FMO DATABASE

FMODB ID: 1JQ3Z

Calculation Name: 1OFT-A-Xray315

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	120
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-959613.941108
FMO2-HF: Nuclear repulsion	914530.362367
FMO2-HF: Total energy	-45083.578742
FMO2-MP2: Total energy	-45217.537827

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:42:ACE )

Summations of interaction energy for fragment #1(A:42:ACE )

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.
-1.57	-0.963	0.005	-0.39	-0.223	0.001

Interaction energy analysis for fragmet #1(A:42:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.009

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	44	ALA	0	0.091	0.053	3.884	-0.516	-0.082	0.001	-0.325	-0.109	0.001
4	A	45	ALA	0	0.031	0.029	6.857	0.248	0.248	0.000	0.000	0.000	0.000
5	A	46	PHE	0	0.008	-0.003	3.615	0.262	0.405	0.004	-0.040	-0.107	0.000
6	A	47	SER	0	0.004	0.003	4.790	-0.405	-0.435	0.000	-0.009	0.038	0.000
7	A	48	GLU	-1	-0.857	-0.920	5.893	1.149	1.149	0.000	0.000	0.000	0.000
8	A	49	LEU	0	0.013	0.016	7.601	0.044	0.044	0.000	0.000	0.000	0.000
9	A	50	SER	0	-0.024	-0.016	10.775	0.025	0.025	0.000	0.000	0.000	0.000
10	A	51	LEU	0	-0.040	-0.020	13.046	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	52	SER	0	0.070	0.041	16.767	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	53	GLY	0	0.048	0.011	19.405	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	54	LEU	0	0.005	-0.010	23.087	0.000	0.000	0.000	0.000	0.000	0.000
14	A	55	PRO	0	0.069	0.046	23.863	0.002	0.002	0.000	0.000	0.000	0.000
15	A	56	GLY	0	0.002	-0.007	24.489	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	57	HIS	0	0.040	0.000	23.873	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	58	CYS	0	-0.010	0.010	20.361	0.004	0.004	0.000	0.000	0.000	0.000
18	A	59	LEU	0	0.027	0.005	21.039	0.000	0.000	0.000	0.000	0.000	0.000
19	A	60	THR	0	-0.039	-0.018	23.054	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	61	LEU	0	0.018	-0.003	19.697	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	62	LEU	0	-0.018	0.008	17.489	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	63	ALA	0	-0.030	-0.014	19.889	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	64	PRO	0	-0.035	-0.003	20.945	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	65	ILE	0	0.063	0.043	15.174	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	66	LEU	0	-0.026	-0.022	17.946	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	67	ARG	1	0.913	0.922	20.110	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	68	GLU	-1	-0.836	-0.918	20.223	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	69	LEU	0	-0.045	-0.021	15.770	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	70	SER	0	-0.082	-0.055	20.041	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	71	GLU	-1	-1.032	-1.005	23.206	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	72	GLU	-1	-0.844	-0.920	19.321	-0.117	-0.117	0.000	0.000	0.000	0.000
32	A	73	GLN	0	-0.010	-0.004	23.206	0.008	0.008	0.000	0.000	0.000	0.000
33	A	74	ASP	-1	-0.819	-0.923	20.687	-0.130	-0.130	0.000	0.000	0.000	0.000
34	A	75	ALA	0	-0.038	-0.025	23.473	0.007	0.007	0.000	0.000	0.000	0.000
35	A	76	ARG	1	0.716	0.875	18.191	0.170	0.170	0.000	0.000	0.000	0.000
36	A	77	TRP	0	-0.008	-0.005	22.705	0.007	0.007	0.000	0.000	0.000	0.000
37	A	78	LEU	0	0.037	0.068	18.402	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	79	THR	0	-0.055	-0.047	18.955	0.009	0.009	0.000	0.000	0.000	0.000
39	A	80	LEU	0	-0.014	-0.009	18.444	0.002	0.002	0.000	0.000	0.000	0.000
40	A	81	ILE	0	-0.009	-0.003	17.759	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	82	ALA	0	-0.026	-0.009	18.746	0.016	0.016	0.000	0.000	0.000	0.000
42	A	83	PRO	0	-0.022	0.006	20.164	0.015	0.015	0.000	0.000	0.000	0.000
43	A	84	PRO	0	0.040	0.009	19.974	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	85	ALA	0	0.034	0.003	22.895	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	86	SER	0	-0.023	-0.007	24.414	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	87	LEU	0	0.012	0.019	21.640	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	88	THR	0	-0.002	0.015	25.695	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	89	HIS	0	0.047	0.003	28.980	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	90	GLU	-1	-0.962	-0.998	31.106	0.028	0.028	0.000	0.000	0.000	0.000
50	A	91	TRP	0	0.025	0.007	22.876	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	92	LEU	0	0.063	0.025	25.142	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	93	ARG	1	0.943	0.986	27.998	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	94	ARG	1	0.903	0.947	31.132	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	95	ALA	0	-0.053	-0.012	26.132	0.000	0.000	0.000	0.000	0.000	0.000
55	A	96	GLY	0	0.011	0.001	27.257	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	97	LEU	0	-0.012	0.030	23.534	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	98	ASN	0	0.104	0.052	26.508	0.004	0.004	0.000	0.000	0.000	0.000
58	A	99	ARG	1	0.907	0.920	27.385	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	100	GLU	-1	-0.944	-0.944	29.041	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	101	ARG	1	0.844	0.920	24.281	0.052	0.052	0.000	0.000	0.000	0.000
61	A	102	ILE	0	-0.005	-0.005	23.234	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	103	LEU	0	-0.018	0.007	23.435	0.003	0.003	0.000	0.000	0.000	0.000
63	A	104	LEU	0	-0.006	-0.004	23.013	0.002	0.002	0.000	0.000	0.000	0.000
64	A	105	LEU	0	0.004	0.008	22.439	0.000	0.000	0.000	0.000	0.000	0.000
65	A	106	GLN	0	0.067	0.018	23.404	0.013	0.013	0.000	0.000	0.000	0.000
66	A	107	ALA	0	-0.016	-0.012	22.084	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	108	LYS	1	0.940	0.966	24.115	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	109	ASP	-1	-0.816	-0.906	22.872	0.088	0.088	0.000	0.000	0.000	0.000
69	A	110	ASN	0	0.024	0.025	16.482	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	111	ALA	0	0.030	-0.002	18.009	0.016	0.016	0.000	0.000	0.000	0.000
71	A	112	ALA	0	0.004	-0.002	19.559	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	113	ALA	0	0.036	0.018	18.078	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	114	LEU	0	-0.016	0.010	13.376	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	115	ALA	0	-0.010	-0.003	16.351	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	116	LEU	0	0.067	0.019	19.084	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	117	SER	0	-0.006	-0.032	14.776	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	118	CYS	0	-0.046	-0.016	14.734	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	119	GLU	-1	-0.986	-0.991	16.376	-0.056	-0.056	0.000	0.000	0.000	0.000
79	A	120	ALA	0	0.002	-0.007	18.213	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	121	LEU	0	-0.041	-0.017	12.693	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	122	ARG	1	1.006	1.015	16.771	0.081	0.081	0.000	0.000	0.000	0.000
82	A	123	LEU	0	-0.091	-0.035	18.590	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	124	GLY	0	0.064	0.018	19.154	0.006	0.006	0.000	0.000	0.000	0.000
84	A	125	ARG	1	0.891	0.962	20.120	0.074	0.074	0.000	0.000	0.000	0.000
85	A	126	SER	0	-0.011	-0.015	18.931	0.015	0.015	0.000	0.000	0.000	0.000
86	A	127	HIS	0	0.082	0.053	18.163	-0.034	-0.034	0.000	0.000	0.000	0.000
87	A	128	THR	0	-0.005	-0.012	14.007	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	129	VAL	0	-0.066	-0.034	14.426	0.023	0.023	0.000	0.000	0.000	0.000
89	A	130	VAL	0	-0.012	-0.011	13.739	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	131	SER	0	-0.067	-0.027	12.573	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	132	TRP	0	0.049	0.022	14.006	0.031	0.031	0.000	0.000	0.000	0.000
92	A	133	LEU	0	-0.033	-0.017	12.972	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	134	GLU	-1	-0.877	-0.920	12.976	0.390	0.390	0.000	0.000	0.000	0.000
94	A	135	PRO	0	0.024	-0.008	14.176	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	136	LEU	0	0.013	0.010	8.242	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	137	SER	0	0.047	0.025	9.881	0.145	0.145	0.000	0.000	0.000	0.000
97	A	138	ARG	1	1.035	0.997	5.964	-0.173	-0.173	0.000	0.000	0.000	0.000
98	A	139	ALA	0	-0.032	-0.022	7.994	-0.125	-0.125	0.000	0.000	0.000	0.000
99	A	140	ALA	0	0.064	0.022	10.456	-0.083	-0.083	0.000	0.000	0.000	0.000
100	A	141	ARG	1	0.890	0.960	4.256	-2.034	-1.974	0.000	-0.016	-0.045	0.000
101	A	142	LYS	1	0.929	0.974	7.590	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	143	GLN	0	-0.027	-0.011	8.770	-0.098	-0.098	0.000	0.000	0.000	0.000
103	A	144	LEU	0	0.069	0.025	9.193	-0.037	-0.037	0.000	0.000	0.000	0.000
104	A	145	SER	0	-0.041	-0.035	7.070	-0.046	-0.046	0.000	0.000	0.000	0.000
105	A	146	ARG	1	0.956	0.967	9.081	0.281	0.281	0.000	0.000	0.000	0.000
106	A	147	ALA	0	-0.036	-0.015	12.467	0.016	0.016	0.000	0.000	0.000	0.000
107	A	148	ALA	0	0.041	0.009	10.936	0.018	0.018	0.000	0.000	0.000	0.000
108	A	149	GLN	0	-0.042	-0.019	10.473	0.033	0.033	0.000	0.000	0.000	0.000
109	A	150	LEU	0	-0.083	-0.031	13.883	0.036	0.036	0.000	0.000	0.000	0.000
110	A	151	GLY	0	0.009	0.020	16.672	0.020	0.020	0.000	0.000	0.000	0.000
111	A	152	GLN	0	-0.019	-0.001	16.463	0.021	0.021	0.000	0.000	0.000	0.000
112	A	153	ALA	0	0.019	0.013	15.078	0.029	0.029	0.000	0.000	0.000	0.000
113	A	154	GLN	0	0.056	0.025	9.543	-0.122	-0.122	0.000	0.000	0.000	0.000
114	A	155	SER	0	-0.037	-0.021	9.122	0.103	0.103	0.000	0.000	0.000	0.000
115	A	156	LEU	0	0.007	0.003	8.833	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	157	ASN	0	-0.037	-0.029	9.053	-0.075	-0.075	0.000	0.000	0.000	0.000
117	A	158	ILE	0	0.007	-0.016	10.414	0.083	0.083	0.000	0.000	0.000	0.000
118	A	159	ARG	1	0.895	0.962	10.164	-0.620	-0.620	0.000	0.000	0.000	0.000
119	A	160	LEU	0	-0.036	-0.031	14.211	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	161	GLY	-1	-0.894	-0.928	17.740	0.261	0.261	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:ACE )