FMO DATABASE

FMODB ID: 72JGK

Calculation Name: 5I97-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5I97

Chain ID: A

ChEMBL ID:

UniProt ID: Q17U16

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	143
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1362622.002989
FMO2-HF: Nuclear repulsion	1304903.865343
FMO2-HF: Total energy	-57718.137646
FMO2-MP2: Total energy	-57888.170435

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:88:THR)

Summations of interaction energy for fragment #1(A:88:THR)

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.
-17.018	-7.536	6.195	-6.115	-9.56	-0.04

Interaction energy analysis for fragmet #1(A:88:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.014

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	90	ASP	-1	-0.780	-0.867	3.875	-0.756	1.289	-0.012	-0.991	-1.041	0.001
4	A	91	GLN	0	-0.044	-0.019	6.115	-0.527	-0.527	0.000	0.000	0.000	0.000
5	A	92	THR	0	0.016	0.012	8.251	0.076	0.076	0.000	0.000	0.000	0.000
6	A	93	SER	0	-0.046	-0.055	10.354	0.063	0.063	0.000	0.000	0.000	0.000
7	A	94	TYR	0	0.001	-0.012	3.118	-1.216	-0.355	0.190	-0.370	-0.681	-0.003
8	A	95	GLY	0	0.042	0.037	9.150	0.066	0.066	0.000	0.000	0.000	0.000
9	A	96	ASP	-1	-0.825	-0.899	12.812	-0.360	-0.360	0.000	0.000	0.000	0.000
10	A	97	GLU	-1	-0.887	-0.956	14.475	-0.357	-0.357	0.000	0.000	0.000	0.000
11	A	98	ILE	0	-0.002	0.001	8.169	0.015	0.015	0.000	0.000	0.000	0.000
12	A	99	ASP	-1	-0.683	-0.775	10.941	-0.767	-0.767	0.000	0.000	0.000	0.000
13	A	100	LYS	1	0.978	0.993	12.521	0.288	0.288	0.000	0.000	0.000	0.000
14	A	101	PHE	0	-0.003	0.025	11.635	0.074	0.074	0.000	0.000	0.000	0.000
15	A	102	TRP	0	0.047	0.013	8.108	0.053	0.053	0.000	0.000	0.000	0.000
16	A	103	LEU	0	0.005	0.003	12.492	0.082	0.082	0.000	0.000	0.000	0.000
17	A	104	THR	0	-0.058	-0.060	15.196	0.057	0.057	0.000	0.000	0.000	0.000
18	A	105	GLN	0	0.013	0.022	14.401	0.063	0.063	0.000	0.000	0.000	0.000
19	A	106	TYR	0	-0.017	-0.010	14.051	0.039	0.039	0.000	0.000	0.000	0.000
20	A	107	VAL	0	0.026	0.005	16.291	0.032	0.032	0.000	0.000	0.000	0.000
21	A	108	ILE	0	-0.026	-0.014	19.712	0.022	0.022	0.000	0.000	0.000	0.000
22	A	109	HIS	1	0.837	0.898	16.069	0.155	0.155	0.000	0.000	0.000	0.000
23	A	110	ARG	1	0.841	0.940	18.978	0.072	0.072	0.000	0.000	0.000	0.000
24	A	111	GLU	-1	-0.855	-0.917	21.077	-0.055	-0.055	0.000	0.000	0.000	0.000
25	A	112	SER	0	-0.075	-0.040	23.741	0.004	0.004	0.000	0.000	0.000	0.000
26	A	113	TYR	0	-0.070	-0.068	25.253	0.005	0.005	0.000	0.000	0.000	0.000
27	A	114	ASP	-1	-0.733	-0.858	26.550	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	115	PHE	0	0.005	0.014	26.888	0.003	0.003	0.000	0.000	0.000	0.000
29	A	116	TYR	0	-0.064	-0.046	27.854	0.007	0.007	0.000	0.000	0.000	0.000
30	A	117	SER	0	-0.045	-0.039	22.839	0.003	0.003	0.000	0.000	0.000	0.000
31	A	118	VAL	0	0.011	0.012	22.381	0.002	0.002	0.000	0.000	0.000	0.000
32	A	119	GLN	0	0.031	0.014	21.333	0.002	0.002	0.000	0.000	0.000	0.000
33	A	120	VAL	0	0.022	0.015	17.795	0.009	0.009	0.000	0.000	0.000	0.000
34	A	121	ASP	-1	-0.812	-0.867	17.582	-0.068	-0.068	0.000	0.000	0.000	0.000
35	A	122	TYR	0	0.018	0.004	18.004	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	123	THR	0	-0.032	-0.026	14.681	0.016	0.016	0.000	0.000	0.000	0.000
37	A	124	ALA	0	-0.015	-0.008	13.507	0.009	0.009	0.000	0.000	0.000	0.000
38	A	125	VAL	0	0.007	-0.003	13.384	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	126	GLY	0	-0.021	0.003	14.902	0.000	0.000	0.000	0.000	0.000	0.000
40	A	127	LEU	0	-0.019	-0.012	10.184	0.051	0.051	0.000	0.000	0.000	0.000
41	A	128	MET	0	-0.027	0.016	9.648	0.001	0.001	0.000	0.000	0.000	0.000
42	A	129	SER	0	-0.012	-0.007	11.340	-0.062	-0.062	0.000	0.000	0.000	0.000
43	A	130	THR	0	-0.025	-0.012	12.681	0.077	0.077	0.000	0.000	0.000	0.000
44	A	131	PRO	0	0.046	0.001	14.239	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	132	ASN	0	0.034	0.020	17.051	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	133	VAL	0	0.004	0.005	16.745	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	134	ALA	0	0.018	0.016	16.202	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	135	GLU	-1	-0.826	-0.906	18.196	0.056	0.056	0.000	0.000	0.000	0.000
49	A	136	SER	0	-0.061	-0.026	21.619	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	137	TYR	0	-0.015	-0.004	20.106	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	138	GLN	0	0.028	-0.009	18.597	0.004	0.004	0.000	0.000	0.000	0.000
52	A	139	SER	0	-0.024	-0.007	22.873	0.003	0.003	0.000	0.000	0.000	0.000
53	A	140	LYS	1	0.956	0.996	25.186	0.027	0.027	0.000	0.000	0.000	0.000
54	A	141	PHE	0	0.030	0.019	23.459	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	142	LYS	1	0.853	0.931	24.930	-0.052	-0.052	0.000	0.000	0.000	0.000
56	A	143	GLY	0	0.025	0.011	28.680	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	144	ARG	1	0.930	0.941	32.185	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	145	ASN	0	0.005	0.000	34.302	0.001	0.001	0.000	0.000	0.000	0.000
59	A	146	GLY	0	0.028	0.043	30.236	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	147	LEU	0	0.022	-0.007	27.321	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	148	ASP	-1	-0.789	-0.891	27.754	0.025	0.025	0.000	0.000	0.000	0.000
62	A	149	LYS	1	0.767	0.872	28.196	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	150	VAL	0	-0.047	-0.012	32.967	0.000	0.000	0.000	0.000	0.000	0.000
64	A	151	LEU	0	-0.007	0.015	31.381	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	152	GLY	0	0.061	0.051	32.789	0.000	0.000	0.000	0.000	0.000	0.000
66	A	153	ASP	-1	-0.775	-0.855	32.581	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	154	SER	0	-0.041	-0.031	34.265	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	155	GLU	-1	-0.826	-0.897	33.414	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	156	THR	0	-0.059	-0.034	30.613	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	157	THR	0	0.010	0.000	29.032	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	158	ARG	1	0.861	0.923	27.564	0.043	0.043	0.000	0.000	0.000	0.000
72	A	159	VAL	0	0.030	0.018	23.478	0.000	0.000	0.000	0.000	0.000	0.000
73	A	160	LYS	1	0.894	0.943	26.246	0.101	0.101	0.000	0.000	0.000	0.000
74	A	161	ILE	0	0.040	0.016	21.724	0.003	0.003	0.000	0.000	0.000	0.000
75	A	162	ASN	0	-0.069	-0.020	25.176	0.008	0.008	0.000	0.000	0.000	0.000
76	A	163	SER	0	0.015	-0.001	25.302	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	164	VAL	0	0.007	-0.006	19.036	0.002	0.002	0.000	0.000	0.000	0.000
78	A	165	ILE	0	-0.003	0.011	22.070	0.000	0.000	0.000	0.000	0.000	0.000
79	A	166	LEU	0	0.020	0.003	16.055	0.000	0.000	0.000	0.000	0.000	0.000
80	A	167	ASP	-1	-0.797	-0.868	19.375	-0.235	-0.235	0.000	0.000	0.000	0.000
81	A	168	LYS	1	0.856	0.902	14.913	0.356	0.356	0.000	0.000	0.000	0.000
82	A	169	PRO	0	-0.034	-0.022	15.503	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	170	HIS	1	0.808	0.872	17.651	0.228	0.228	0.000	0.000	0.000	0.000
84	A	171	GLY	0	0.073	0.067	14.547	0.019	0.019	0.000	0.000	0.000	0.000
85	A	172	VAL	0	-0.020	-0.003	15.176	0.036	0.036	0.000	0.000	0.000	0.000
86	A	173	ALA	0	0.001	-0.003	17.393	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	174	THR	0	-0.048	-0.022	19.339	0.030	0.030	0.000	0.000	0.000	0.000
88	A	175	ILE	0	0.010	0.000	18.517	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	176	ARG	1	0.876	0.935	22.994	0.116	0.116	0.000	0.000	0.000	0.000
90	A	177	PHE	0	-0.011	-0.016	24.882	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	178	THR	0	0.018	-0.003	27.015	0.009	0.009	0.000	0.000	0.000	0.000
92	A	179	THR	0	0.046	0.032	27.986	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	180	VAL	0	-0.026	-0.013	30.427	0.003	0.003	0.000	0.000	0.000	0.000
94	A	181	ARG	1	0.824	0.881	32.194	0.020	0.020	0.000	0.000	0.000	0.000
95	A	182	ARG	1	0.840	0.909	34.359	0.021	0.021	0.000	0.000	0.000	0.000
96	A	183	VAL	0	0.054	0.026	36.123	0.002	0.002	0.000	0.000	0.000	0.000
97	A	184	ARG	1	0.784	0.869	32.420	0.009	0.009	0.000	0.000	0.000	0.000
98	A	185	SER	0	0.009	0.013	39.230	0.001	0.001	0.000	0.000	0.000	0.000
99	A	186	ASN	0	-0.038	0.000	41.156	0.002	0.002	0.000	0.000	0.000	0.000
100	A	187	PRO	0	0.034	0.016	42.589	0.000	0.000	0.000	0.000	0.000	0.000
101	A	188	VAL	0	-0.027	-0.022	42.239	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	189	ASP	-1	-0.806	-0.882	36.443	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	190	ASP	-1	-0.831	-0.909	37.413	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	191	GLN	0	-0.008	-0.018	37.969	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	192	PRO	0	-0.019	-0.013	34.873	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	193	GLN	0	-0.011	0.015	33.283	0.000	0.000	0.000	0.000	0.000	0.000
107	A	194	ARG	1	0.812	0.884	30.550	0.076	0.076	0.000	0.000	0.000	0.000
108	A	195	TRP	0	0.017	0.007	28.058	0.005	0.005	0.000	0.000	0.000	0.000
109	A	196	ILE	0	-0.015	-0.009	26.260	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	197	ALA	0	0.032	0.026	21.891	0.008	0.008	0.000	0.000	0.000	0.000
111	A	198	ILE	0	-0.053	-0.031	22.643	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	199	MET	0	-0.041	-0.019	16.342	0.012	0.012	0.000	0.000	0.000	0.000
113	A	200	GLY	0	0.038	0.029	17.009	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	201	TYR	0	-0.101	-0.089	11.089	0.057	0.057	0.000	0.000	0.000	0.000
115	A	202	GLU	-1	-0.741	-0.851	9.052	0.006	0.006	0.000	0.000	0.000	0.000
116	A	203	TYR	0	-0.038	-0.041	4.512	-0.084	0.018	-0.001	-0.006	-0.095	0.000
117	A	204	LYS	1	0.780	0.891	4.880	-0.371	-0.371	0.000	0.000	0.000	0.000
118	A	205	SER	0	0.020	-0.005	3.201	1.106	2.539	0.256	-0.681	-1.008	0.005
119	A	206	LEU	0	-0.030	-0.019	4.183	-2.516	-2.234	0.003	-0.064	-0.221	0.001
120	A	207	ALA	0	-0.004	0.000	5.370	0.410	0.410	0.000	0.000	0.000	0.000
121	A	208	MET	0	-0.027	-0.007	2.834	-0.733	-0.299	0.104	-0.146	-0.391	0.000
122	A	209	ASN	0	0.014	-0.003	7.865	0.096	0.096	0.000	0.000	0.000	0.000
123	A	210	ALA	0	0.017	-0.012	9.311	0.009	0.009	0.000	0.000	0.000	0.000
124	A	211	GLU	-1	-0.843	-0.906	10.984	0.195	0.195	0.000	0.000	0.000	0.000
125	A	212	GLN	0	0.039	0.005	8.441	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	213	ARG	1	0.916	0.960	4.670	-2.260	-2.151	-0.001	-0.006	-0.102	0.000
127	A	214	TYR	0	-0.017	0.000	7.305	-0.212	-0.212	0.000	0.000	0.000	0.000
128	A	215	VAL	0	-0.013	0.005	10.019	-0.074	-0.074	0.000	0.000	0.000	0.000
129	A	216	ASN	0	-0.058	-0.052	6.502	-0.471	-0.471	0.000	0.000	0.000	0.000
130	A	217	PRO	0	0.020	0.015	4.896	-0.548	-0.358	-0.001	-0.020	-0.169	0.000
131	A	218	LEU	0	-0.035	-0.022	2.334	-6.991	-3.560	2.513	-2.308	-3.636	-0.018
132	A	219	GLY	0	0.053	0.037	2.299	-2.736	-2.173	3.143	-1.521	-2.185	-0.026
133	A	220	PHE	0	-0.033	-0.008	4.088	0.395	0.427	0.001	-0.002	-0.031	0.000
134	A	221	ARG	1	0.835	0.897	6.865	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	222	VAL	0	0.033	0.018	9.975	-0.040	-0.040	0.000	0.000	0.000	0.000
136	A	223	THR	0	-0.013	-0.016	12.929	0.061	0.061	0.000	0.000	0.000	0.000
137	A	224	SER	0	-0.019	-0.010	15.240	0.022	0.022	0.000	0.000	0.000	0.000
138	A	225	TYR	0	-0.042	-0.063	18.363	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	226	ARG	1	0.931	0.975	20.596	0.102	0.102	0.000	0.000	0.000	0.000
140	A	227	VAL	0	0.041	0.021	24.025	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	228	ASN	0	-0.028	-0.004	26.332	0.004	0.004	0.000	0.000	0.000	0.000
142	A	229	PRO	0	0.069	0.026	29.806	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	230	GLU	-1	-0.817	-0.868	31.911	-0.090	-0.090	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:88:THR)