FMO DATABASE

FMODB ID: Z6RNN

Calculation Name: 3OQ4-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OQ4

Chain ID: C

ChEMBL ID:

UniProt ID: P32325

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:

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-790884.252306
FMO2-HF: Nuclear repulsion	749738.46844
FMO2-HF: Total energy	-41145.783866
FMO2-MP2: Total energy	-41266.312617

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(C:123:ASP)

Summations of interaction energy for fragment #1(C:123:ASP)

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.
-93.166	-88.17	0.314	-2.471	-2.839	0.022

Interaction energy analysis for fragmet #1(C:123:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.895 / q_NPA : -0.953

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	C	125	ARG	1	0.910	0.967	2.923	-49.123	-46.456	0.066	-1.164	-1.569	0.008
4	C	126	ILE	0	0.018	0.005	5.498	-3.654	-3.654	0.000	0.000	0.000	0.000
5	C	127	TYR	0	0.012	0.021	9.210	-0.677	-0.677	0.000	0.000	0.000	0.000
6	C	128	PHE	0	-0.014	-0.034	12.104	-0.875	-0.875	0.000	0.000	0.000	0.000
7	C	129	ASP	-1	-0.772	-0.871	15.630	13.982	13.982	0.000	0.000	0.000	0.000
8	C	130	ILE	0	-0.034	-0.017	18.365	-0.274	-0.274	0.000	0.000	0.000	0.000
9	C	131	THR	0	-0.037	-0.004	21.190	-0.736	-0.736	0.000	0.000	0.000	0.000
10	C	132	ASP	-1	-0.827	-0.887	23.599	12.126	12.126	0.000	0.000	0.000	0.000
11	C	133	ASP	-1	-0.829	-0.924	26.340	11.044	11.044	0.000	0.000	0.000	0.000
12	C	134	VAL	0	0.022	0.018	28.824	-0.313	-0.313	0.000	0.000	0.000	0.000
13	C	135	GLU	-1	-0.935	-0.947	30.989	8.492	8.492	0.000	0.000	0.000	0.000
14	C	136	MET	0	-0.004	-0.015	28.095	-0.089	-0.089	0.000	0.000	0.000	0.000
15	C	137	ASN	0	0.041	0.015	34.149	0.250	0.250	0.000	0.000	0.000	0.000
16	C	138	THR	0	0.057	0.006	33.878	0.282	0.282	0.000	0.000	0.000	0.000
17	C	139	TYR	0	0.039	0.023	33.065	0.326	0.326	0.000	0.000	0.000	0.000
18	C	140	ASN	0	0.005	-0.009	31.687	0.459	0.459	0.000	0.000	0.000	0.000
19	C	141	LYS	1	1.024	1.016	29.199	-9.265	-9.265	0.000	0.000	0.000	0.000
20	C	142	SER	0	0.012	0.016	28.144	0.496	0.496	0.000	0.000	0.000	0.000
21	C	143	LYS	1	0.895	0.946	28.046	-9.406	-9.406	0.000	0.000	0.000	0.000
22	C	144	MET	0	-0.024	-0.016	24.710	0.296	0.296	0.000	0.000	0.000	0.000
23	C	145	ASP	-1	-0.868	-0.941	23.671	12.892	12.892	0.000	0.000	0.000	0.000
24	C	146	LYS	1	0.980	0.989	22.950	-10.052	-10.052	0.000	0.000	0.000	0.000
25	C	147	ARG	1	0.950	0.979	22.702	-11.045	-11.045	0.000	0.000	0.000	0.000
26	C	148	ARG	1	0.885	0.937	18.563	-13.678	-13.678	0.000	0.000	0.000	0.000
27	C	149	ASP	-1	-0.884	-0.927	18.230	15.673	15.673	0.000	0.000	0.000	0.000
28	C	150	LEU	0	-0.016	0.009	18.339	0.855	0.855	0.000	0.000	0.000	0.000
29	C	151	LEU	0	0.008	0.001	16.246	0.663	0.663	0.000	0.000	0.000	0.000
30	C	152	LYS	1	0.926	0.976	14.165	-16.848	-16.848	0.000	0.000	0.000	0.000
31	C	153	ARG	1	0.941	0.961	13.644	-13.419	-13.419	0.000	0.000	0.000	0.000
32	C	154	GLY	0	0.041	0.034	14.582	0.684	0.684	0.000	0.000	0.000	0.000
33	C	155	PHE	0	-0.010	-0.027	9.931	0.528	0.528	0.000	0.000	0.000	0.000
34	C	156	LEU	0	-0.032	-0.011	9.524	2.225	2.225	0.000	0.000	0.000	0.000
35	C	157	THR	0	-0.022	-0.003	10.359	1.466	1.466	0.000	0.000	0.000	0.000
36	C	158	LEU	0	-0.039	-0.018	9.884	0.207	0.207	0.000	0.000	0.000	0.000
37	C	159	GLY	0	0.006	0.018	7.077	1.571	1.571	0.000	0.000	0.000	0.000
38	C	160	ALA	0	-0.074	-0.029	5.143	7.345	7.345	0.000	0.000	0.000	0.000
39	C	161	GLN	0	0.016	-0.002	2.816	-15.659	-13.330	0.248	-1.307	-1.270	0.014
40	C	162	ILE	0	-0.031	-0.021	7.307	-1.667	-1.667	0.000	0.000	0.000	0.000
41	C	163	THR	0	-0.022	-0.011	8.016	-0.837	-0.837	0.000	0.000	0.000	0.000
42	C	164	GLN	0	-0.001	-0.008	10.541	-2.454	-2.454	0.000	0.000	0.000	0.000
43	C	165	PHE	0	0.029	0.013	12.763	-1.476	-1.476	0.000	0.000	0.000	0.000
44	C	166	PHE	0	0.002	0.001	12.098	1.577	1.577	0.000	0.000	0.000	0.000
45	C	167	ASP	-1	-0.804	-0.883	10.061	25.765	25.765	0.000	0.000	0.000	0.000
46	C	168	THR	0	-0.010	-0.030	11.199	0.719	0.719	0.000	0.000	0.000	0.000
47	C	169	THR	0	-0.040	-0.027	6.411	1.936	1.936	0.000	0.000	0.000	0.000
48	C	170	VAL	0	-0.041	-0.015	5.912	4.034	4.034	0.000	0.000	0.000	0.000
49	C	171	THR	0	0.068	0.019	4.809	-0.719	-0.719	0.000	0.000	0.000	0.000
50	C	172	ILE	0	-0.087	-0.039	7.880	-2.582	-2.582	0.000	0.000	0.000	0.000
51	C	173	VAL	0	0.038	0.024	10.531	0.504	0.504	0.000	0.000	0.000	0.000
52	C	174	ILE	0	-0.056	-0.024	13.191	-0.939	-0.939	0.000	0.000	0.000	0.000
53	C	175	THR	0	-0.022	-0.045	16.014	-0.329	-0.329	0.000	0.000	0.000	0.000
54	C	176	ARG	1	0.768	0.837	19.514	-12.961	-12.961	0.000	0.000	0.000	0.000
55	C	177	ARG	1	0.791	0.893	21.375	-13.406	-13.406	0.000	0.000	0.000	0.000
56	C	178	SER	0	-0.009	-0.012	23.813	0.292	0.292	0.000	0.000	0.000	0.000
57	C	179	VAL	0	0.006	-0.019	21.011	0.092	0.092	0.000	0.000	0.000	0.000
58	C	180	GLU	-1	-0.980	-0.985	23.586	10.745	10.745	0.000	0.000	0.000	0.000
59	C	181	ASN	0	0.000	-0.011	26.399	-0.397	-0.397	0.000	0.000	0.000	0.000
60	C	182	ILE	0	0.004	0.002	20.547	-0.027	-0.027	0.000	0.000	0.000	0.000
61	C	183	TYR	0	-0.030	-0.016	24.778	-0.006	-0.006	0.000	0.000	0.000	0.000
62	C	184	LEU	0	-0.008	0.011	26.819	-0.204	-0.204	0.000	0.000	0.000	0.000
63	C	185	LEU	0	-0.056	-0.006	23.742	-0.192	-0.192	0.000	0.000	0.000	0.000
64	C	186	LYS	1	0.998	0.991	26.537	-10.026	-10.026	0.000	0.000	0.000	0.000
65	C	187	ASP	-1	-0.851	-0.916	24.297	11.734	11.734	0.000	0.000	0.000	0.000
66	C	188	THR	0	-0.087	-0.058	22.678	0.701	0.701	0.000	0.000	0.000	0.000
67	C	189	ASP	-1	-0.761	-0.854	21.874	13.528	13.528	0.000	0.000	0.000	0.000
68	C	190	ILE	0	0.035	0.007	16.726	0.247	0.247	0.000	0.000	0.000	0.000
69	C	191	LEU	0	0.007	0.003	17.488	0.905	0.905	0.000	0.000	0.000	0.000
70	C	192	SER	0	0.009	0.000	19.267	0.227	0.227	0.000	0.000	0.000	0.000
71	C	193	ARG	1	0.932	0.969	16.285	-15.998	-15.998	0.000	0.000	0.000	0.000
72	C	194	ALA	0	0.050	0.022	14.856	0.600	0.600	0.000	0.000	0.000	0.000
73	C	195	LYS	1	0.923	0.969	15.534	-14.583	-14.583	0.000	0.000	0.000	0.000
74	C	196	LYS	1	0.962	0.989	17.775	-13.304	-13.304	0.000	0.000	0.000	0.000
75	C	197	ASN	0	-0.098	-0.064	13.376	0.257	0.257	0.000	0.000	0.000	0.000
76	C	198	TYR	0	-0.020	0.001	13.235	0.947	0.947	0.000	0.000	0.000	0.000
77	C	199	MET	0	-0.019	0.029	10.763	0.630	0.630	0.000	0.000	0.000	0.000
78	C	200	LYS	1	0.880	0.942	9.969	-23.587	-23.587	0.000	0.000	0.000	0.000
79	C	201	VAL	0	0.048	0.024	13.364	0.589	0.589	0.000	0.000	0.000	0.000
80	C	202	TRP	0	-0.086	-0.040	12.124	-0.810	-0.810	0.000	0.000	0.000	0.000
81	C	203	SER	0	0.117	0.068	17.338	0.327	0.327	0.000	0.000	0.000	0.000
82	C	204	TYR	0	0.081	0.018	19.070	0.462	0.462	0.000	0.000	0.000	0.000
83	C	205	GLU	-1	-0.880	-0.940	20.190	12.845	12.845	0.000	0.000	0.000	0.000
84	C	206	LYS	1	0.885	0.947	17.044	-15.646	-15.646	0.000	0.000	0.000	0.000
85	C	207	ALA	0	0.011	0.005	15.840	0.457	0.457	0.000	0.000	0.000	0.000
86	C	208	ALA	0	0.025	-0.003	16.817	0.443	0.443	0.000	0.000	0.000	0.000
87	C	209	ARG	1	0.939	0.970	19.412	-13.053	-13.053	0.000	0.000	0.000	0.000
88	C	210	PHE	0	-0.017	-0.002	11.220	-0.115	-0.115	0.000	0.000	0.000	0.000
89	C	211	LEU	0	0.041	0.020	13.498	0.246	0.246	0.000	0.000	0.000	0.000
90	C	212	LYS	1	0.953	0.978	16.540	-12.877	-12.877	0.000	0.000	0.000	0.000
91	C	213	ASN	0	-0.029	-0.018	18.480	-0.753	-0.753	0.000	0.000	0.000	0.000
92	C	214	LEU	0	-0.062	-0.016	13.052	0.240	0.240	0.000	0.000	0.000	0.000
93	C	215	ASP	-1	-0.905	-0.941	17.299	14.142	14.142	0.000	0.000	0.000	0.000
94	C	216	VAL	0	-0.057	-0.029	15.230	0.037	0.037	0.000	0.000	0.000	0.000
95	C	217	ASP	-1	-0.873	-0.945	18.693	12.047	12.047	0.000	0.000	0.000	0.000
96	C	218	LEU	0	-0.040	-0.043	18.193	0.113	0.113	0.000	0.000	0.000	0.000
97	C	219	ASP	-1	-0.898	-0.947	21.516	11.909	11.909	0.000	0.000	0.000	0.000
98	C	220	HIS	0	-0.067	-0.020	24.464	-0.630	-0.630	0.000	0.000	0.000	0.000
99	C	221	LEU	0	-0.092	-0.038	17.914	0.366	0.366	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:123:ASP)