FMO DATABASE

FMODB ID: G54K1

Calculation Name: 2Q9Q-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q9Q

Chain ID: C

ChEMBL ID:

UniProt ID: Q14691

Base Structure: X-ray

Registration Date: 2023-09-23

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	145
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1250122.827996
FMO2-HF: Nuclear repulsion	1189149.888394
FMO2-HF: Total energy	-60972.939602
FMO2-MP2: Total energy	-61145.666413

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:1:MET)

Summations of interaction energy for fragment #1(C: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.
-8.263	-11.178	7.356	2.791	-7.23	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.105

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	3	CYS	0	-0.078	-0.041	2.482	-2.780	-6.923	2.741	4.627	-3.226	0.001
4	C	4	GLU	-1	-0.908	-0.948	2.051	-7.287	-6.820	2.884	-1.127	-2.224	-0.007
5	C	5	LYS	1	0.868	0.937	5.002	2.197	2.299	-0.001	-0.006	-0.094	0.000
6	C	6	ALA	0	0.032	0.001	8.109	0.369	0.369	0.000	0.000	0.000	0.000
7	C	7	MET	0	-0.034	-0.028	7.407	0.514	0.514	0.000	0.000	0.000	0.000
8	C	8	GLU	-1	-0.862	-0.915	8.339	-1.285	-1.285	0.000	0.000	0.000	0.000
9	C	9	LEU	0	0.000	0.017	11.065	0.193	0.193	0.000	0.000	0.000	0.000
10	C	10	ILE	0	-0.038	-0.017	12.408	0.116	0.116	0.000	0.000	0.000	0.000
11	C	11	ARG	1	0.914	0.943	9.724	1.535	1.535	0.000	0.000	0.000	0.000
12	C	12	GLU	-1	-0.891	-0.937	14.609	-0.472	-0.472	0.000	0.000	0.000	0.000
13	C	13	LEU	0	-0.018	-0.007	16.822	0.061	0.061	0.000	0.000	0.000	0.000
14	C	14	HIS	0	-0.044	-0.014	17.366	0.041	0.041	0.000	0.000	0.000	0.000
15	C	15	ARG	1	0.909	0.951	13.982	0.720	0.720	0.000	0.000	0.000	0.000
16	C	16	ALA	0	0.000	0.026	20.321	0.037	0.037	0.000	0.000	0.000	0.000
17	C	17	PRO	0	0.039	0.015	23.064	-0.003	-0.003	0.000	0.000	0.000	0.000
18	C	18	GLU	-1	-0.920	-0.964	26.071	-0.195	-0.195	0.000	0.000	0.000	0.000
19	C	19	GLY	0	0.018	0.015	26.999	0.011	0.011	0.000	0.000	0.000	0.000
20	C	20	GLN	0	-0.061	-0.042	26.467	0.010	0.010	0.000	0.000	0.000	0.000
21	C	21	LEU	0	0.011	-0.005	24.944	-0.024	-0.024	0.000	0.000	0.000	0.000
22	C	22	PRO	0	0.009	0.021	21.276	0.020	0.020	0.000	0.000	0.000	0.000
23	C	23	ALA	0	0.053	0.015	22.595	0.007	0.007	0.000	0.000	0.000	0.000
24	C	24	PHE	0	-0.008	0.005	21.557	-0.043	-0.043	0.000	0.000	0.000	0.000
25	C	25	ASN	0	0.007	0.005	15.449	0.026	0.026	0.000	0.000	0.000	0.000
26	C	26	GLU	-1	-0.898	-0.956	17.916	-0.273	-0.273	0.000	0.000	0.000	0.000
27	C	27	ASP	-1	-0.847	-0.915	16.280	-0.338	-0.338	0.000	0.000	0.000	0.000
28	C	28	GLY	0	-0.018	-0.018	13.768	-0.031	-0.031	0.000	0.000	0.000	0.000
29	C	29	LEU	0	-0.011	-0.016	13.923	-0.070	-0.070	0.000	0.000	0.000	0.000
30	C	30	ARG	1	0.883	0.940	15.586	0.298	0.298	0.000	0.000	0.000	0.000
31	C	31	GLN	0	0.039	0.001	10.937	-0.080	-0.080	0.000	0.000	0.000	0.000
32	C	32	VAL	0	-0.007	0.010	10.811	-0.001	-0.001	0.000	0.000	0.000	0.000
33	C	33	LEU	0	-0.021	-0.020	12.364	0.123	0.123	0.000	0.000	0.000	0.000
34	C	34	GLU	-1	-0.913	-0.951	13.298	-0.095	-0.095	0.000	0.000	0.000	0.000
35	C	35	GLU	-1	-0.812	-0.890	6.697	-0.679	-0.679	0.000	0.000	0.000	0.000
36	C	36	MET	0	-0.066	-0.032	10.632	0.220	0.220	0.000	0.000	0.000	0.000
37	C	37	LYS	1	0.966	1.000	12.498	0.007	0.007	0.000	0.000	0.000	0.000
38	C	38	ALA	0	0.051	0.021	10.726	0.060	0.060	0.000	0.000	0.000	0.000
39	C	39	LEU	0	-0.059	-0.038	7.123	0.109	0.109	0.000	0.000	0.000	0.000
40	C	40	TYR	0	-0.042	-0.031	10.949	0.052	0.052	0.000	0.000	0.000	0.000
41	C	41	GLU	-1	-0.892	-0.951	14.653	0.222	0.222	0.000	0.000	0.000	0.000
42	C	42	GLN	0	-0.010	-0.016	8.563	0.120	0.120	0.000	0.000	0.000	0.000
43	C	43	ASN	0	0.018	0.000	13.092	0.099	0.099	0.000	0.000	0.000	0.000
44	C	44	GLN	0	0.007	0.003	14.502	-0.008	-0.008	0.000	0.000	0.000	0.000
45	C	45	SER	0	-0.034	-0.015	16.651	-0.065	-0.065	0.000	0.000	0.000	0.000
46	C	46	ASP	-1	-0.813	-0.918	14.003	0.754	0.754	0.000	0.000	0.000	0.000
47	C	47	VAL	0	-0.083	-0.034	17.467	-0.043	-0.043	0.000	0.000	0.000	0.000
48	C	48	ASN	0	-0.009	-0.002	19.310	-0.057	-0.057	0.000	0.000	0.000	0.000
49	C	49	GLU	-1	-0.850	-0.928	18.914	0.416	0.416	0.000	0.000	0.000	0.000
50	C	50	ALA	0	-0.080	-0.036	19.591	-0.022	-0.022	0.000	0.000	0.000	0.000
51	C	51	LYS	1	0.840	0.935	21.660	-0.297	-0.297	0.000	0.000	0.000	0.000
52	C	52	SER	0	-0.069	-0.061	24.743	-0.032	-0.032	0.000	0.000	0.000	0.000
53	C	53	GLY	0	0.027	0.026	25.663	-0.003	-0.003	0.000	0.000	0.000	0.000
54	C	54	GLY	0	0.035	0.031	22.397	0.011	0.011	0.000	0.000	0.000	0.000
55	C	55	ARG	1	0.932	0.971	21.521	-0.322	-0.322	0.000	0.000	0.000	0.000
56	C	56	SER	0	-0.001	0.013	20.585	0.023	0.023	0.000	0.000	0.000	0.000
57	C	57	ASP	-1	-0.886	-0.975	18.503	0.455	0.455	0.000	0.000	0.000	0.000
58	C	58	LEU	0	0.087	0.046	15.592	0.081	0.081	0.000	0.000	0.000	0.000
59	C	59	ILE	0	-0.015	-0.005	14.702	0.094	0.094	0.000	0.000	0.000	0.000
60	C	60	PRO	0	-0.019	-0.019	13.596	0.035	0.035	0.000	0.000	0.000	0.000
61	C	61	THR	0	0.074	0.033	9.866	0.171	0.171	0.000	0.000	0.000	0.000
62	C	62	ILE	0	0.037	0.024	10.495	0.197	0.197	0.000	0.000	0.000	0.000
63	C	63	LYS	1	0.901	0.948	12.446	-0.412	-0.412	0.000	0.000	0.000	0.000
64	C	64	PHE	0	0.004	0.013	2.875	-2.398	-1.799	1.733	-0.702	-1.629	0.002
65	C	65	ARG	1	0.921	0.968	7.539	-1.122	-1.122	0.000	0.000	0.000	0.000
66	C	66	HIS	0	0.018	0.012	9.173	-0.176	-0.176	0.000	0.000	0.000	0.000
67	C	67	CYS	0	-0.060	-0.038	8.174	-0.207	-0.207	0.000	0.000	0.000	0.000
68	C	68	SER	0	0.050	0.017	5.079	-0.265	-0.205	-0.001	-0.001	-0.057	0.000
69	C	69	LEU	0	-0.015	0.009	6.822	-0.360	-0.360	0.000	0.000	0.000	0.000
70	C	70	LEU	0	-0.035	-0.021	10.313	-0.195	-0.195	0.000	0.000	0.000	0.000
71	C	71	ARG	1	0.925	0.966	6.114	1.387	1.387	0.000	0.000	0.000	0.000
72	C	72	ASN	0	0.037	-0.009	7.752	-0.543	-0.543	0.000	0.000	0.000	0.000
73	C	73	ARG	1	0.984	0.993	9.880	0.079	0.079	0.000	0.000	0.000	0.000
74	C	74	ARG	1	0.913	0.958	11.952	0.512	0.512	0.000	0.000	0.000	0.000
75	C	75	CYS	0	-0.049	-0.024	9.851	-0.061	-0.061	0.000	0.000	0.000	0.000
76	C	76	THR	0	0.079	0.046	12.790	0.041	0.041	0.000	0.000	0.000	0.000
77	C	77	VAL	0	0.022	0.011	15.231	0.031	0.031	0.000	0.000	0.000	0.000
78	C	78	ALA	0	-0.034	-0.015	15.717	0.029	0.029	0.000	0.000	0.000	0.000
79	C	79	TYR	0	0.044	0.022	16.223	0.037	0.037	0.000	0.000	0.000	0.000
80	C	80	LEU	0	0.012	-0.012	18.012	0.033	0.033	0.000	0.000	0.000	0.000
81	C	81	TYR	0	-0.020	-0.010	20.696	0.035	0.035	0.000	0.000	0.000	0.000
82	C	82	ASP	-1	-0.800	-0.899	20.936	-0.347	-0.347	0.000	0.000	0.000	0.000
83	C	83	ARG	1	0.792	0.853	21.435	0.344	0.344	0.000	0.000	0.000	0.000
84	C	84	LEU	0	-0.009	0.007	24.331	0.025	0.025	0.000	0.000	0.000	0.000
85	C	85	LEU	0	-0.044	-0.010	24.781	0.024	0.024	0.000	0.000	0.000	0.000
86	C	86	ARG	1	0.798	0.899	22.387	0.374	0.374	0.000	0.000	0.000	0.000
87	C	87	ILE	0	0.013	0.001	27.737	0.018	0.018	0.000	0.000	0.000	0.000
88	C	88	ARG	1	0.894	0.947	30.278	0.162	0.162	0.000	0.000	0.000	0.000
89	C	89	ALA	0	-0.022	-0.015	31.520	0.014	0.014	0.000	0.000	0.000	0.000
90	C	90	LEU	0	0.078	0.046	31.266	0.012	0.012	0.000	0.000	0.000	0.000
91	C	91	ARG	1	0.868	0.946	34.691	0.116	0.116	0.000	0.000	0.000	0.000
92	C	92	TRP	0	-0.079	-0.049	36.257	0.009	0.009	0.000	0.000	0.000	0.000
93	C	93	GLU	-1	-0.952	-0.957	34.331	-0.167	-0.167	0.000	0.000	0.000	0.000
94	C	94	TYR	0	-0.020	-0.017	34.344	0.006	0.006	0.000	0.000	0.000	0.000
95	C	95	GLY	0	0.046	0.035	39.401	0.008	0.008	0.000	0.000	0.000	0.000
96	C	96	SER	0	-0.008	-0.027	39.736	-0.006	-0.006	0.000	0.000	0.000	0.000
97	C	97	ILE	0	-0.004	0.009	40.550	-0.001	-0.001	0.000	0.000	0.000	0.000
98	C	98	LEU	0	0.046	0.035	34.159	-0.002	-0.002	0.000	0.000	0.000	0.000
99	C	99	PRO	0	0.068	0.033	35.882	0.006	0.006	0.000	0.000	0.000	0.000
100	C	100	ASN	0	0.056	0.014	35.544	-0.006	-0.006	0.000	0.000	0.000	0.000
101	C	101	ALA	0	-0.005	0.002	32.362	-0.005	-0.005	0.000	0.000	0.000	0.000
102	C	102	LEU	0	0.032	0.029	30.464	-0.011	-0.011	0.000	0.000	0.000	0.000
103	C	103	ARG	1	0.891	0.906	30.509	0.119	0.119	0.000	0.000	0.000	0.000
104	C	104	PHE	0	-0.034	-0.018	30.894	0.002	0.002	0.000	0.000	0.000	0.000
105	C	105	HIS	0	-0.037	-0.008	26.532	-0.005	-0.005	0.000	0.000	0.000	0.000
106	C	106	MET	0	-0.057	-0.020	26.121	-0.018	-0.018	0.000	0.000	0.000	0.000
107	C	107	ALA	0	0.047	0.038	25.517	0.008	0.008	0.000	0.000	0.000	0.000
108	C	108	ALA	0	0.034	0.008	27.553	0.009	0.009	0.000	0.000	0.000	0.000
109	C	109	GLU	-1	-0.822	-0.930	27.609	-0.161	-0.161	0.000	0.000	0.000	0.000
110	C	110	GLU	-1	-0.749	-0.832	25.113	-0.264	-0.264	0.000	0.000	0.000	0.000
111	C	111	MET	0	-0.041	-0.013	29.286	0.007	0.007	0.000	0.000	0.000	0.000
112	C	112	GLU	-1	-0.922	-0.959	32.548	-0.098	-0.098	0.000	0.000	0.000	0.000
113	C	113	TRP	0	-0.007	0.001	30.057	0.006	0.006	0.000	0.000	0.000	0.000
114	C	114	PHE	0	-0.018	-0.014	32.300	0.008	0.008	0.000	0.000	0.000	0.000
115	C	115	ASN	0	0.002	-0.014	34.184	0.007	0.007	0.000	0.000	0.000	0.000
116	C	116	ASN	0	0.003	-0.002	34.193	0.013	0.013	0.000	0.000	0.000	0.000
117	C	117	TYR	0	0.013	0.016	34.516	0.005	0.005	0.000	0.000	0.000	0.000
118	C	118	LYS	1	0.871	0.919	36.598	0.109	0.109	0.000	0.000	0.000	0.000
119	C	119	ARG	1	0.949	0.987	39.551	0.085	0.085	0.000	0.000	0.000	0.000
120	C	120	SER	0	0.002	-0.006	38.896	0.007	0.007	0.000	0.000	0.000	0.000
121	C	121	LEU	0	-0.012	0.003	39.938	0.003	0.003	0.000	0.000	0.000	0.000
122	C	122	ALA	0	-0.009	-0.004	41.708	0.003	0.003	0.000	0.000	0.000	0.000
123	C	123	THR	0	-0.016	-0.009	44.303	0.005	0.005	0.000	0.000	0.000	0.000
124	C	124	TYR	0	-0.016	-0.002	43.223	0.003	0.003	0.000	0.000	0.000	0.000
125	C	125	MET	0	-0.026	-0.021	44.544	0.002	0.002	0.000	0.000	0.000	0.000
126	C	126	ARG	1	0.940	0.991	47.112	0.057	0.057	0.000	0.000	0.000	0.000
127	C	127	SER	0	-0.088	-0.044	48.179	0.003	0.003	0.000	0.000	0.000	0.000
128	C	128	LEU	0	-0.048	-0.007	46.900	0.002	0.002	0.000	0.000	0.000	0.000
129	C	129	GLY	0	-0.031	-0.013	50.872	0.002	0.002	0.000	0.000	0.000	0.000
130	C	130	GLY	0	-0.014	0.001	54.358	0.000	0.000	0.000	0.000	0.000	0.000
131	C	131	ASP	-1	-0.920	-0.955	55.421	-0.045	-0.045	0.000	0.000	0.000	0.000
132	C	132	GLU	-1	-0.976	-1.020	53.264	-0.057	-0.057	0.000	0.000	0.000	0.000
133	C	133	GLY	0	-0.033	0.003	53.146	0.000	0.000	0.000	0.000	0.000	0.000
134	C	134	LEU	0	0.031	-0.002	49.512	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	135	ASP	-1	-0.754	-0.876	46.877	-0.085	-0.085	0.000	0.000	0.000	0.000
136	C	136	ILE	0	-0.062	-0.047	43.513	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	137	THR	0	-0.048	-0.032	43.340	-0.007	-0.007	0.000	0.000	0.000	0.000
138	C	138	GLN	0	-0.041	-0.020	44.875	-0.005	-0.005	0.000	0.000	0.000	0.000
139	C	139	ASP	-1	-0.930	-0.960	47.436	-0.073	-0.073	0.000	0.000	0.000	0.000
140	C	140	MET	0	-0.013	0.000	40.918	0.000	0.000	0.000	0.000	0.000	0.000
141	C	141	LYS	1	0.900	0.947	44.199	0.099	0.099	0.000	0.000	0.000	0.000
142	C	142	PRO	0	-0.001	-0.005	47.273	0.003	0.003	0.000	0.000	0.000	0.000
143	C	143	PRO	0	0.060	0.044	50.468	-0.001	-0.001	0.000	0.000	0.000	0.000
144	C	144	LYS	1	0.915	0.939	51.248	0.074	0.074	0.000	0.000	0.000	0.000
145	C	145	SER	0	0.032	0.035	55.609	0.000	0.000	0.000	0.000	0.000	0.000

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