FMO DATABASE

FMODB ID: 223QR

Calculation Name: 1OFT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OFT

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HZJ8

Base Structure: X-ray

Registration Date: 2023-06-20

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	119
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-953576.036609
FMO2-HF: Nuclear repulsion	908642.092563
FMO2-HF: Total energy	-44933.944046
FMO2-MP2: Total energy	-45067.249677

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:43:PRO)

Summations of interaction energy for fragment #1(A:43:PRO)

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.
-8.941	-2.146	3.363	-3.703	-6.457	-0.005

Interaction energy analysis for fragmet #1(A:43:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.049 / q_NPA : -0.047

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	45	ALA	0	0.049	0.040	3.609	-0.731	0.948	0.007	-0.821	-0.865	0.000
4	A	46	PHE	0	0.011	0.002	2.585	-2.495	-0.133	0.453	-0.888	-1.927	0.004
5	A	47	SER	0	-0.027	-0.009	4.675	0.075	0.102	-0.001	-0.025	-0.001	0.000
6	A	48	GLU	-1	-0.808	-0.881	6.761	0.685	0.685	0.000	0.000	0.000	0.000
7	A	49	LEU	0	0.030	0.029	8.678	-0.105	-0.105	0.000	0.000	0.000	0.000
8	A	50	SER	0	-0.018	-0.015	12.134	0.031	0.031	0.000	0.000	0.000	0.000
9	A	51	LEU	0	-0.017	0.000	14.428	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	52	SER	0	0.031	0.021	18.259	0.005	0.005	0.000	0.000	0.000	0.000
11	A	53	GLY	0	0.036	0.002	20.581	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	54	LEU	0	0.035	0.012	24.316	0.005	0.005	0.000	0.000	0.000	0.000
13	A	55	PRO	0	0.058	0.032	24.652	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	56	GLY	0	0.011	0.001	25.334	0.001	0.001	0.000	0.000	0.000	0.000
15	A	57	HIS	0	0.050	0.017	26.214	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	58	CYS	0	-0.039	-0.011	21.518	0.000	0.000	0.000	0.000	0.000	0.000
17	A	59	LEU	0	0.010	-0.004	22.391	0.002	0.002	0.000	0.000	0.000	0.000
18	A	60	THR	0	-0.005	-0.007	24.217	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	61	LEU	0	0.009	0.000	21.149	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	62	LEU	0	-0.038	-0.008	18.687	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	63	ALA	0	-0.006	-0.003	21.263	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	64	PRO	0	-0.007	0.006	22.340	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	65	ILE	0	0.023	0.019	16.592	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	66	LEU	0	0.000	-0.016	18.201	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	67	ARG	1	0.841	0.912	20.745	0.002	0.002	0.000	0.000	0.000	0.000
26	A	68	GLU	-1	-0.780	-0.869	21.204	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	69	LEU	0	-0.015	0.000	15.928	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	70	SER	0	-0.084	-0.056	19.852	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	71	GLU	-1	-0.959	-1.000	22.711	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	72	GLU	-1	-0.841	-0.890	18.457	-0.113	-0.113	0.000	0.000	0.000	0.000
31	A	73	GLN	0	-0.010	-0.002	22.214	0.009	0.009	0.000	0.000	0.000	0.000
32	A	74	ASP	-1	-0.830	-0.909	18.640	-0.103	-0.103	0.000	0.000	0.000	0.000
33	A	75	ALA	0	-0.004	-0.010	21.664	0.010	0.010	0.000	0.000	0.000	0.000
34	A	76	ARG	1	0.702	0.845	15.629	0.139	0.139	0.000	0.000	0.000	0.000
35	A	77	TRP	0	-0.014	-0.002	20.306	0.004	0.004	0.000	0.000	0.000	0.000
36	A	78	LEU	0	0.021	0.039	16.975	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	79	THR	0	-0.018	-0.026	16.393	0.001	0.001	0.000	0.000	0.000	0.000
38	A	80	LEU	0	0.012	0.012	16.667	0.017	0.017	0.000	0.000	0.000	0.000
39	A	81	ILE	0	-0.033	-0.026	15.520	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	82	ALA	0	-0.024	-0.020	17.125	0.024	0.024	0.000	0.000	0.000	0.000
41	A	83	PRO	0	0.012	0.025	19.514	0.012	0.012	0.000	0.000	0.000	0.000
42	A	84	PRO	0	0.023	0.005	19.930	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	85	ALA	0	0.037	0.001	22.905	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	86	SER	0	0.006	0.000	25.196	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	87	LEU	0	-0.014	0.023	21.763	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	88	THR	0	-0.023	-0.020	25.870	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	89	HIS	0	0.059	0.009	29.243	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	90	GLU	-1	-0.836	-0.894	30.876	0.019	0.019	0.000	0.000	0.000	0.000
49	A	91	TRP	0	0.030	0.015	23.348	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	92	LEU	0	0.043	0.016	24.733	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	93	ARG	1	0.853	0.906	27.953	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	94	ARG	1	0.865	0.922	31.266	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	95	ALA	0	-0.027	-0.002	26.602	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	96	GLY	0	0.003	0.004	28.096	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	97	LEU	0	-0.030	0.005	23.841	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	98	ASN	0	0.069	0.031	26.142	0.003	0.003	0.000	0.000	0.000	0.000
57	A	99	ARG	1	0.900	0.926	26.295	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	100	GLU	-1	-0.940	-0.955	27.446	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	101	ARG	1	0.831	0.916	23.048	0.039	0.039	0.000	0.000	0.000	0.000
60	A	102	ILE	0	-0.023	-0.013	22.192	0.000	0.000	0.000	0.000	0.000	0.000
61	A	103	LEU	0	-0.036	0.001	21.503	0.001	0.001	0.000	0.000	0.000	0.000
62	A	104	LEU	0	-0.021	-0.017	21.393	0.006	0.006	0.000	0.000	0.000	0.000
63	A	105	LEU	0	0.014	0.017	19.401	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	106	GLN	0	0.043	0.013	21.411	0.018	0.018	0.000	0.000	0.000	0.000
65	A	107	ALA	0	-0.013	-0.011	20.036	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	108	LYS	1	0.945	0.959	22.041	-0.070	-0.070	0.000	0.000	0.000	0.000
67	A	109	ASP	-1	-0.813	-0.897	19.554	0.151	0.151	0.000	0.000	0.000	0.000
68	A	110	ASN	0	0.049	0.024	14.319	0.001	0.001	0.000	0.000	0.000	0.000
69	A	111	ALA	0	0.013	-0.004	15.430	0.024	0.024	0.000	0.000	0.000	0.000
70	A	112	ALA	0	-0.003	-0.003	16.137	0.000	0.000	0.000	0.000	0.000	0.000
71	A	113	ALA	0	0.050	0.023	16.440	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	114	LEU	0	-0.012	0.013	10.801	0.008	0.008	0.000	0.000	0.000	0.000
73	A	115	ALA	0	0.014	0.007	12.916	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	116	LEU	0	0.039	0.007	15.234	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	117	SER	0	-0.003	-0.004	11.758	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	118	CYS	0	-0.063	-0.035	11.038	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	119	GLU	-1	-0.860	-0.909	12.339	0.027	0.027	0.000	0.000	0.000	0.000
78	A	120	ALA	0	0.007	-0.005	15.342	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	121	LEU	0	-0.052	-0.017	8.624	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	122	ARG	1	0.829	0.899	12.624	-0.082	-0.082	0.000	0.000	0.000	0.000
81	A	123	LEU	0	-0.049	-0.019	13.766	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	124	GLY	0	0.058	0.023	15.428	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	125	ARG	1	0.910	0.966	16.361	0.022	0.022	0.000	0.000	0.000	0.000
84	A	126	SER	0	0.008	-0.001	15.547	0.004	0.004	0.000	0.000	0.000	0.000
85	A	127	HIS	0	0.047	0.047	15.859	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	128	THR	0	0.010	-0.008	12.602	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	129	VAL	0	-0.070	-0.032	11.990	0.011	0.011	0.000	0.000	0.000	0.000
88	A	130	VAL	0	-0.010	-0.006	12.029	0.039	0.039	0.000	0.000	0.000	0.000
89	A	131	SER	0	-0.010	-0.013	11.550	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	132	TRP	0	0.031	0.000	13.657	0.015	0.015	0.000	0.000	0.000	0.000
91	A	133	LEU	0	-0.019	0.004	10.793	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	134	GLU	-1	-0.798	-0.889	12.427	0.299	0.299	0.000	0.000	0.000	0.000
93	A	135	PRO	0	0.029	0.009	13.273	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	136	LEU	0	0.017	0.021	7.369	0.001	0.001	0.000	0.000	0.000	0.000
95	A	137	SER	0	0.052	0.026	8.415	0.120	0.120	0.000	0.000	0.000	0.000
96	A	138	ARG	1	1.023	0.992	4.846	-0.862	-0.862	0.000	0.000	0.000	0.000
97	A	139	ALA	0	-0.012	-0.005	4.760	0.193	0.328	-0.001	-0.005	-0.128	0.000
98	A	140	ALA	0	0.058	0.031	6.781	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	141	ARG	1	0.818	0.888	2.514	-1.884	-1.164	0.385	-0.234	-0.872	-0.001
100	A	142	LYS	1	0.955	0.975	3.412	-1.973	-0.901	0.103	-0.350	-0.825	-0.002
101	A	143	GLN	0	-0.033	-0.007	4.311	-0.355	-0.330	0.000	-0.009	-0.016	0.000
102	A	144	LEU	0	0.055	0.023	5.847	-0.105	-0.105	0.000	0.000	0.000	0.000
103	A	145	SER	0	-0.028	-0.026	2.133	-0.976	-0.294	2.417	-1.327	-1.773	-0.006
104	A	146	ARG	1	0.936	0.970	4.161	-0.231	-0.138	0.000	-0.044	-0.050	0.000
105	A	147	ALA	0	-0.009	-0.004	7.293	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	148	ALA	0	0.046	0.018	6.712	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	149	GLN	0	-0.059	-0.043	4.960	-0.046	-0.046	0.000	0.000	0.000	0.000
108	A	150	LEU	0	-0.066	-0.026	9.383	0.043	0.043	0.000	0.000	0.000	0.000
109	A	151	GLY	0	0.032	0.036	12.070	0.012	0.012	0.000	0.000	0.000	0.000
110	A	152	GLN	0	-0.065	-0.043	12.717	0.025	0.025	0.000	0.000	0.000	0.000
111	A	153	ALA	0	0.025	0.029	11.502	0.024	0.024	0.000	0.000	0.000	0.000
112	A	154	GLN	0	0.025	0.004	8.776	-0.218	-0.218	0.000	0.000	0.000	0.000
113	A	155	SER	0	-0.019	-0.007	6.626	0.135	0.135	0.000	0.000	0.000	0.000
114	A	156	LEU	0	0.015	0.007	8.116	0.103	0.103	0.000	0.000	0.000	0.000
115	A	157	ASN	0	-0.046	-0.042	9.226	-0.113	-0.113	0.000	0.000	0.000	0.000
116	A	158	ILE	0	0.015	-0.008	10.852	0.013	0.013	0.000	0.000	0.000	0.000
117	A	159	ARG	1	0.838	0.922	11.316	-0.307	-0.307	0.000	0.000	0.000	0.000
118	A	160	LEU	0	0.000	-0.005	14.800	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	161	GLY	0	-0.039	-0.017	18.511	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:PRO)