FMO DATABASE

FMODB ID: 6YZZZ

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	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	156
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1384152.019961
FMO2-HF: Nuclear repulsion	1323258.972944
FMO2-HF: Total energy	-60893.047017
FMO2-MP2: Total energy	-61067.330096

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.
-12.259	-6.514	3.804	-3.838	-5.711	-0.016

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 : 0.024 / q_NPA : 0.001

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	-0.018	-0.019	3.292	-1.111	0.813	0.005	-0.888	-1.041	0.002
4	A	6	THR	0	0.031	0.017	2.609	-6.678	-4.456	2.338	-1.837	-2.724	-0.022
5	A	7	ILE	0	0.016	0.012	4.094	0.897	0.962	0.002	-0.024	-0.042	0.000
6	A	8	CYS	0	-0.059	-0.016	7.621	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	9	LEU	0	0.025	0.017	9.758	0.269	0.269	0.000	0.000	0.000	0.000
8	A	10	TRP	0	0.011	-0.001	13.082	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	11	TYR	0	0.002	0.008	13.620	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.835	-0.927	18.459	-0.433	-0.433	0.000	0.000	0.000	0.000
11	A	13	SER	0	-0.028	-0.024	21.039	0.045	0.045	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.028	0.013	20.103	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.004	0.003	14.397	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.009	-0.011	15.046	-0.061	-0.061	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.800	-0.868	16.320	-0.370	-0.370	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.041	0.029	15.863	0.026	0.026	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.006	-0.005	11.975	0.013	0.013	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.056	-0.050	13.623	0.034	0.034	0.000	0.000	0.000	0.000
19	A	21	PHE	0	0.031	0.017	16.208	0.039	0.039	0.000	0.000	0.000	0.000
20	A	22	TYR	0	-0.042	-0.047	12.984	0.017	0.017	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.037	-0.021	13.651	0.056	0.056	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.942	-0.958	15.036	-0.219	-0.219	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.034	0.003	18.090	0.053	0.053	0.000	0.000	0.000	0.000
24	A	26	PHE	0	0.028	-0.003	15.226	0.053	0.053	0.000	0.000	0.000	0.000
25	A	27	PRO	0	0.038	0.021	16.363	0.008	0.008	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.814	-0.888	11.036	0.311	0.311	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.008	-0.006	11.256	-0.059	-0.059	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.003	-0.004	10.331	0.087	0.087	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.026	0.019	9.588	-0.259	-0.259	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.080	-0.034	5.173	0.226	0.226	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.007	-0.007	9.033	0.235	0.235	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.030	0.021	10.476	-0.162	-0.162	0.000	0.000	0.000	0.000
33	A	35	HIS	1	0.777	0.870	8.903	1.576	1.576	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.902	0.940	14.362	0.430	0.430	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.023	0.025	17.744	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	38	PRO	0	-0.027	-0.017	18.064	0.044	0.044	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.057	0.020	20.990	0.042	0.042	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.884	-0.937	22.953	-0.335	-0.335	0.000	0.000	0.000	0.000
39	A	41	TYR	0	-0.074	-0.052	19.397	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	42	PRO	0	-0.037	-0.040	22.581	0.010	0.010	0.000	0.000	0.000	0.000
41	A	43	SER	0	-0.031	-0.006	20.878	0.020	0.020	0.000	0.000	0.000	0.000
42	A	44	GLY	0	-0.012	0.002	22.685	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.954	0.970	23.665	0.286	0.286	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.919	-0.956	23.257	-0.318	-0.318	0.000	0.000	0.000	0.000
45	A	47	GLY	0	-0.020	-0.001	22.242	0.025	0.025	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.845	-0.911	21.941	-0.401	-0.401	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.073	-0.041	16.285	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	50	LEU	0	0.042	0.041	14.950	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.006	-0.027	10.976	-0.092	-0.092	0.000	0.000	0.000	0.000
50	A	52	VAL	0	-0.016	-0.010	11.165	0.149	0.149	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.861	-0.895	5.477	-3.620	-3.620	0.000	0.000	0.000	0.000
52	A	54	PHE	0	0.022	-0.012	6.686	0.561	0.561	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.785	0.873	5.878	-1.030	-1.030	0.000	0.000	0.000	0.000
54	A	56	VAL	0	0.048	0.016	7.440	0.152	0.152	0.000	0.000	0.000	0.000
55	A	57	MET	0	0.001	0.024	10.408	0.044	0.044	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.011	0.013	9.043	0.036	0.036	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.030	-0.018	7.234	0.460	0.460	0.000	0.000	0.000	0.000
58	A	60	PRO	0	-0.018	0.005	2.432	-2.395	-0.926	1.460	-1.079	-1.850	0.004
59	A	61	CYS	0	-0.017	-0.009	4.280	-0.260	-0.195	-0.001	-0.010	-0.054	0.000
60	A	62	LEU	0	-0.008	-0.015	6.195	-0.536	-0.536	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.049	0.034	8.320	0.317	0.317	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.011	-0.023	12.038	-0.058	-0.058	0.000	0.000	0.000	0.000
63	A	65	ASN	0	-0.006	0.002	14.044	0.072	0.072	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.034	0.017	17.714	0.050	0.050	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.015	0.017	19.269	0.056	0.056	0.000	0.000	0.000	0.000
66	A	68	PRO	0	-0.002	0.004	22.366	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.038	-0.012	22.982	0.024	0.024	0.000	0.000	0.000	0.000
68	A	70	PHE	0	-0.031	-0.013	19.852	0.025	0.025	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.887	0.930	22.344	0.367	0.367	0.000	0.000	0.000	0.000
70	A	72	HIS	0	-0.004	0.009	16.128	0.009	0.009	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.002	-0.006	20.824	0.052	0.052	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.764	-0.873	20.938	-0.353	-0.353	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.066	-0.021	21.213	0.011	0.011	0.000	0.000	0.000	0.000
74	A	76	PHE	0	-0.049	-0.021	12.636	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	77	SER	0	0.045	0.023	16.931	0.043	0.043	0.000	0.000	0.000	0.000
76	A	78	PHE	0	-0.008	0.011	10.505	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	79	GLN	0	-0.049	-0.038	15.621	0.067	0.067	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.008	-0.004	16.498	0.021	0.021	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.002	-0.002	18.386	0.013	0.013	0.000	0.000	0.000	0.000
80	A	82	THR	0	0.036	0.023	20.207	0.017	0.017	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.877	-0.933	22.663	0.070	0.070	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.864	-0.933	25.293	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	85	GLN	0	-0.017	-0.021	27.241	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.008	-0.004	29.099	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.898	-0.965	21.076	-0.046	-0.046	0.000	0.000	0.000	0.000
86	A	88	THR	0	-0.046	-0.032	24.559	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.765	-0.874	25.905	-0.107	-0.107	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.811	0.908	20.427	0.115	0.115	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.034	-0.021	19.851	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	92	TRP	0	-0.044	-0.037	23.136	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	93	ASN	0	0.002	-0.003	25.471	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.029	0.027	23.255	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.047	-0.027	20.278	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.007	0.002	23.341	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.892	-0.954	26.927	-0.165	-0.165	0.000	0.000	0.000	0.000
96	A	98	ASN	0	-0.101	-0.035	22.116	0.015	0.015	0.000	0.000	0.000	0.000
97	A	99	GLY	0	-0.042	-0.036	25.181	-0.026	-0.026	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.021	0.023	25.689	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.912	-0.942	26.357	-0.235	-0.235	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.867	-0.927	27.079	-0.157	-0.157	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.039	-0.022	27.513	0.001	0.001	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.032	0.014	29.486	0.012	0.012	0.000	0.000	0.000	0.000
103	A	105	CYS	0	-0.077	-0.058	28.357	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.057	0.028	26.250	0.000	0.000	0.000	0.000	0.000	0.000
105	A	107	TRP	0	-0.068	-0.024	21.950	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	108	CYS	0	-0.036	-0.006	23.574	0.012	0.012	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.797	0.861	22.713	0.258	0.258	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.681	-0.822	18.596	-0.516	-0.516	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.863	0.924	22.283	0.351	0.351	0.000	0.000	0.000	0.000
110	A	112	TRP	0	-0.109	-0.057	19.058	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.012	-0.005	21.424	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.051	-0.021	15.759	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	115	SER	0	0.000	-0.018	19.520	0.027	0.027	0.000	0.000	0.000	0.000
114	A	116	TRP	0	-0.067	-0.053	14.011	-0.050	-0.050	0.000	0.000	0.000	0.000
115	A	117	GLN	0	0.006	0.002	19.546	0.068	0.068	0.000	0.000	0.000	0.000
116	A	118	ILE	0	-0.022	-0.002	20.391	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	119	THR	0	0.020	-0.001	22.386	0.006	0.006	0.000	0.000	0.000	0.000
118	A	120	PRO	0	-0.009	0.004	23.389	0.015	0.015	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.881	0.936	19.117	-0.058	-0.058	0.000	0.000	0.000	0.000
120	A	122	VAL	0	0.059	0.025	25.116	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	123	LEU	0	0.002	0.001	27.456	0.002	0.002	0.000	0.000	0.000	0.000
122	A	124	SER	0	0.022	0.003	22.997	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.950	-0.979	26.036	0.047	0.047	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.031	-0.011	27.917	0.002	0.002	0.000	0.000	0.000	0.000
125	A	127	ILE	0	-0.001	-0.022	28.556	0.002	0.002	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.019	-0.001	26.843	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.011	0.020	28.977	0.013	0.013	0.000	0.000	0.000	0.000
128	A	130	PRO	0	0.025	0.009	32.346	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.838	-0.913	34.621	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	132	ARG	1	0.907	0.913	32.650	0.004	0.004	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.024	0.002	36.757	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.002	-0.004	36.874	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.021	0.017	33.003	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.817	0.911	34.279	0.055	0.055	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.854	0.927	36.605	0.008	0.008	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.020	0.010	32.989	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	139	PHE	0	0.019	0.002	30.154	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.839	-0.929	33.639	-0.078	-0.078	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.014	0.001	35.684	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	142	MET	0	0.038	0.028	29.260	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	143	MET	0	-0.025	-0.004	32.784	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	144	THR	0	-0.130	-0.066	34.668	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	145	MET	0	-0.044	0.014	32.535	0.002	0.002	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.072	0.043	31.037	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	147	ARG	1	0.891	0.945	29.084	0.090	0.090	0.000	0.000	0.000	0.000
146	A	148	ILE	0	-0.006	-0.008	27.827	0.012	0.012	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.803	-0.890	30.504	-0.046	-0.046	0.000	0.000	0.000	0.000
148	A	150	ILE	0	0.054	0.009	28.883	0.004	0.004	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.039	0.023	32.752	0.006	0.006	0.000	0.000	0.000	0.000
150	A	152	THR	0	-0.085	-0.080	36.393	0.007	0.007	0.000	0.000	0.000	0.000
151	A	153	ILE	0	0.016	0.022	31.540	0.002	0.002	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.853	-0.916	34.483	0.007	0.007	0.000	0.000	0.000	0.000
153	A	155	LYS	1	0.826	0.911	36.306	0.038	0.038	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.011	0.026	37.474	0.003	0.003	0.000	0.000	0.000	0.000
155	A	157	PHE	0	-0.009	-0.001	34.202	0.003	0.003	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.809	0.895	37.434	0.002	0.002	0.000	0.000	0.000	0.000

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