FMO DATABASE

FMODB ID: 7GV7K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-952855.448121
FMO2-HF: Nuclear repulsion	907922.044818
FMO2-HF: Total energy	-44933.403304
FMO2-MP2: Total energy	-45066.76364

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.
-8.981	-1.684	1.554	-3.314	-5.535	-0.009

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 : -0.065 / q_NPA : -0.049

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	0.044	0.040	3.382	-1.993	0.513	0.013	-1.318	-1.201	-0.001
4	A	46	PHE	0	0.009	0.000	3.006	-1.494	0.128	0.123	-0.526	-1.219	-0.003
5	A	47	SER	0	-0.016	0.005	5.140	0.503	0.489	-0.001	-0.020	0.036	0.000
6	A	48	GLU	-1	-0.795	-0.877	7.063	0.421	0.421	0.000	0.000	0.000	0.000
7	A	49	LEU	0	0.021	0.023	8.943	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	50	SER	0	-0.011	-0.011	12.153	0.011	0.011	0.000	0.000	0.000	0.000
9	A	51	LEU	0	-0.016	-0.007	14.474	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	52	SER	0	0.035	0.021	18.250	0.006	0.006	0.000	0.000	0.000	0.000
11	A	53	GLY	0	0.044	0.010	20.789	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	54	LEU	0	0.014	-0.003	24.534	0.003	0.003	0.000	0.000	0.000	0.000
13	A	55	PRO	0	0.072	0.037	24.956	0.000	0.000	0.000	0.000	0.000	0.000
14	A	56	GLY	0	0.001	-0.001	25.667	0.000	0.000	0.000	0.000	0.000	0.000
15	A	57	HIS	0	0.047	0.005	26.017	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	58	CYS	0	-0.024	0.004	21.715	0.000	0.000	0.000	0.000	0.000	0.000
17	A	59	LEU	0	0.011	-0.003	22.543	0.000	0.000	0.000	0.000	0.000	0.000
18	A	60	THR	0	-0.020	-0.012	24.248	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	61	LEU	0	0.020	0.002	21.610	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	62	LEU	0	-0.037	-0.002	18.382	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	63	ALA	0	-0.002	-0.002	21.173	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	64	PRO	0	-0.022	0.001	22.971	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	65	ILE	0	0.043	0.031	16.754	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	66	LEU	0	-0.010	-0.014	18.134	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	67	ARG	1	0.840	0.900	20.584	0.013	0.013	0.000	0.000	0.000	0.000
26	A	68	GLU	-1	-0.794	-0.881	21.518	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	69	LEU	0	-0.022	-0.009	16.107	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	70	SER	0	-0.073	-0.048	20.210	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	71	GLU	-1	-0.996	-0.993	22.986	-0.033	-0.033	0.000	0.000	0.000	0.000
30	A	72	GLU	-1	-0.837	-0.904	18.866	-0.120	-0.120	0.000	0.000	0.000	0.000
31	A	73	GLN	0	-0.020	-0.013	22.441	0.010	0.010	0.000	0.000	0.000	0.000
32	A	74	ASP	-1	-0.804	-0.903	18.565	-0.121	-0.121	0.000	0.000	0.000	0.000
33	A	75	ALA	0	-0.030	-0.020	21.733	0.006	0.006	0.000	0.000	0.000	0.000
34	A	76	ARG	1	0.699	0.850	15.598	0.163	0.163	0.000	0.000	0.000	0.000
35	A	77	TRP	0	-0.002	-0.001	20.486	0.005	0.005	0.000	0.000	0.000	0.000
36	A	78	LEU	0	0.039	0.066	17.302	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	79	THR	0	-0.045	-0.046	16.939	0.008	0.008	0.000	0.000	0.000	0.000
38	A	80	LEU	0	-0.012	-0.011	16.930	0.003	0.003	0.000	0.000	0.000	0.000
39	A	81	ILE	0	-0.013	-0.017	15.602	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	82	ALA	0	-0.025	-0.005	17.107	0.014	0.014	0.000	0.000	0.000	0.000
41	A	83	PRO	0	-0.006	0.014	19.211	0.010	0.010	0.000	0.000	0.000	0.000
42	A	84	PRO	0	0.032	0.001	19.457	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	85	ALA	0	0.025	0.004	22.357	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	86	SER	0	-0.017	-0.008	24.624	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	87	LEU	0	0.008	0.027	21.500	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	88	THR	0	-0.020	-0.006	25.496	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	89	HIS	0	0.071	0.016	28.639	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	90	GLU	-1	-0.861	-0.926	30.511	0.006	0.006	0.000	0.000	0.000	0.000
49	A	91	TRP	0	0.013	-0.001	23.324	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	92	LEU	0	0.057	0.031	24.678	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	93	ARG	1	0.846	0.914	27.941	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	94	ARG	1	0.926	0.956	31.141	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	95	ALA	0	-0.061	-0.019	26.810	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	96	GLY	0	-0.004	-0.013	27.958	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	97	LEU	0	-0.018	0.018	23.807	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	98	ASN	0	0.086	0.046	26.391	0.003	0.003	0.000	0.000	0.000	0.000
57	A	99	ARG	1	0.901	0.917	26.797	0.001	0.001	0.000	0.000	0.000	0.000
58	A	100	GLU	-1	-0.939	-0.944	28.317	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	101	ARG	1	0.847	0.912	23.393	0.055	0.055	0.000	0.000	0.000	0.000
60	A	102	ILE	0	-0.012	-0.008	22.101	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	103	LEU	0	-0.023	0.003	21.737	0.003	0.003	0.000	0.000	0.000	0.000
62	A	104	LEU	0	-0.015	-0.003	21.367	0.002	0.002	0.000	0.000	0.000	0.000
63	A	105	LEU	0	0.018	0.015	20.083	0.001	0.001	0.000	0.000	0.000	0.000
64	A	106	GLN	0	0.041	0.004	21.478	0.011	0.011	0.000	0.000	0.000	0.000
65	A	107	ALA	0	0.001	-0.005	19.818	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	108	LYS	1	0.942	0.967	21.760	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	109	ASP	-1	-0.777	-0.891	20.194	0.105	0.105	0.000	0.000	0.000	0.000
68	A	110	ASN	0	0.018	0.023	15.062	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	111	ALA	0	-0.001	-0.012	15.662	0.020	0.020	0.000	0.000	0.000	0.000
70	A	112	ALA	0	0.008	-0.004	16.484	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	113	ALA	0	0.028	0.015	16.086	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	114	LEU	0	-0.008	0.014	10.784	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	115	ALA	0	0.000	0.007	12.981	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	116	LEU	0	0.070	0.022	15.593	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	117	SER	0	-0.007	-0.020	12.075	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	118	CYS	0	-0.062	-0.029	11.147	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	119	GLU	-1	-0.966	-0.989	12.711	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	120	ALA	0	0.004	-0.007	15.445	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	121	LEU	0	-0.040	-0.017	9.134	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	122	ARG	1	1.000	1.015	13.112	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	123	LEU	0	-0.090	-0.034	14.116	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	124	GLY	0	0.059	0.015	15.400	0.002	0.002	0.000	0.000	0.000	0.000
83	A	125	ARG	1	0.897	0.967	16.234	0.050	0.050	0.000	0.000	0.000	0.000
84	A	126	SER	0	-0.010	-0.015	16.067	0.011	0.011	0.000	0.000	0.000	0.000
85	A	127	HIS	0	0.059	0.057	15.562	-0.031	-0.031	0.000	0.000	0.000	0.000
86	A	128	THR	0	0.002	-0.015	13.103	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	129	VAL	0	-0.068	-0.032	12.591	0.020	0.020	0.000	0.000	0.000	0.000
88	A	130	VAL	0	-0.010	-0.009	12.178	0.008	0.008	0.000	0.000	0.000	0.000
89	A	131	SER	0	-0.052	-0.026	11.060	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	132	TRP	0	0.047	0.015	13.166	0.013	0.013	0.000	0.000	0.000	0.000
91	A	133	LEU	0	-0.025	-0.005	10.791	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	134	GLU	-1	-0.803	-0.879	12.249	0.225	0.225	0.000	0.000	0.000	0.000
93	A	135	PRO	0	0.027	-0.002	13.502	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	136	LEU	0	0.009	0.013	6.972	0.008	0.008	0.000	0.000	0.000	0.000
95	A	137	SER	0	0.057	0.025	8.783	0.097	0.097	0.000	0.000	0.000	0.000
96	A	138	ARG	1	1.034	0.998	4.618	-1.200	-1.035	-0.001	-0.010	-0.154	0.000
97	A	139	ALA	0	-0.033	-0.022	4.731	0.145	0.264	-0.001	-0.004	-0.113	0.000
98	A	140	ALA	0	0.059	0.026	6.372	0.035	0.035	0.000	0.000	0.000	0.000
99	A	141	ARG	1	0.833	0.914	2.773	-1.506	-0.844	0.197	-0.181	-0.678	0.000
100	A	142	LYS	1	0.959	0.988	3.448	-1.926	-1.107	0.044	-0.208	-0.655	0.000
101	A	143	GLN	0	-0.039	-0.017	4.104	-0.385	-0.340	0.001	-0.014	-0.032	0.000
102	A	144	LEU	0	0.065	0.028	5.872	-0.100	-0.100	0.000	0.000	0.000	0.000
103	A	145	SER	0	-0.037	-0.040	2.380	-1.292	0.019	1.180	-1.006	-1.485	-0.005
104	A	146	ARG	1	0.951	0.972	4.331	-0.104	-0.042	-0.001	-0.027	-0.034	0.000
105	A	147	ALA	0	-0.022	-0.007	7.156	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	148	ALA	0	0.044	0.010	6.809	0.010	0.010	0.000	0.000	0.000	0.000
107	A	149	GLN	0	-0.052	-0.028	5.208	0.022	0.022	0.000	0.000	0.000	0.000
108	A	150	LEU	0	-0.077	-0.026	9.207	0.050	0.050	0.000	0.000	0.000	0.000
109	A	151	GLY	0	0.033	0.035	12.105	0.018	0.018	0.000	0.000	0.000	0.000
110	A	152	GLN	0	-0.065	-0.037	12.507	0.022	0.022	0.000	0.000	0.000	0.000
111	A	153	ALA	0	0.024	0.013	11.334	0.032	0.032	0.000	0.000	0.000	0.000
112	A	154	GLN	0	0.029	0.009	9.224	-0.218	-0.218	0.000	0.000	0.000	0.000
113	A	155	SER	0	-0.021	-0.013	6.948	0.119	0.119	0.000	0.000	0.000	0.000
114	A	156	LEU	0	0.003	0.004	7.999	0.049	0.049	0.000	0.000	0.000	0.000
115	A	157	ASN	0	-0.033	-0.034	8.712	-0.062	-0.062	0.000	0.000	0.000	0.000
116	A	158	ILE	0	0.010	-0.015	10.333	0.034	0.034	0.000	0.000	0.000	0.000
117	A	159	ARG	1	0.821	0.914	11.204	-0.235	-0.235	0.000	0.000	0.000	0.000
118	A	160	LEU	0	0.030	0.016	14.878	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	161	GLY	0	-0.038	-0.014	18.524	0.004	0.004	0.000	0.000	0.000	0.000

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