FMO DATABASE

FMODB ID: 7MG2K

Calculation Name: 2QLV-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QLV

Chain ID: E

ChEMBL ID:

UniProt ID: P12904

Base Structure: X-ray

Registration Date: 2023-09-26

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	140
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1119908.542176
FMO2-HF: Nuclear repulsion	1064056.785006
FMO2-HF: Total energy	-55851.757171
FMO2-MP2: Total energy	-56015.772366

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(E:161:SER)

Summations of interaction energy for fragment #1(E:161:SER)

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.
-3.06	0.172	0.065	-1.411	-1.886	0.004

Interaction energy analysis for fragmet #1(E:161:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : -0.002

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	E	163	MET	0	-0.079	-0.037	3.076	0.402	3.409	0.067	-1.390	-1.684	0.004
4	E	164	VAL	0	0.047	0.026	4.684	-0.734	-0.638	-0.001	-0.009	-0.086	0.000
5	E	165	PRO	0	0.012	0.005	6.418	0.513	0.513	0.000	0.000	0.000	0.000
6	E	166	VAL	0	-0.020	0.000	8.648	0.011	0.011	0.000	0.000	0.000	0.000
7	E	167	GLU	-1	-0.812	-0.890	12.108	0.008	0.008	0.000	0.000	0.000	0.000
8	E	168	ILE	0	-0.020	0.009	15.260	-0.013	-0.013	0.000	0.000	0.000	0.000
9	E	169	ARG	1	0.907	0.925	18.083	0.083	0.083	0.000	0.000	0.000	0.000
10	E	170	TRP	0	-0.020	-0.018	21.523	0.007	0.007	0.000	0.000	0.000	0.000
11	E	171	GLN	0	0.002	-0.006	25.078	-0.008	-0.008	0.000	0.000	0.000	0.000
12	E	172	GLN	0	0.029	0.004	28.394	-0.004	-0.004	0.000	0.000	0.000	0.000
13	E	173	GLY	0	0.038	0.034	31.110	0.004	0.004	0.000	0.000	0.000	0.000
14	E	174	GLY	0	0.005	0.016	30.781	0.006	0.006	0.000	0.000	0.000	0.000
15	E	175	SER	0	-0.028	-0.035	31.161	-0.006	-0.006	0.000	0.000	0.000	0.000
16	E	176	LYS	1	0.819	0.909	25.750	-0.113	-0.113	0.000	0.000	0.000	0.000
17	E	177	VAL	0	0.049	0.042	23.978	0.005	0.005	0.000	0.000	0.000	0.000
18	E	178	TYR	0	-0.015	-0.017	22.404	0.011	0.011	0.000	0.000	0.000	0.000
19	E	179	VAL	0	-0.006	0.013	18.389	-0.015	-0.015	0.000	0.000	0.000	0.000
20	E	180	THR	0	-0.005	-0.006	20.404	0.028	0.028	0.000	0.000	0.000	0.000
21	E	181	GLY	0	0.114	0.033	19.040	-0.028	-0.028	0.000	0.000	0.000	0.000
22	E	182	SER	0	-0.008	0.013	16.194	0.015	0.015	0.000	0.000	0.000	0.000
23	E	183	PHE	0	0.016	0.011	13.055	0.041	0.041	0.000	0.000	0.000	0.000
24	E	184	THR	0	-0.049	-0.033	14.070	0.060	0.060	0.000	0.000	0.000	0.000
25	E	185	LYS	1	0.947	0.972	15.703	-0.494	-0.494	0.000	0.000	0.000	0.000
26	E	186	TRP	0	0.021	0.021	18.976	-0.017	-0.017	0.000	0.000	0.000	0.000
27	E	187	ARG	1	0.904	0.950	20.486	-0.288	-0.288	0.000	0.000	0.000	0.000
28	E	188	LYS	1	0.949	0.972	16.624	-0.407	-0.407	0.000	0.000	0.000	0.000
29	E	189	MET	0	0.030	0.033	20.422	0.001	0.001	0.000	0.000	0.000	0.000
30	E	190	ILE	0	-0.054	-0.027	15.571	0.043	0.043	0.000	0.000	0.000	0.000
31	E	191	GLY	0	0.038	0.017	18.942	-0.027	-0.027	0.000	0.000	0.000	0.000
32	E	192	LEU	0	-0.063	-0.035	19.553	0.014	0.014	0.000	0.000	0.000	0.000
33	E	193	ILE	0	-0.006	-0.002	18.536	0.001	0.001	0.000	0.000	0.000	0.000
34	E	194	PRO	0	0.047	0.015	22.389	-0.010	-0.010	0.000	0.000	0.000	0.000
35	E	195	ASP	-1	-0.830	-0.876	23.565	-0.001	-0.001	0.000	0.000	0.000	0.000
36	E	196	SER	0	-0.050	-0.047	24.995	0.004	0.004	0.000	0.000	0.000	0.000
37	E	197	ASP	-1	-0.884	-0.912	26.423	-0.045	-0.045	0.000	0.000	0.000	0.000
38	E	198	ASN	0	-0.049	-0.034	28.356	-0.004	-0.004	0.000	0.000	0.000	0.000
39	E	199	ASN	0	0.046	0.021	29.116	0.009	0.009	0.000	0.000	0.000	0.000
40	E	200	GLY	0	0.008	0.008	31.297	-0.002	-0.002	0.000	0.000	0.000	0.000
41	E	201	SER	0	-0.075	-0.062	26.517	0.003	0.003	0.000	0.000	0.000	0.000
42	E	202	PHE	0	-0.007	0.006	23.799	0.004	0.004	0.000	0.000	0.000	0.000
43	E	203	HIS	1	0.864	0.917	18.248	-0.024	-0.024	0.000	0.000	0.000	0.000
44	E	204	VAL	0	0.018	0.005	15.419	0.020	0.020	0.000	0.000	0.000	0.000
45	E	205	LYS	1	0.883	0.929	12.083	0.082	0.082	0.000	0.000	0.000	0.000
46	E	206	LEU	0	-0.016	-0.010	10.996	0.110	0.110	0.000	0.000	0.000	0.000
47	E	207	ARG	1	0.972	0.978	4.383	-2.470	-2.341	-0.001	-0.012	-0.116	0.000
48	E	208	LEU	0	-0.021	-0.006	7.510	0.360	0.360	0.000	0.000	0.000	0.000
49	E	209	LEU	0	0.044	0.016	6.223	-0.285	-0.285	0.000	0.000	0.000	0.000
50	E	210	PRO	0	0.024	0.017	7.899	-0.058	-0.058	0.000	0.000	0.000	0.000
51	E	211	GLY	0	0.019	0.010	10.758	0.128	0.128	0.000	0.000	0.000	0.000
52	E	212	THR	0	-0.041	-0.020	14.255	-0.041	-0.041	0.000	0.000	0.000	0.000
53	E	213	HIS	0	-0.021	-0.012	11.956	0.056	0.056	0.000	0.000	0.000	0.000
54	E	214	ARG	1	0.873	0.913	17.203	-0.197	-0.197	0.000	0.000	0.000	0.000
55	E	215	PHE	0	-0.029	-0.029	19.367	0.035	0.035	0.000	0.000	0.000	0.000
56	E	216	ARG	1	0.845	0.919	21.507	-0.131	-0.131	0.000	0.000	0.000	0.000
57	E	217	PHE	0	0.031	0.007	22.451	0.020	0.020	0.000	0.000	0.000	0.000
58	E	218	ILE	0	-0.016	-0.007	25.177	0.001	0.001	0.000	0.000	0.000	0.000
59	E	219	VAL	0	0.019	-0.007	26.739	0.003	0.003	0.000	0.000	0.000	0.000
60	E	220	ASP	-1	-0.728	-0.840	29.422	0.066	0.066	0.000	0.000	0.000	0.000
61	E	221	ASN	0	-0.043	-0.030	30.798	0.004	0.004	0.000	0.000	0.000	0.000
62	E	222	GLU	-1	-0.801	-0.848	32.059	0.063	0.063	0.000	0.000	0.000	0.000
63	E	223	LEU	0	-0.035	-0.029	27.624	0.008	0.008	0.000	0.000	0.000	0.000
64	E	224	ARG	1	0.828	0.891	28.718	-0.064	-0.064	0.000	0.000	0.000	0.000
65	E	225	VAL	0	-0.025	-0.019	27.237	0.012	0.012	0.000	0.000	0.000	0.000
66	E	226	SER	0	-0.021	-0.020	25.948	-0.007	-0.007	0.000	0.000	0.000	0.000
67	E	227	ASP	-1	-0.838	-0.909	27.669	0.028	0.028	0.000	0.000	0.000	0.000
68	E	228	PHE	0	-0.012	-0.003	27.479	-0.007	-0.007	0.000	0.000	0.000	0.000
69	E	229	LEU	0	-0.036	-0.014	21.693	-0.009	-0.009	0.000	0.000	0.000	0.000
70	E	230	PRO	0	0.008	0.013	22.577	0.004	0.004	0.000	0.000	0.000	0.000
71	E	231	THR	0	0.050	0.036	24.950	0.012	0.012	0.000	0.000	0.000	0.000
72	E	232	ALA	0	-0.055	-0.033	25.677	-0.008	-0.008	0.000	0.000	0.000	0.000
73	E	233	THR	0	0.036	0.029	27.788	0.000	0.000	0.000	0.000	0.000	0.000
74	E	234	ASP	-1	-0.832	-0.880	24.490	0.144	0.144	0.000	0.000	0.000	0.000
75	E	235	GLN	0	0.039	0.001	25.670	-0.010	-0.010	0.000	0.000	0.000	0.000
76	E	236	MET	0	-0.021	-0.004	29.418	-0.003	-0.003	0.000	0.000	0.000	0.000
77	E	237	GLY	0	0.061	0.035	31.100	-0.004	-0.004	0.000	0.000	0.000	0.000
78	E	238	ASN	0	-0.054	-0.033	26.883	-0.011	-0.011	0.000	0.000	0.000	0.000
79	E	239	PHE	0	0.084	0.033	28.472	0.006	0.006	0.000	0.000	0.000	0.000
80	E	240	VAL	0	-0.009	0.005	24.491	0.008	0.008	0.000	0.000	0.000	0.000
81	E	241	ASN	0	0.040	0.013	23.118	-0.006	-0.006	0.000	0.000	0.000	0.000
82	E	242	TYR	0	-0.107	-0.081	21.005	0.021	0.021	0.000	0.000	0.000	0.000
83	E	243	ILE	0	0.030	0.017	15.398	-0.020	-0.020	0.000	0.000	0.000	0.000
84	E	244	GLU	-1	-0.764	-0.847	17.360	-0.018	-0.018	0.000	0.000	0.000	0.000
85	E	245	VAL	0	-0.018	0.005	10.752	-0.056	-0.056	0.000	0.000	0.000	0.000
86	E	246	ARG	1	0.868	0.914	13.312	0.167	0.167	0.000	0.000	0.000	0.000
87	E	247	GLN	0	0.058	0.035	9.639	0.002	0.002	0.000	0.000	0.000	0.000
88	E	307	THR	0	-0.053	-0.046	48.125	0.000	0.000	0.000	0.000	0.000	0.000
89	E	308	ASP	-1	-0.910	-0.942	47.543	-0.020	-0.020	0.000	0.000	0.000	0.000
90	E	309	ILE	0	0.008	-0.001	46.003	-0.001	-0.001	0.000	0.000	0.000	0.000
91	E	310	PRO	0	-0.001	0.006	42.069	-0.001	-0.001	0.000	0.000	0.000	0.000
92	E	311	ALA	0	0.045	0.007	45.017	0.001	0.001	0.000	0.000	0.000	0.000
93	E	312	VAL	0	-0.017	-0.005	41.194	0.001	0.001	0.000	0.000	0.000	0.000
94	E	313	PHE	0	-0.059	-0.025	38.538	0.001	0.001	0.000	0.000	0.000	0.000
95	E	314	THR	0	-0.013	0.006	44.520	0.002	0.002	0.000	0.000	0.000	0.000
96	E	340	PRO	0	0.018	-0.014	30.835	-0.002	-0.002	0.000	0.000	0.000	0.000
97	E	341	PRO	0	-0.020	0.008	26.889	0.001	0.001	0.000	0.000	0.000	0.000
98	E	342	GLN	0	0.034	0.005	22.847	0.015	0.015	0.000	0.000	0.000	0.000
99	E	343	LEU	0	0.026	0.021	23.767	-0.009	-0.009	0.000	0.000	0.000	0.000
100	E	344	PRO	0	-0.016	-0.014	18.830	0.017	0.017	0.000	0.000	0.000	0.000
101	E	345	PRO	0	-0.008	-0.008	17.351	-0.001	-0.001	0.000	0.000	0.000	0.000
102	E	346	GLN	0	-0.027	0.004	17.683	0.005	0.005	0.000	0.000	0.000	0.000
103	E	375	HIS	0	0.072	0.019	16.488	-0.011	-0.011	0.000	0.000	0.000	0.000
104	E	376	VAL	0	-0.044	-0.017	17.298	-0.015	-0.015	0.000	0.000	0.000	0.000
105	E	377	VAL	0	-0.030	-0.023	18.302	-0.024	-0.024	0.000	0.000	0.000	0.000
106	E	378	LEU	0	-0.023	-0.011	21.377	0.004	0.004	0.000	0.000	0.000	0.000
107	E	379	ASN	0	-0.001	-0.009	24.748	-0.004	-0.004	0.000	0.000	0.000	0.000
108	E	380	HIS	0	0.055	0.050	25.430	0.000	0.000	0.000	0.000	0.000	0.000
109	E	381	LEU	0	0.024	0.029	29.680	0.005	0.005	0.000	0.000	0.000	0.000
110	E	382	VAL	0	-0.013	-0.010	28.483	0.003	0.003	0.000	0.000	0.000	0.000
111	E	383	THR	0	0.019	0.013	31.389	-0.001	-0.001	0.000	0.000	0.000	0.000
112	E	384	SER	0	-0.005	0.001	33.205	0.007	0.007	0.000	0.000	0.000	0.000
113	E	385	SER	0	-0.029	-0.019	35.033	-0.003	-0.003	0.000	0.000	0.000	0.000
114	E	386	ILE	0	0.051	0.024	37.529	0.001	0.001	0.000	0.000	0.000	0.000
115	E	387	LYS	1	0.891	0.953	37.689	-0.053	-0.053	0.000	0.000	0.000	0.000
116	E	388	HIS	0	0.023	-0.010	42.760	-0.002	-0.002	0.000	0.000	0.000	0.000
117	E	389	ASN	0	0.040	0.029	46.541	-0.001	-0.001	0.000	0.000	0.000	0.000
118	E	390	THR	0	-0.015	-0.005	43.801	-0.002	-0.002	0.000	0.000	0.000	0.000
119	E	391	LEU	0	0.029	0.015	39.855	0.003	0.003	0.000	0.000	0.000	0.000
120	E	392	CYS	0	-0.031	-0.008	37.329	0.002	0.002	0.000	0.000	0.000	0.000
121	E	393	VAL	0	-0.004	-0.004	35.505	0.002	0.002	0.000	0.000	0.000	0.000
122	E	394	ALA	0	0.031	0.012	32.175	-0.001	-0.001	0.000	0.000	0.000	0.000
123	E	395	SER	0	-0.023	-0.029	30.665	-0.005	-0.005	0.000	0.000	0.000	0.000
124	E	396	ILE	0	-0.032	-0.006	24.346	0.002	0.002	0.000	0.000	0.000	0.000
125	E	397	VAL	0	0.051	0.027	28.113	-0.008	-0.008	0.000	0.000	0.000	0.000
126	E	398	ARG	1	0.855	0.934	22.478	0.050	0.050	0.000	0.000	0.000	0.000
127	E	399	TYR	0	0.041	0.015	28.097	-0.006	-0.006	0.000	0.000	0.000	0.000
128	E	400	LYS	1	0.951	0.968	29.457	0.017	0.017	0.000	0.000	0.000	0.000
129	E	401	GLN	0	0.030	0.013	24.576	0.002	0.002	0.000	0.000	0.000	0.000
130	E	402	LYS	1	0.874	0.949	24.895	-0.019	-0.019	0.000	0.000	0.000	0.000
131	E	403	TYR	0	0.010	-0.031	21.692	-0.012	-0.012	0.000	0.000	0.000	0.000
132	E	404	VAL	0	0.017	0.015	27.165	0.008	0.008	0.000	0.000	0.000	0.000
133	E	405	THR	0	-0.002	0.001	27.954	-0.003	-0.003	0.000	0.000	0.000	0.000
134	E	406	GLN	0	0.021	0.018	30.136	0.005	0.005	0.000	0.000	0.000	0.000
135	E	407	ILE	0	-0.016	-0.020	32.817	0.002	0.002	0.000	0.000	0.000	0.000
136	E	408	LEU	0	0.006	0.012	35.823	-0.002	-0.002	0.000	0.000	0.000	0.000
137	E	409	TYR	0	0.018	-0.002	38.431	0.003	0.003	0.000	0.000	0.000	0.000
138	E	410	THR	0	0.008	0.001	41.890	-0.001	-0.001	0.000	0.000	0.000	0.000
139	E	411	PRO	0	0.003	0.009	44.937	0.002	0.002	0.000	0.000	0.000	0.000
140	E	412	ILE	0	0.002	0.013	45.410	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:161:SER)