FMO DATABASE

FMODB ID: 2N44R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1381242.001894
FMO2-HF: Nuclear repulsion	1320349.109442
FMO2-HF: Total energy	-60892.892452
FMO2-MP2: Total energy	-61067.091384

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.
-9.423	-3.854	2.357	-3.068	-4.857	-0.006

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 : 0.022 / 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	-0.015	-0.018	2.935	-0.996	0.786	0.037	-0.772	-1.047	0.002
4	A	6	THR	0	0.008	0.011	2.742	-4.153	-1.930	0.507	-1.156	-1.573	-0.013
5	A	7	ILE	0	0.031	0.023	4.300	0.582	0.657	0.000	-0.020	-0.056	0.000
6	A	8	CYS	0	-0.053	-0.020	7.788	-0.069	-0.069	0.000	0.000	0.000	0.000
7	A	9	LEU	0	0.032	0.024	9.953	0.191	0.191	0.000	0.000	0.000	0.000
8	A	10	TRP	0	-0.002	-0.009	13.234	-0.074	-0.074	0.000	0.000	0.000	0.000
9	A	11	TYR	0	0.002	0.002	13.991	0.019	0.019	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.850	-0.938	18.684	-0.334	-0.334	0.000	0.000	0.000	0.000
11	A	13	SER	0	-0.051	-0.036	21.220	0.036	0.036	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.055	0.028	20.195	0.024	0.024	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.012	0.003	14.944	0.004	0.004	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.010	-0.010	15.884	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.811	-0.885	17.153	-0.222	-0.222	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.051	0.032	16.871	0.028	0.028	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.001	-0.001	12.972	0.025	0.025	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.053	-0.058	14.696	0.050	0.050	0.000	0.000	0.000	0.000
19	A	21	PHE	0	0.040	0.029	17.127	0.039	0.039	0.000	0.000	0.000	0.000
20	A	22	TYR	0	-0.053	-0.049	13.826	0.017	0.017	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.051	-0.029	14.146	0.058	0.058	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.953	-0.963	15.522	-0.079	-0.079	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.046	0.002	18.551	0.030	0.030	0.000	0.000	0.000	0.000
24	A	26	PHE	0	0.021	-0.007	15.785	0.032	0.032	0.000	0.000	0.000	0.000
25	A	27	PRO	0	0.032	0.016	16.892	0.004	0.004	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.871	-0.935	11.901	0.634	0.634	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.005	-0.004	11.650	0.065	0.065	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.021	-0.009	10.645	0.010	0.010	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.031	0.018	10.334	-0.142	-0.142	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.078	-0.038	5.840	0.135	0.135	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.000	-0.002	9.472	0.139	0.139	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.022	0.018	11.245	-0.119	-0.119	0.000	0.000	0.000	0.000
33	A	35	HIS	1	0.776	0.872	8.425	1.294	1.294	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.912	0.942	13.911	0.308	0.308	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.012	0.017	16.989	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	38	PRO	0	-0.005	-0.009	17.273	0.038	0.038	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.056	0.025	20.176	0.035	0.035	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.874	-0.931	22.334	-0.266	-0.266	0.000	0.000	0.000	0.000
39	A	41	TYR	0	-0.095	-0.065	19.423	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	42	PRO	0	-0.034	-0.031	22.600	0.014	0.014	0.000	0.000	0.000	0.000
41	A	43	SER	0	-0.013	-0.002	21.687	0.013	0.013	0.000	0.000	0.000	0.000
42	A	44	GLY	0	-0.008	0.005	22.782	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.958	0.978	23.796	0.212	0.212	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.926	-0.960	22.796	-0.255	-0.255	0.000	0.000	0.000	0.000
45	A	47	GLY	0	-0.032	-0.014	21.787	0.022	0.022	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.841	-0.901	21.769	-0.295	-0.295	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.070	-0.043	16.317	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	50	LEU	0	0.036	0.040	14.783	0.006	0.006	0.000	0.000	0.000	0.000
49	A	51	THR	0	0.003	-0.022	11.033	-0.096	-0.096	0.000	0.000	0.000	0.000
50	A	52	VAL	0	-0.004	-0.002	11.866	0.107	0.107	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.855	-0.892	5.409	-3.208	-3.208	0.000	0.000	0.000	0.000
52	A	54	PHE	0	0.017	-0.010	7.621	0.370	0.370	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.858	0.925	6.468	-1.005	-1.005	0.000	0.000	0.000	0.000
54	A	56	VAL	0	0.039	0.009	7.932	0.010	0.010	0.000	0.000	0.000	0.000
55	A	57	MET	0	0.002	0.026	10.722	0.067	0.067	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.030	0.017	8.668	0.009	0.009	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.045	-0.022	7.011	0.625	0.625	0.000	0.000	0.000	0.000
58	A	60	PRO	0	-0.020	0.003	2.537	-2.254	-0.829	1.814	-1.113	-2.126	0.005
59	A	61	CYS	0	-0.014	-0.010	4.735	-0.827	-0.763	-0.001	-0.007	-0.055	0.000
60	A	62	LEU	0	-0.005	-0.016	6.945	-0.424	-0.424	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.032	0.028	8.641	0.223	0.223	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.020	-0.027	12.445	-0.037	-0.037	0.000	0.000	0.000	0.000
63	A	65	ASN	0	-0.006	-0.013	14.419	0.077	0.077	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.052	0.031	18.091	0.012	0.012	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.025	0.022	19.663	0.036	0.036	0.000	0.000	0.000	0.000
66	A	68	PRO	0	-0.020	-0.011	22.323	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.069	-0.024	22.868	0.017	0.017	0.000	0.000	0.000	0.000
68	A	70	PHE	0	-0.013	-0.009	19.873	0.019	0.019	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.922	0.959	22.290	0.258	0.258	0.000	0.000	0.000	0.000
70	A	72	HIS	0	0.001	0.006	16.265	0.000	0.000	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.002	-0.011	20.926	0.026	0.026	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.824	-0.910	20.986	-0.223	-0.223	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.062	-0.013	20.999	0.011	0.011	0.000	0.000	0.000	0.000
74	A	76	PHE	0	-0.044	-0.015	12.954	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	77	SER	0	0.027	0.011	17.263	0.030	0.030	0.000	0.000	0.000	0.000
76	A	78	PHE	0	-0.011	0.013	11.018	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	79	GLN	0	-0.062	-0.043	16.166	0.032	0.032	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.006	-0.005	16.710	0.033	0.033	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.023	-0.005	18.502	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	82	THR	0	0.040	0.020	20.477	0.011	0.011	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.850	-0.919	23.170	0.147	0.147	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.903	-0.941	25.526	0.060	0.060	0.000	0.000	0.000	0.000
83	A	85	GLN	0	-0.004	-0.029	27.784	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.005	0.010	29.335	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.888	-0.958	21.567	0.093	0.093	0.000	0.000	0.000	0.000
86	A	88	THR	0	-0.041	-0.032	25.121	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.785	-0.888	26.586	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.830	0.923	20.979	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.015	-0.014	20.376	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	92	TRP	0	-0.022	-0.021	23.788	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	93	ASN	0	0.018	-0.003	26.020	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.006	0.019	23.503	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.044	-0.026	20.851	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.009	-0.008	23.949	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.896	-0.950	27.495	-0.075	-0.075	0.000	0.000	0.000	0.000
96	A	98	ASN	0	-0.106	-0.038	23.127	0.002	0.002	0.000	0.000	0.000	0.000
97	A	99	GLY	0	-0.044	-0.039	25.791	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.018	0.025	26.274	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.911	-0.948	26.757	-0.139	-0.139	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.887	-0.940	27.465	-0.069	-0.069	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.034	-0.023	27.579	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.024	0.009	29.551	0.011	0.011	0.000	0.000	0.000	0.000
103	A	105	CYS	0	-0.063	-0.050	28.575	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.053	0.022	26.540	0.002	0.002	0.000	0.000	0.000	0.000
105	A	107	TRP	0	-0.062	-0.022	22.358	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	108	CYS	0	-0.040	-0.007	24.067	0.007	0.007	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.819	0.881	22.962	0.158	0.158	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.673	-0.823	19.045	-0.298	-0.298	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.873	0.937	22.704	0.211	0.211	0.000	0.000	0.000	0.000
110	A	112	TRP	0	-0.106	-0.054	19.803	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.008	-0.002	21.491	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.056	-0.019	16.114	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	115	SER	0	0.027	0.002	19.620	0.032	0.032	0.000	0.000	0.000	0.000
114	A	116	TRP	0	-0.056	-0.041	14.721	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	117	GLN	0	0.024	0.007	20.041	0.033	0.033	0.000	0.000	0.000	0.000
116	A	118	ILE	0	-0.023	0.002	20.866	0.015	0.015	0.000	0.000	0.000	0.000
117	A	119	THR	0	0.007	-0.008	22.323	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	120	PRO	0	-0.011	0.002	23.353	0.018	0.018	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.925	0.936	18.867	-0.180	-0.180	0.000	0.000	0.000	0.000
120	A	122	VAL	0	0.033	0.017	24.948	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.009	-0.007	27.342	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	124	SER	0	0.016	-0.007	22.858	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.962	-0.978	25.840	0.091	0.091	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.038	-0.008	27.731	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.009	-0.016	28.404	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.022	-0.001	26.670	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.002	0.020	28.786	0.008	0.008	0.000	0.000	0.000	0.000
128	A	130	PRO	0	-0.023	-0.023	31.650	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.877	-0.936	33.960	0.016	0.016	0.000	0.000	0.000	0.000
130	A	132	ARG	1	0.976	0.957	32.693	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.010	0.006	36.681	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.011	0.004	36.959	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.025	0.021	32.832	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.822	0.916	34.169	0.022	0.022	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.857	0.923	36.453	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.020	0.016	33.099	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	139	PHE	0	0.017	0.000	29.849	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.853	-0.939	33.583	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.012	0.003	35.993	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	142	MET	0	0.027	0.021	29.546	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	143	MET	0	-0.028	-0.004	33.152	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	144	THR	0	-0.115	-0.058	34.815	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	145	MET	0	-0.046	0.012	32.864	0.003	0.003	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.068	0.049	31.691	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	147	ARG	1	0.899	0.946	29.458	0.022	0.022	0.000	0.000	0.000	0.000
146	A	148	ILE	0	-0.011	-0.011	28.098	0.004	0.004	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.818	-0.893	30.751	0.007	0.007	0.000	0.000	0.000	0.000
148	A	150	ILE	0	0.042	-0.004	28.829	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.057	0.031	32.767	0.002	0.002	0.000	0.000	0.000	0.000
150	A	152	THR	0	-0.102	-0.093	36.407	0.001	0.001	0.000	0.000	0.000	0.000
151	A	153	ILE	0	0.019	0.021	31.670	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.902	-0.951	34.102	0.040	0.040	0.000	0.000	0.000	0.000
153	A	155	LYS	1	0.814	0.911	36.149	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.006	0.015	37.345	0.000	0.000	0.000	0.000	0.000	0.000
155	A	157	PHE	0	-0.003	0.005	34.113	0.000	0.000	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.912	0.973	37.401	-0.032	-0.032	0.000	0.000	0.000	0.000

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