857	-0.884	5.702	-1.340	-1.340	0.000	0.000	0.000	0.000
52	A	54	PHE	0	0.022	-0.005	7.673	0.461	0.461	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.951	0.982	5.643	-0.670	-0.670	0.000	0.000	0.000	0.000
54	A	56	VAL	0	0.045	0.013	7.433	0.364	0.364	0.000	0.000	0.000	0.000
55	A	57	MET	0	0.016	0.031	9.879	-0.063	-0.063	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.034	0.019	8.011	0.054	0.054	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.042	-0.018	6.351	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	60	PRO	0	-0.044	-0.013	1.912	-2.207	-1.781	3.550	-1.654	-2.321	-0.001
59	A	61	CYS	0	0.006	0.001	3.946	0.202	0.408	-0.001	-0.107	-0.098	0.000
60	A	62	LEU	0	-0.004	-0.012	6.928	-0.062	-0.062	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.028	0.027	8.631	0.165	0.165	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.017	-0.023	12.435	0.045	0.045	0.000	0.000	0.000	0.000
63	A	65	ASN	0	0.000	-0.014	14.428	0.034	0.034	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.052	0.027	18.091	0.036	0.036	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.017	0.018	19.690	0.042	0.042	0.000	0.000	0.000	0.000
66	A	68	PRO	0	-0.009	-0.011	22.357	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.070	-0.020	22.976	0.013	0.013	0.000	0.000	0.000	0.000
68	A	70	PHE	0	-0.005	-0.007	20.486	0.017	0.017	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.933	0.963	22.346	0.342	0.342	0.000	0.000	0.000	0.000
70	A	72	HIS	0	-0.005	0.002	16.366	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.007	-0.018	21.002	0.041	0.041	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.850	-0.930	21.068	-0.400	-0.400	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.072	-0.019	21.074	0.002	0.002	0.000	0.000	0.000	0.000
74	A	76	PHE	0	-0.041	-0.015	13.096	-0.037	-0.037	0.000	0.000	0.000	0.000
75	A	77	SER	0	0.015	0.005	17.307	0.057	0.057	0.000	0.000	0.000	0.000
76	A	78	PHE	0	-0.014	0.012	10.760	-0.085	-0.085	0.000	0.000	0.000	0.000
77	A	79	GLN	0	-0.055	-0.034	15.827	0.075	0.075	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.001	0.000	15.902	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.022	-0.008	17.814	0.032	0.032	0.000	0.000	0.000	0.000
80	A	82	THR	0	-0.018	-0.022	19.731	0.004	0.004	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.845	-0.929	22.421	-0.057	-0.057	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.902	-0.943	24.813	-0.071	-0.071	0.000	0.000	0.000	0.000
83	A	85	GLN	0	-0.026	-0.018	26.998	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.019	0.016	28.481	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.889	-0.954	20.596	-0.167	-0.167	0.000	0.000	0.000	0.000
86	A	88	THR	0	-0.027	-0.031	24.282	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.797	-0.906	25.759	-0.149	-0.149	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.826	0.922	20.295	0.180	0.180	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.016	-0.014	19.420	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	92	TRP	0	-0.009	-0.010	22.950	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	93	ASN	0	0.020	0.000	25.159	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.009	0.020	22.771	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.048	-0.026	20.059	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.002	-0.006	23.263	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.881	-0.943	26.804	-0.180	-0.180	0.000	0.000	0.000	0.000
96	A	98	ASN	0	-0.099	-0.036	22.821	0.030	0.030	0.000	0.000	0.000	0.000
97	A	99	GLY	0	-0.054	-0.042	25.330	-0.026	-0.026	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.011	0.019	25.816	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.970	-0.990	26.418	-0.219	-0.219	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.910	-0.957	27.081	-0.200	-0.200	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.035	-0.021	27.388	0.005	0.005	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.024	0.008	29.334	0.015	0.015	0.000	0.000	0.000	0.000
103	A	105	CYS	0	-0.044	-0.031	28.256	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.054	0.025	26.037	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	107	TRP	0	-0.053	-0.019	22.520	-0.041	-0.041	0.000	0.000	0.000	0.000
106	A	108	CYS	0	-0.036	-0.004	23.415	0.020	0.020	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.923	0.959	22.776	0.288	0.288	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.666	-0.822	18.751	-0.549	-0.549	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.893	0.952	22.374	0.304	0.304	0.000	0.000	0.000	0.000
110	A	112	TRP	0	-0.089	-0.047	19.704	0.001	0.001	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.019	-0.010	21.518	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.048	-0.019	16.119	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	115	SER	0	0.019	0.004	19.659	0.063	0.063	0.000	0.000	0.000	0.000
114	A	116	TRP	0	-0.048	-0.032	14.147	-0.079	-0.079	0.000	0.000	0.000	0.000
115	A	117	GLN	0	0.025	0.001	19.512	0.075	0.075	0.000	0.000	0.000	0.000
116	A	118	ILE	0	-0.033	-0.008	20.216	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	119	THR	0	-0.017	-0.018	21.789	0.023	0.023	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.022	0.020	22.804	0.003	0.003	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.964	0.959	18.324	0.102	0.102	0.000	0.000	0.000	0.000
120	A	122	VAL	0	0.046	0.028	24.542	0.002	0.002	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.011	-0.010	26.977	0.007	0.007	0.000	0.000	0.000	0.000
122	A	124	SER	0	0.006	-0.008	23.756	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.974	-0.986	25.868	-0.069	-0.069	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.031	-0.004	27.754	0.007	0.007	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.000	-0.018	28.271	0.007	0.007	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.023	-0.004	26.680	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	129	SER	0	0.003	0.019	28.799	0.013	0.013	0.000	0.000	0.000	0.000
128	A	130	PRO	0	-0.019	-0.020	31.662	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.900	-0.943	33.979	-0.058	-0.058	0.000	0.000	0.000	0.000
130	A	132	ARG	1	0.987	0.971	32.627	0.087	0.087	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.004	-0.003	36.692	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.011	0.008	36.897	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.029	0.022	32.848	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.874	0.954	34.058	0.115	0.115	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.861	0.927	36.457	0.065	0.065	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.028	0.021	33.034	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	139	PHE	0	-0.004	-0.008	29.538	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.918	-0.981	33.583	-0.130	-0.130	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.005	0.005	35.800	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	142	MET	0	0.006	0.013	29.486	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	143	MET	0	-0.019	-0.010	32.928	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	144	THR	0	-0.117	-0.059	34.641	0.003	0.003	0.000	0.000	0.000	0.000
143	A	145	MET	0	-0.050	0.006	32.338	0.003	0.003	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.070	0.048	31.155	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	147	ARG	1	0.901	0.962	28.551	0.134	0.134	0.000	0.000	0.000	0.000
146	A	148	ILE	0	-0.002	-0.007	27.576	0.013	0.013	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.834	-0.920	30.040	-0.095	-0.095	0.000	0.000	0.000	0.000
148	A	150	ILE	0	0.041	-0.002	27.989	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.059	0.034	32.052	0.005	0.005	0.000	0.000	0.000	0.000
150	A	152	THR	0	-0.130	-0.087	35.683	0.009	0.009	0.000	0.000	0.000	0.000
151	A	153	ILE	0	0.027	0.022	31.393	0.003	0.003	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.906	-0.957	33.426	-0.063	-0.063	0.000	0.000	0.000	0.000
153	A	155	LYS	1	0.837	0.920	35.746	0.082	0.082	0.000	0.000	0.000	0.000
154	A	156	ALA	0	-0.001	0.013	37.150	0.004	0.004	0.000	0.000	0.000	0.000
155	A	157	PHE	0	0.001	0.008	34.210	0.003	0.003	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.944	0.983	37.320	0.050	0.050	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)