FMO DATABASE

FMODB ID: 89N8Y

Calculation Name: 3Q6A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q6A

Chain ID: A

ChEMBL ID:

UniProt ID: Q49US3

Base Structure: X-ray

Registration Date: 2023-09-21

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	135
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1287091.364707
FMO2-HF: Nuclear repulsion	1232555.366238
FMO2-HF: Total energy	-54535.99847
FMO2-MP2: Total energy	-54695.748952

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:1:MET)

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

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.
-13.217	-4.745	8.987	-6.172	-11.289	-0.041

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : 0.004

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	3	ILE	0	-0.055	-0.027	3.064	-3.357	0.081	0.346	-1.714	-2.070	-0.002
4	A	4	ILE	0	0.031	0.020	4.817	0.838	0.976	-0.001	-0.010	-0.127	0.000
5	A	5	THR	0	-0.029	-0.021	7.457	0.069	0.069	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.794	0.892	10.158	0.659	0.659	0.000	0.000	0.000	0.000
7	A	7	MET	0	-0.005	0.001	13.700	0.034	0.034	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.003	0.022	16.818	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.001	-0.007	20.354	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.845	-0.905	22.937	-0.263	-0.263	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.000	-0.003	26.420	0.022	0.022	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.001	-0.001	27.072	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.851	0.911	24.354	0.317	0.317	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.898	-0.967	25.896	-0.295	-0.295	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.051	-0.020	28.185	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.022	0.004	22.070	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.006	0.010	23.202	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.776	-0.889	24.670	-0.313	-0.313	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.036	-0.009	24.423	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.010	-0.016	18.279	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.002	0.006	23.651	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.753	-0.856	26.086	-0.256	-0.256	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.017	-0.010	28.510	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.932	-0.961	30.025	-0.232	-0.232	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.700	0.827	28.547	0.294	0.294	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.001	0.019	22.247	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.032	0.016	24.829	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.069	-0.028	27.034	0.015	0.015	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.065	-0.051	20.505	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	TRP	0	-0.013	-0.032	16.671	-0.055	-0.055	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.022	0.005	19.426	0.027	0.027	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.021	0.005	23.698	0.012	0.012	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.042	0.023	27.315	0.022	0.022	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.045	-0.032	26.445	-0.042	-0.042	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.000	-0.011	28.388	0.011	0.011	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.877	-0.925	29.735	-0.283	-0.283	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.808	0.893	29.146	0.292	0.292	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.022	-0.025	19.790	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.841	-0.922	26.338	-0.287	-0.287	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.003	-0.011	23.560	-0.035	-0.035	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.039	-0.021	24.310	0.035	0.035	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.830	0.928	25.910	0.316	0.316	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.035	-0.037	24.849	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.019	0.012	24.475	0.028	0.028	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.021	-0.033	25.042	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.054	-0.025	21.713	0.011	0.011	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.770	0.840	25.601	0.255	0.255	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.002	-0.043	22.679	-0.029	-0.029	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.770	-0.871	26.112	-0.246	-0.246	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.887	-0.898	24.674	-0.273	-0.273	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.131	-0.088	21.850	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.896	-0.930	27.603	-0.212	-0.212	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.008	0.014	25.742	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.889	-0.956	25.960	-0.280	-0.280	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.074	-0.016	20.013	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.039	0.028	23.310	0.021	0.021	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.004	0.012	18.971	-0.049	-0.049	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.005	0.012	20.361	0.084	0.084	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.039	0.023	19.936	-0.072	-0.072	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.863	-0.911	16.052	-0.836	-0.836	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.767	0.851	18.612	0.571	0.571	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.003	0.004	20.969	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.843	-0.883	21.319	-0.444	-0.444	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.834	-0.926	24.555	-0.353	-0.353	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.007	-0.014	25.975	0.012	0.012	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.027	-0.008	22.054	0.030	0.030	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.052	-0.027	17.322	-0.057	-0.057	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.048	0.033	19.012	0.057	0.057	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.023	-0.018	15.862	-0.102	-0.102	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.038	0.014	15.835	0.104	0.104	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.015	-0.019	12.971	-0.212	-0.212	0.000	0.000	0.000	0.000
72	A	72	TRP	0	0.002	0.009	13.384	0.184	0.184	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.000	-0.008	13.164	-0.153	-0.153	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.040	-0.023	10.991	0.096	0.096	0.000	0.000	0.000	0.000
75	A	75	HIS	1	0.831	0.930	6.837	2.504	2.504	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.046	0.029	8.448	0.258	0.258	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.003	0.003	10.142	-0.453	-0.453	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.064	-0.030	12.211	0.141	0.141	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.010	0.004	13.466	-0.122	-0.122	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.010	-0.007	14.520	-0.039	-0.039	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.001	0.003	17.901	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.829	-0.898	18.450	-0.473	-0.473	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.829	-0.910	22.045	-0.263	-0.263	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.068	-0.062	22.844	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.970	-0.988	24.951	-0.141	-0.141	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.015	-0.005	26.459	0.012	0.012	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.017	-0.006	26.888	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.014	-0.001	21.772	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.024	-0.005	17.339	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.023	0.014	16.566	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.008	-0.017	12.995	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.026	0.027	11.202	0.069	0.069	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.029	-0.024	7.530	-0.181	-0.181	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.775	-0.851	7.976	-1.687	-1.687	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.800	0.868	5.481	2.589	2.589	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.881	-0.945	3.331	-3.496	-3.029	0.013	-0.120	-0.361	0.000
97	A	97	PHE	0	-0.013	-0.012	2.627	1.201	2.984	0.323	-0.548	-1.557	-0.001
98	A	98	ASP	-1	-0.805	-0.892	2.076	-7.502	-6.286	4.177	-2.723	-2.671	-0.037
99	A	99	THR	0	-0.001	-0.020	2.597	-0.675	0.496	1.185	-0.574	-1.782	0.000
100	A	100	GLN	0	-0.082	-0.048	4.925	-0.385	-0.318	-0.001	-0.014	-0.052	0.000
101	A	101	ASP	-1	-0.806	-0.877	7.925	0.039	0.039	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.039	0.005	6.147	-0.094	-0.094	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.855	0.910	7.408	-0.358	-0.358	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.016	-0.004	7.423	-0.518	-0.518	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.015	-0.004	2.543	-0.983	-0.831	2.946	-0.468	-2.631	-0.001
106	A	106	LEU	0	-0.013	-0.023	5.377	-0.618	-0.578	-0.001	-0.001	-0.038	0.000
107	A	107	GLY	0	0.019	0.022	7.596	-0.099	-0.099	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.001	-0.017	7.416	0.186	0.186	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.842	0.917	5.657	1.639	1.639	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.968	-0.981	7.695	-0.316	-0.316	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.043	0.014	11.244	0.062	0.062	0.000	0.000	0.000	0.000
112	A	112	TRP	0	-0.016	-0.032	8.920	0.159	0.159	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.002	-0.002	10.610	0.094	0.094	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.054	-0.028	13.125	0.105	0.105	0.000	0.000	0.000	0.000
115	A	115	MET	0	0.014	0.028	15.351	0.078	0.078	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.028	-0.003	13.498	0.059	0.059	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.038	-0.032	16.886	0.070	0.070	0.000	0.000	0.000	0.000
118	A	118	CYS	0	-0.093	-0.042	19.146	0.054	0.054	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.008	0.007	19.645	0.035	0.035	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.741	0.846	20.963	0.342	0.342	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.043	-0.024	22.828	0.031	0.031	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.003	-0.001	25.056	0.021	0.021	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.026	-0.016	24.519	0.019	0.019	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.785	-0.864	24.878	-0.278	-0.278	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.058	-0.027	27.470	0.031	0.031	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.013	0.012	30.418	0.013	0.013	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.062	-0.026	29.628	0.009	0.009	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.015	0.006	27.222	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.012	-0.010	22.166	0.021	0.021	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.863	0.915	20.577	0.312	0.312	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.119	0.093	22.072	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.036	-0.009	18.081	0.023	0.023	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.052	0.032	18.736	-0.041	-0.041	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.015	0.025	12.093	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.048	-0.033	14.608	-0.003	-0.003	0.000	0.000	0.000	0.000

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