FMO DATABASE

FMODB ID: 7J8YK

Calculation Name: 3R3P-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3R3P

Chain ID: A

ChEMBL ID:

UniProt ID: A7KV39

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:

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	99
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-765769.787341
FMO2-HF: Nuclear repulsion	726049.443374
FMO2-HF: Total energy	-39720.343967
FMO2-MP2: Total energy	-39839.033979

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:166:ACE )

Summations of interaction energy for fragment #1(A:166: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.
3.448	7.995	2.761	-3.373	-3.935	-0.019

Interaction energy analysis for fragmet #1(A:166:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.124 / q_NPA : 0.060

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	168	THR	0	0.038	0.028	3.835	0.482	1.327	-0.006	-0.397	-0.443	0.000
4	A	169	PRO	0	0.098	0.026	5.020	0.347	0.416	0.000	-0.003	-0.065	0.000
5	A	170	GLU	-1	-0.820	-0.897	7.179	0.249	0.249	0.000	0.000	0.000	0.000
6	A	171	ARG	1	0.906	0.968	2.380	0.190	0.743	1.714	-0.885	-1.381	0.000
7	A	172	ARG	1	0.950	0.962	2.734	-0.176	0.544	0.291	-0.350	-0.661	-0.002
8	A	173	VAL	0	0.027	0.018	4.614	-0.201	-0.167	0.000	-0.010	-0.025	0.000
9	A	174	LYS	1	0.859	0.924	6.706	-0.481	-0.481	0.000	0.000	0.000	0.000
10	A	175	GLU	-1	-0.929	-0.967	2.814	2.549	4.875	0.762	-1.728	-1.360	-0.017
11	A	176	ILE	0	0.010	0.011	6.883	-0.207	-0.207	0.000	0.000	0.000	0.000
12	A	177	LEU	0	-0.034	-0.023	9.609	-0.126	-0.126	0.000	0.000	0.000	0.000
13	A	178	ASP	-1	-0.756	-0.866	9.870	0.381	0.381	0.000	0.000	0.000	0.000
14	A	179	GLU	-1	-0.985	-0.979	9.018	0.704	0.704	0.000	0.000	0.000	0.000
15	A	180	MET	0	-0.131	-0.064	12.532	-0.063	-0.063	0.000	0.000	0.000	0.000
16	A	181	ASP	-1	-0.937	-0.958	14.693	0.153	0.153	0.000	0.000	0.000	0.000
17	A	182	ILE	0	-0.058	-0.020	15.154	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	183	VAL	0	0.016	-0.001	15.101	0.021	0.021	0.000	0.000	0.000	0.000
19	A	184	TYR	0	-0.105	-0.080	11.431	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	185	PHE	0	-0.072	-0.022	16.801	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	186	THR	0	0.026	-0.008	12.362	0.024	0.024	0.000	0.000	0.000	0.000
22	A	187	HIS	0	-0.081	-0.046	12.364	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	188	HIS	0	0.013	0.022	16.717	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	189	VAL	0	0.018	-0.002	19.911	0.000	0.000	0.000	0.000	0.000	0.000
25	A	190	VAL	0	-0.022	-0.019	22.931	0.003	0.003	0.000	0.000	0.000	0.000
26	A	191	GLU	-1	-0.866	-0.936	25.282	0.035	0.035	0.000	0.000	0.000	0.000
27	A	192	GLY	0	-0.030	-0.010	27.778	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	193	TRP	0	-0.060	-0.036	24.109	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	194	ASN	0	0.013	0.010	19.636	0.007	0.007	0.000	0.000	0.000	0.000
30	A	195	VAL	0	-0.011	-0.005	18.509	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	196	ALA	0	0.034	0.034	12.834	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	197	PHE	0	0.040	0.020	9.314	0.011	0.011	0.000	0.000	0.000	0.000
33	A	198	TYR	0	-0.020	-0.004	15.355	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	199	LEU	0	0.065	0.017	15.964	0.004	0.004	0.000	0.000	0.000	0.000
35	A	200	GLY	0	0.015	0.021	19.662	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	201	LYS	1	0.936	0.947	23.374	-0.069	-0.069	0.000	0.000	0.000	0.000
37	A	202	LYS	1	0.925	0.979	25.548	-0.054	-0.054	0.000	0.000	0.000	0.000
38	A	203	LEU	0	0.029	0.032	21.488	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	204	ALA	0	-0.011	-0.011	19.351	0.004	0.004	0.000	0.000	0.000	0.000
40	A	205	ILE	0	0.023	0.017	13.789	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	206	GLU	-1	-0.844	-0.944	15.886	0.063	0.063	0.000	0.000	0.000	0.000
42	A	207	VAL	0	-0.025	0.004	10.589	0.029	0.029	0.000	0.000	0.000	0.000
43	A	208	ASN	0	-0.023	-0.012	13.804	-0.046	-0.046	0.000	0.000	0.000	0.000
44	A	209	GLY	0	0.090	0.043	14.314	0.010	0.010	0.000	0.000	0.000	0.000
45	A	210	VAL	0	0.021	0.014	16.348	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	211	TYR	0	-0.093	-0.069	17.547	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	212	TRP	0	0.094	0.050	14.865	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	213	ALA	0	0.021	0.013	16.755	0.012	0.012	0.000	0.000	0.000	0.000
49	A	214	SER	0	-0.019	-0.008	17.403	0.012	0.012	0.000	0.000	0.000	0.000
50	A	215	LYS	1	0.883	0.975	18.390	0.032	0.032	0.000	0.000	0.000	0.000
51	A	216	GLN	0	0.013	0.001	19.970	0.008	0.008	0.000	0.000	0.000	0.000
52	A	217	LYS	1	0.920	0.955	23.519	0.031	0.031	0.000	0.000	0.000	0.000
53	A	218	ASN	0	0.050	0.005	24.860	0.002	0.002	0.000	0.000	0.000	0.000
54	A	219	VAL	0	0.083	0.050	26.597	0.003	0.003	0.000	0.000	0.000	0.000
55	A	220	ASN	0	0.024	0.007	27.705	0.005	0.005	0.000	0.000	0.000	0.000
56	A	221	LYS	1	0.921	0.968	26.528	0.002	0.002	0.000	0.000	0.000	0.000
57	A	222	ASP	-1	-0.830	-0.915	22.656	0.014	0.014	0.000	0.000	0.000	0.000
58	A	223	LYS	1	0.948	0.973	25.290	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	224	ARG	1	0.915	0.958	28.031	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	225	LYS	1	0.899	0.963	20.275	-0.041	-0.041	0.000	0.000	0.000	0.000
61	A	226	LEU	0	0.034	0.015	22.627	0.003	0.003	0.000	0.000	0.000	0.000
62	A	227	SER	0	-0.087	-0.042	26.535	0.001	0.001	0.000	0.000	0.000	0.000
63	A	228	GLU	-1	-0.856	-0.941	29.666	0.022	0.022	0.000	0.000	0.000	0.000
64	A	229	LEU	0	0.023	0.034	23.988	0.001	0.001	0.000	0.000	0.000	0.000
65	A	230	HIS	0	0.025	0.019	28.088	0.005	0.005	0.000	0.000	0.000	0.000
66	A	231	SER	0	-0.109	-0.068	29.367	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	232	LYS	1	0.935	0.969	30.415	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	233	GLY	0	-0.037	-0.023	30.810	0.001	0.001	0.000	0.000	0.000	0.000
69	A	234	TYR	0	-0.106	-0.060	24.794	0.006	0.006	0.000	0.000	0.000	0.000
70	A	235	ARG	1	0.890	0.959	24.683	-0.068	-0.068	0.000	0.000	0.000	0.000
71	A	236	VAL	0	0.015	-0.004	20.333	0.007	0.007	0.000	0.000	0.000	0.000
72	A	237	LEU	0	0.000	0.015	16.810	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	238	THR	0	-0.027	-0.025	17.421	0.006	0.006	0.000	0.000	0.000	0.000
74	A	239	ILE	0	-0.028	-0.010	11.795	0.000	0.000	0.000	0.000	0.000	0.000
75	A	240	GLU	-1	-0.886	-0.945	14.048	0.044	0.044	0.000	0.000	0.000	0.000
76	A	241	ASP	-1	-0.896	-0.973	11.029	0.031	0.031	0.000	0.000	0.000	0.000
77	A	242	ASP	-1	-0.906	-0.962	10.759	0.018	0.018	0.000	0.000	0.000	0.000
78	A	243	GLU	-1	-0.897	-0.956	12.707	0.161	0.161	0.000	0.000	0.000	0.000
79	A	244	LEU	0	-0.052	-0.025	6.945	0.075	0.075	0.000	0.000	0.000	0.000
80	A	245	ASN	0	-0.116	-0.047	8.835	0.088	0.088	0.000	0.000	0.000	0.000
81	A	246	ASP	-1	-0.865	-0.937	10.618	0.161	0.161	0.000	0.000	0.000	0.000
82	A	247	ILE	0	0.021	-0.005	7.480	0.017	0.017	0.000	0.000	0.000	0.000
83	A	248	ASP	-1	-0.930	-0.957	10.763	0.231	0.231	0.000	0.000	0.000	0.000
84	A	249	LYS	1	0.966	0.999	14.142	-0.154	-0.154	0.000	0.000	0.000	0.000
85	A	250	VAL	0	0.016	0.005	10.945	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	251	LYS	1	0.990	0.989	10.471	-0.542	-0.542	0.000	0.000	0.000	0.000
87	A	252	GLN	0	0.043	0.036	14.012	-0.031	-0.031	0.000	0.000	0.000	0.000
88	A	253	GLN	0	-0.095	-0.057	16.375	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	254	ILE	0	0.052	0.016	12.359	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	255	GLN	0	0.008	0.018	16.702	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	256	LYS	1	0.901	0.946	18.893	-0.150	-0.150	0.000	0.000	0.000	0.000
92	A	257	PHE	0	-0.024	0.018	19.288	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	258	TRP	0	0.090	0.034	19.192	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	259	VAL	0	0.016	-0.003	21.274	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	260	THR	0	-0.080	-0.071	24.088	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	261	HIS	0	-0.041	-0.019	24.260	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	262	ILE	0	-0.047	-0.014	23.417	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	263	SER	0	-0.083	-0.029	25.842	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	264	NME	0	-0.010	0.010	28.506	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:166:ACE )