FMO DATABASE

FMODB ID: QY7NY

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	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	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-794322.647861
FMO2-HF: Nuclear repulsion	753176.044419
FMO2-HF: Total energy	-41146.603441
FMO2-MP2: Total energy	-41267.187656

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.
-142.978	-144.055	18.997	-8.522	-9.396	0.108

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 : -0.822 / q_NPA : -0.924

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	0.875	0.935	2.573	-65.513	-60.600	1.447	-2.534	-3.826	0.027
4	C	126	ILE	0	0.004	0.000	5.564	-6.705	-6.677	-0.001	-0.005	-0.021	0.000
5	C	127	TYR	0	0.024	0.026	9.101	-1.199	-1.199	0.000	0.000	0.000	0.000
6	C	128	PHE	0	-0.001	-0.020	12.226	-1.230	-1.230	0.000	0.000	0.000	0.000
7	C	129	ASP	-1	-0.753	-0.837	15.530	15.262	15.262	0.000	0.000	0.000	0.000
8	C	130	ILE	0	0.032	0.009	18.436	-0.521	-0.521	0.000	0.000	0.000	0.000
9	C	131	THR	0	-0.057	-0.021	20.973	-0.856	-0.856	0.000	0.000	0.000	0.000
10	C	132	ASP	-1	-0.833	-0.893	23.666	12.830	12.830	0.000	0.000	0.000	0.000
11	C	133	ASP	-1	-0.807	-0.917	26.573	11.846	11.846	0.000	0.000	0.000	0.000
12	C	134	VAL	0	0.003	0.010	29.173	-0.408	-0.408	0.000	0.000	0.000	0.000
13	C	135	GLU	-1	-0.937	-0.952	30.945	9.028	9.028	0.000	0.000	0.000	0.000
14	C	136	MET	0	-0.008	-0.008	27.304	-0.100	-0.100	0.000	0.000	0.000	0.000
15	C	137	ASN	0	0.076	0.030	33.625	0.303	0.303	0.000	0.000	0.000	0.000
16	C	138	THR	0	0.061	0.014	33.081	0.301	0.301	0.000	0.000	0.000	0.000
17	C	139	TYR	0	0.034	0.030	32.165	0.397	0.397	0.000	0.000	0.000	0.000
18	C	140	ASN	0	0.026	-0.002	31.437	0.450	0.450	0.000	0.000	0.000	0.000
19	C	141	LYS	1	1.010	1.010	28.541	-9.997	-9.997	0.000	0.000	0.000	0.000
20	C	142	SER	0	0.039	0.029	27.368	0.450	0.450	0.000	0.000	0.000	0.000
21	C	143	LYS	1	0.858	0.929	27.172	-9.847	-9.847	0.000	0.000	0.000	0.000
22	C	144	MET	0	0.029	0.021	24.352	0.367	0.367	0.000	0.000	0.000	0.000
23	C	145	ASP	-1	-0.806	-0.898	22.950	14.411	14.411	0.000	0.000	0.000	0.000
24	C	146	LYS	1	0.905	0.944	22.224	-10.568	-10.568	0.000	0.000	0.000	0.000
25	C	147	ARG	1	0.826	0.893	22.438	-12.322	-12.322	0.000	0.000	0.000	0.000
26	C	148	ARG	1	0.817	0.893	18.170	-14.515	-14.515	0.000	0.000	0.000	0.000
27	C	149	ASP	-1	-0.785	-0.889	17.716	18.027	18.027	0.000	0.000	0.000	0.000
28	C	150	LEU	0	-0.042	-0.002	18.131	0.745	0.745	0.000	0.000	0.000	0.000
29	C	151	LEU	0	-0.005	-0.001	16.195	0.662	0.662	0.000	0.000	0.000	0.000
30	C	152	LYS	1	0.858	0.931	13.497	-18.374	-18.374	0.000	0.000	0.000	0.000
31	C	153	ARG	1	0.928	0.961	13.393	-13.745	-13.745	0.000	0.000	0.000	0.000
32	C	154	GLY	0	0.055	0.049	14.577	0.642	0.642	0.000	0.000	0.000	0.000
33	C	155	PHE	0	-0.013	-0.030	10.097	0.558	0.558	0.000	0.000	0.000	0.000
34	C	156	LEU	0	-0.021	-0.007	9.731	2.439	2.439	0.000	0.000	0.000	0.000
35	C	157	THR	0	-0.033	-0.023	10.712	0.770	0.770	0.000	0.000	0.000	0.000
36	C	158	LEU	0	-0.047	-0.018	9.862	-0.323	-0.323	0.000	0.000	0.000	0.000
37	C	159	GLY	0	0.004	0.015	7.818	1.764	1.764	0.000	0.000	0.000	0.000
38	C	160	ALA	0	-0.060	-0.026	5.175	8.259	8.339	-0.001	-0.003	-0.076	0.000
39	C	161	GLN	0	-0.005	-0.008	1.964	-39.920	-46.196	17.553	-5.915	-5.361	0.081
40	C	162	ILE	0	-0.016	-0.019	6.062	-2.321	-2.321	0.000	0.000	0.000	0.000
41	C	163	THR	0	-0.030	-0.022	7.544	-0.435	-0.435	0.000	0.000	0.000	0.000
42	C	164	GLN	0	-0.013	-0.009	10.050	-2.728	-2.728	0.000	0.000	0.000	0.000
43	C	165	PHE	0	0.011	0.002	12.231	-1.907	-1.907	0.000	0.000	0.000	0.000
44	C	166	PHE	0	0.031	0.012	11.962	1.938	1.938	0.000	0.000	0.000	0.000
45	C	167	ASP	-1	-0.791	-0.867	9.651	29.236	29.236	0.000	0.000	0.000	0.000
46	C	168	THR	0	0.031	-0.005	11.018	0.673	0.673	0.000	0.000	0.000	0.000
47	C	169	THR	0	-0.067	-0.043	5.859	2.137	2.137	0.000	0.000	0.000	0.000
48	C	170	VAL	0	-0.032	-0.007	5.838	6.936	6.936	0.000	0.000	0.000	0.000
49	C	171	THR	0	0.019	-0.006	4.222	-2.894	-2.716	-0.001	-0.065	-0.112	0.000
50	C	172	ILE	0	-0.077	-0.038	7.463	-3.590	-3.590	0.000	0.000	0.000	0.000
51	C	173	VAL	0	0.020	0.019	10.307	0.793	0.793	0.000	0.000	0.000	0.000
52	C	174	ILE	0	-0.030	-0.008	12.894	-1.237	-1.237	0.000	0.000	0.000	0.000
53	C	175	THR	0	-0.024	-0.052	16.119	-0.386	-0.386	0.000	0.000	0.000	0.000
54	C	176	ARG	1	0.715	0.801	19.747	-14.160	-14.160	0.000	0.000	0.000	0.000
55	C	177	ARG	1	0.775	0.872	21.314	-14.673	-14.673	0.000	0.000	0.000	0.000
56	C	178	SER	0	0.016	0.007	23.916	0.330	0.330	0.000	0.000	0.000	0.000
57	C	179	VAL	0	-0.021	-0.030	20.048	0.040	0.040	0.000	0.000	0.000	0.000
58	C	180	GLU	-1	-0.969	-0.977	22.843	11.342	11.342	0.000	0.000	0.000	0.000
59	C	181	ASN	0	0.003	-0.018	25.533	-0.485	-0.485	0.000	0.000	0.000	0.000
60	C	182	ILE	0	0.000	0.004	20.061	-0.029	-0.029	0.000	0.000	0.000	0.000
61	C	183	TYR	0	-0.047	-0.016	24.278	-0.001	-0.001	0.000	0.000	0.000	0.000
62	C	184	LEU	0	0.005	0.015	26.416	-0.327	-0.327	0.000	0.000	0.000	0.000
63	C	185	LEU	0	-0.053	-0.005	23.459	-0.175	-0.175	0.000	0.000	0.000	0.000
64	C	186	LYS	1	0.989	0.988	26.730	-10.581	-10.581	0.000	0.000	0.000	0.000
65	C	187	ASP	-1	-0.787	-0.874	23.711	13.573	13.573	0.000	0.000	0.000	0.000
66	C	188	THR	0	0.017	-0.007	22.304	0.509	0.509	0.000	0.000	0.000	0.000
67	C	189	ASP	-1	-0.802	-0.863	21.735	14.854	14.854	0.000	0.000	0.000	0.000
68	C	190	ILE	0	0.021	0.007	16.908	0.374	0.374	0.000	0.000	0.000	0.000
69	C	191	LEU	0	0.006	0.003	17.224	1.018	1.018	0.000	0.000	0.000	0.000
70	C	192	SER	0	0.013	-0.005	18.808	0.273	0.273	0.000	0.000	0.000	0.000
71	C	193	ARG	1	0.899	0.959	15.853	-17.777	-17.777	0.000	0.000	0.000	0.000
72	C	194	ALA	0	0.045	0.019	14.422	0.613	0.613	0.000	0.000	0.000	0.000
73	C	195	LYS	1	0.845	0.918	14.803	-17.285	-17.285	0.000	0.000	0.000	0.000
74	C	196	LYS	1	0.839	0.904	17.154	-13.461	-13.461	0.000	0.000	0.000	0.000
75	C	197	ASN	0	-0.064	-0.039	13.051	0.054	0.054	0.000	0.000	0.000	0.000
76	C	198	TYR	0	-0.008	-0.006	12.527	1.287	1.287	0.000	0.000	0.000	0.000
77	C	199	MET	0	-0.008	0.042	10.279	0.268	0.268	0.000	0.000	0.000	0.000
78	C	200	LYS	1	0.919	0.966	8.697	-28.535	-28.535	0.000	0.000	0.000	0.000
79	C	201	VAL	0	0.040	0.017	12.412	0.715	0.715	0.000	0.000	0.000	0.000
80	C	202	TRP	0	-0.063	-0.036	12.077	-0.914	-0.914	0.000	0.000	0.000	0.000
81	C	203	SER	0	0.086	0.031	17.454	0.276	0.276	0.000	0.000	0.000	0.000
82	C	204	TYR	0	0.056	0.016	19.079	0.365	0.365	0.000	0.000	0.000	0.000
83	C	205	GLU	-1	-0.713	-0.832	20.431	13.684	13.684	0.000	0.000	0.000	0.000
84	C	206	LYS	1	0.869	0.961	17.272	-16.232	-16.232	0.000	0.000	0.000	0.000
85	C	207	ALA	0	0.027	0.015	16.099	0.395	0.395	0.000	0.000	0.000	0.000
86	C	208	ALA	0	0.025	0.003	17.004	0.435	0.435	0.000	0.000	0.000	0.000
87	C	209	ARG	1	0.899	0.936	19.635	-13.584	-13.584	0.000	0.000	0.000	0.000
88	C	210	PHE	0	-0.007	-0.002	11.039	-0.051	-0.051	0.000	0.000	0.000	0.000
89	C	211	LEU	0	0.019	0.008	13.468	0.197	0.197	0.000	0.000	0.000	0.000
90	C	212	LYS	1	0.825	0.887	16.452	-13.340	-13.340	0.000	0.000	0.000	0.000
91	C	213	ASN	0	-0.062	-0.028	18.350	-0.900	-0.900	0.000	0.000	0.000	0.000
92	C	214	LEU	0	-0.055	-0.021	13.048	0.280	0.280	0.000	0.000	0.000	0.000
93	C	215	ASP	-1	-0.893	-0.933	17.268	14.321	14.321	0.000	0.000	0.000	0.000
94	C	216	VAL	0	-0.035	-0.017	15.161	-0.101	-0.101	0.000	0.000	0.000	0.000
95	C	217	ASP	-1	-0.786	-0.884	18.631	12.626	12.626	0.000	0.000	0.000	0.000
96	C	218	LEU	0	-0.040	-0.046	17.940	0.101	0.101	0.000	0.000	0.000	0.000
97	C	219	ASP	-1	-0.853	-0.893	21.413	12.619	12.619	0.000	0.000	0.000	0.000
98	C	220	HIS	0	-0.057	-0.040	24.662	-0.717	-0.717	0.000	0.000	0.000	0.000
99	C	221	LEU	0	-0.075	-0.013	17.790	0.218	0.218	0.000	0.000	0.000	0.000

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