FMO DATABASE

FMODB ID: R9NY8

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	OptHSide
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	-791270.212959
FMO2-HF: Nuclear repulsion	750123.867135
FMO2-HF: Total energy	-41146.345824
FMO2-MP2: Total energy	-41266.900421

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.
-128.831	-127.626	14.75	-7.985	-7.972	0.097

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 : -0.851 / q_NPA : -0.928

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	0.886	0.935	2.728	-61.497	-57.096	0.451	-2.122	-2.731	0.020
4	C	126	ILE	0	0.007	-0.003	6.072	-5.247	-5.247	0.000	0.000	0.000	0.000
5	C	127	TYR	0	0.025	0.027	9.589	-0.744	-0.744	0.000	0.000	0.000	0.000
6	C	128	PHE	0	-0.008	-0.026	12.407	-1.100	-1.100	0.000	0.000	0.000	0.000
7	C	129	ASP	-1	-0.756	-0.855	15.919	14.764	14.764	0.000	0.000	0.000	0.000
8	C	130	ILE	0	-0.003	-0.008	18.742	-0.357	-0.357	0.000	0.000	0.000	0.000
9	C	131	THR	0	-0.036	-0.004	21.324	-0.790	-0.790	0.000	0.000	0.000	0.000
10	C	132	ASP	-1	-0.833	-0.888	24.039	12.716	12.716	0.000	0.000	0.000	0.000
11	C	133	ASP	-1	-0.814	-0.922	26.782	11.541	11.541	0.000	0.000	0.000	0.000
12	C	134	VAL	0	0.009	0.011	29.277	-0.351	-0.351	0.000	0.000	0.000	0.000
13	C	135	GLU	-1	-0.931	-0.945	31.335	8.809	8.809	0.000	0.000	0.000	0.000
14	C	136	MET	0	-0.006	-0.015	28.121	-0.110	-0.110	0.000	0.000	0.000	0.000
15	C	137	ASN	0	0.072	0.026	34.428	0.272	0.272	0.000	0.000	0.000	0.000
16	C	138	THR	0	0.058	0.014	34.016	0.291	0.291	0.000	0.000	0.000	0.000
17	C	139	TYR	0	0.039	0.029	33.105	0.376	0.376	0.000	0.000	0.000	0.000
18	C	140	ASN	0	0.025	-0.007	31.814	0.484	0.484	0.000	0.000	0.000	0.000
19	C	141	LYS	1	1.032	1.020	29.201	-9.664	-9.664	0.000	0.000	0.000	0.000
20	C	142	SER	0	0.015	0.020	28.192	0.419	0.419	0.000	0.000	0.000	0.000
21	C	143	LYS	1	0.846	0.919	28.074	-9.699	-9.699	0.000	0.000	0.000	0.000
22	C	144	MET	0	-0.007	0.001	24.516	0.306	0.306	0.000	0.000	0.000	0.000
23	C	145	ASP	-1	-0.809	-0.899	23.691	13.918	13.918	0.000	0.000	0.000	0.000
24	C	146	LYS	1	0.922	0.960	22.980	-10.410	-10.410	0.000	0.000	0.000	0.000
25	C	147	ARG	1	0.948	0.971	22.721	-11.548	-11.548	0.000	0.000	0.000	0.000
26	C	148	ARG	1	0.870	0.919	18.718	-14.378	-14.378	0.000	0.000	0.000	0.000
27	C	149	ASP	-1	-0.830	-0.896	18.255	17.260	17.260	0.000	0.000	0.000	0.000
28	C	150	LEU	0	-0.033	0.005	18.362	0.927	0.927	0.000	0.000	0.000	0.000
29	C	151	LEU	0	0.016	0.006	16.251	0.667	0.667	0.000	0.000	0.000	0.000
30	C	152	LYS	1	0.860	0.927	14.189	-17.417	-17.417	0.000	0.000	0.000	0.000
31	C	153	ARG	1	0.944	0.962	13.665	-13.746	-13.746	0.000	0.000	0.000	0.000
32	C	154	GLY	0	0.031	0.033	14.591	0.682	0.682	0.000	0.000	0.000	0.000
33	C	155	PHE	0	0.002	-0.022	9.970	0.430	0.430	0.000	0.000	0.000	0.000
34	C	156	LEU	0	-0.038	-0.010	9.528	2.484	2.484	0.000	0.000	0.000	0.000
35	C	157	THR	0	-0.029	-0.016	10.369	1.416	1.416	0.000	0.000	0.000	0.000
36	C	158	LEU	0	-0.034	-0.015	9.802	-0.004	-0.004	0.000	0.000	0.000	0.000
37	C	159	GLY	0	0.002	0.015	7.065	1.099	1.099	0.000	0.000	0.000	0.000
38	C	160	ALA	0	-0.074	-0.028	5.163	8.779	8.779	0.000	0.000	0.000	0.000
39	C	161	GLN	0	-0.009	-0.012	1.863	-35.211	-38.407	14.299	-5.863	-5.241	0.077
40	C	162	ILE	0	-0.024	-0.024	6.863	-2.032	-2.032	0.000	0.000	0.000	0.000
41	C	163	THR	0	-0.027	-0.014	7.490	-0.969	-0.969	0.000	0.000	0.000	0.000
42	C	164	GLN	0	0.002	-0.005	10.070	-2.775	-2.775	0.000	0.000	0.000	0.000
43	C	165	PHE	0	0.020	0.005	12.219	-1.844	-1.844	0.000	0.000	0.000	0.000
44	C	166	PHE	0	0.009	0.008	11.888	1.948	1.948	0.000	0.000	0.000	0.000
45	C	167	ASP	-1	-0.798	-0.875	9.984	28.529	28.529	0.000	0.000	0.000	0.000
46	C	168	THR	0	0.020	-0.012	11.388	0.410	0.410	0.000	0.000	0.000	0.000
47	C	169	THR	0	-0.077	-0.049	6.445	2.177	2.177	0.000	0.000	0.000	0.000
48	C	170	VAL	0	-0.036	-0.007	6.055	5.339	5.339	0.000	0.000	0.000	0.000
49	C	171	THR	0	0.043	0.006	4.958	-2.469	-2.469	0.000	0.000	0.000	0.000
50	C	172	ILE	0	-0.071	-0.034	7.935	-3.438	-3.438	0.000	0.000	0.000	0.000
51	C	173	VAL	0	0.036	0.027	10.580	0.767	0.767	0.000	0.000	0.000	0.000
52	C	174	ILE	0	-0.050	-0.018	13.068	-1.212	-1.212	0.000	0.000	0.000	0.000
53	C	175	THR	0	-0.028	-0.053	16.070	-0.330	-0.330	0.000	0.000	0.000	0.000
54	C	176	ARG	1	0.723	0.819	19.720	-13.965	-13.965	0.000	0.000	0.000	0.000
55	C	177	ARG	1	0.768	0.864	21.660	-14.207	-14.207	0.000	0.000	0.000	0.000
56	C	178	SER	0	-0.005	-0.003	23.916	0.301	0.301	0.000	0.000	0.000	0.000
57	C	179	VAL	0	0.012	-0.022	20.925	0.090	0.090	0.000	0.000	0.000	0.000
58	C	180	GLU	-1	-0.974	-0.977	23.601	10.992	10.992	0.000	0.000	0.000	0.000
59	C	181	ASN	0	-0.010	-0.025	26.375	-0.497	-0.497	0.000	0.000	0.000	0.000
60	C	182	ILE	0	0.005	0.010	20.716	-0.019	-0.019	0.000	0.000	0.000	0.000
61	C	183	TYR	0	-0.028	-0.015	24.891	-0.002	-0.002	0.000	0.000	0.000	0.000
62	C	184	LEU	0	-0.009	0.012	26.826	-0.218	-0.218	0.000	0.000	0.000	0.000
63	C	185	LEU	0	-0.042	-0.001	23.962	-0.194	-0.194	0.000	0.000	0.000	0.000
64	C	186	LYS	1	0.997	0.990	26.942	-10.319	-10.319	0.000	0.000	0.000	0.000
65	C	187	ASP	-1	-0.801	-0.891	24.311	12.693	12.693	0.000	0.000	0.000	0.000
66	C	188	THR	0	-0.041	-0.029	22.739	0.475	0.475	0.000	0.000	0.000	0.000
67	C	189	ASP	-1	-0.796	-0.859	22.086	14.321	14.321	0.000	0.000	0.000	0.000
68	C	190	ILE	0	0.032	0.007	17.003	0.233	0.233	0.000	0.000	0.000	0.000
69	C	191	LEU	0	0.009	0.006	17.681	0.951	0.951	0.000	0.000	0.000	0.000
70	C	192	SER	0	0.013	-0.005	19.360	0.220	0.220	0.000	0.000	0.000	0.000
71	C	193	ARG	1	0.932	0.972	16.818	-16.726	-16.726	0.000	0.000	0.000	0.000
72	C	194	ALA	0	0.057	0.023	14.874	0.602	0.602	0.000	0.000	0.000	0.000
73	C	195	LYS	1	0.874	0.942	15.445	-16.252	-16.252	0.000	0.000	0.000	0.000
74	C	196	LYS	1	0.891	0.949	17.758	-13.216	-13.216	0.000	0.000	0.000	0.000
75	C	197	ASN	0	-0.082	-0.057	13.225	0.192	0.192	0.000	0.000	0.000	0.000
76	C	198	TYR	0	-0.025	-0.001	13.188	1.034	1.034	0.000	0.000	0.000	0.000
77	C	199	MET	0	-0.002	0.041	10.779	0.605	0.605	0.000	0.000	0.000	0.000
78	C	200	LYS	1	0.886	0.944	9.630	-26.101	-26.101	0.000	0.000	0.000	0.000
79	C	201	VAL	0	0.046	0.021	13.340	0.769	0.769	0.000	0.000	0.000	0.000
80	C	202	TRP	0	-0.074	-0.039	12.255	-0.848	-0.848	0.000	0.000	0.000	0.000
81	C	203	SER	0	0.078	0.023	17.338	0.333	0.333	0.000	0.000	0.000	0.000
82	C	204	TYR	0	0.072	0.019	19.070	0.431	0.431	0.000	0.000	0.000	0.000
83	C	205	GLU	-1	-0.796	-0.877	20.186	13.484	13.484	0.000	0.000	0.000	0.000
84	C	206	LYS	1	0.876	0.948	17.266	-15.776	-15.776	0.000	0.000	0.000	0.000
85	C	207	ALA	0	0.018	0.012	15.892	0.427	0.427	0.000	0.000	0.000	0.000
86	C	208	ALA	0	0.021	-0.002	16.800	0.482	0.482	0.000	0.000	0.000	0.000
87	C	209	ARG	1	0.922	0.954	19.398	-13.282	-13.282	0.000	0.000	0.000	0.000
88	C	210	PHE	0	-0.010	0.003	11.241	-0.094	-0.094	0.000	0.000	0.000	0.000
89	C	211	LEU	0	0.030	0.015	13.394	0.207	0.207	0.000	0.000	0.000	0.000
90	C	212	LYS	1	0.833	0.905	16.512	-13.137	-13.137	0.000	0.000	0.000	0.000
91	C	213	ASN	0	-0.025	-0.013	18.378	-0.781	-0.781	0.000	0.000	0.000	0.000
92	C	214	LEU	0	-0.071	-0.022	12.960	0.177	0.177	0.000	0.000	0.000	0.000
93	C	215	ASP	-1	-0.911	-0.945	17.252	13.991	13.991	0.000	0.000	0.000	0.000
94	C	216	VAL	0	-0.048	-0.024	15.203	0.016	0.016	0.000	0.000	0.000	0.000
95	C	217	ASP	-1	-0.832	-0.909	18.665	12.289	12.289	0.000	0.000	0.000	0.000
96	C	218	LEU	0	-0.041	-0.044	18.054	0.109	0.109	0.000	0.000	0.000	0.000
97	C	219	ASP	-1	-0.812	-0.897	21.507	12.368	12.368	0.000	0.000	0.000	0.000
98	C	220	HIS	0	-0.085	-0.039	24.516	-0.645	-0.645	0.000	0.000	0.000	0.000
99	C	221	LEU	0	-0.076	-0.029	17.863	0.188	0.188	0.000	0.000	0.000	0.000

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