FMO DATABASE

FMODB ID: 9MG42

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1122492.713854
FMO2-HF: Nuclear repulsion	1066642.899897
FMO2-HF: Total energy	-55849.813957
FMO2-MP2: Total energy	-56014.09177

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.
-6.52	-2.57	0.064	-1.899	-2.114	0.009

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 : 0.015 / q_NPA : -0.012

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	-0.095	-0.040	3.077	-2.031	1.704	0.066	-1.877	-1.924	0.009
4	E	164	VAL	0	0.035	0.025	4.740	-0.379	-0.293	-0.001	-0.007	-0.077	0.000
5	E	165	PRO	0	0.004	-0.004	6.722	0.452	0.452	0.000	0.000	0.000	0.000
6	E	166	VAL	0	-0.001	0.006	8.742	-0.163	-0.163	0.000	0.000	0.000	0.000
7	E	167	GLU	-1	-0.864	-0.925	12.161	0.291	0.291	0.000	0.000	0.000	0.000
8	E	168	ILE	0	-0.017	0.012	15.305	-0.043	-0.043	0.000	0.000	0.000	0.000
9	E	169	ARG	1	0.959	0.955	18.041	-0.092	-0.092	0.000	0.000	0.000	0.000
10	E	170	TRP	0	-0.001	0.015	21.458	-0.005	-0.005	0.000	0.000	0.000	0.000
11	E	171	GLN	0	0.006	-0.011	24.943	0.004	0.004	0.000	0.000	0.000	0.000
12	E	172	GLN	0	0.011	-0.006	28.138	-0.004	-0.004	0.000	0.000	0.000	0.000
13	E	173	GLY	0	0.017	0.017	31.081	-0.002	-0.002	0.000	0.000	0.000	0.000
14	E	174	GLY	0	0.035	0.008	30.478	0.007	0.007	0.000	0.000	0.000	0.000
15	E	175	SER	0	-0.051	-0.026	30.964	0.000	0.000	0.000	0.000	0.000	0.000
16	E	176	LYS	1	0.856	0.923	26.261	-0.178	-0.178	0.000	0.000	0.000	0.000
17	E	177	VAL	0	0.073	0.045	23.712	-0.006	-0.006	0.000	0.000	0.000	0.000
18	E	178	TYR	0	-0.007	-0.008	22.013	0.018	0.018	0.000	0.000	0.000	0.000
19	E	179	VAL	0	0.015	0.022	18.330	-0.021	-0.021	0.000	0.000	0.000	0.000
20	E	180	THR	0	-0.019	-0.015	20.004	0.027	0.027	0.000	0.000	0.000	0.000
21	E	181	GLY	0	0.115	0.034	19.297	-0.029	-0.029	0.000	0.000	0.000	0.000
22	E	182	SER	0	0.040	0.024	16.431	0.018	0.018	0.000	0.000	0.000	0.000
23	E	183	PHE	0	-0.001	0.016	13.145	0.005	0.005	0.000	0.000	0.000	0.000
24	E	184	THR	0	-0.066	-0.031	14.527	0.087	0.087	0.000	0.000	0.000	0.000
25	E	185	LYS	1	0.907	0.946	16.771	-0.290	-0.290	0.000	0.000	0.000	0.000
26	E	186	TRP	0	-0.008	-0.001	19.202	-0.018	-0.018	0.000	0.000	0.000	0.000
27	E	187	ARG	1	0.954	0.994	20.623	-0.245	-0.245	0.000	0.000	0.000	0.000
28	E	188	LYS	1	1.015	0.990	15.811	-0.515	-0.515	0.000	0.000	0.000	0.000
29	E	189	MET	0	0.021	0.024	19.885	0.018	0.018	0.000	0.000	0.000	0.000
30	E	190	ILE	0	-0.070	-0.023	15.520	0.022	0.022	0.000	0.000	0.000	0.000
31	E	191	GLY	0	0.028	0.011	18.790	-0.030	-0.030	0.000	0.000	0.000	0.000
32	E	192	LEU	0	-0.061	-0.035	19.487	0.036	0.036	0.000	0.000	0.000	0.000
33	E	193	ILE	0	-0.030	-0.012	18.914	-0.013	-0.013	0.000	0.000	0.000	0.000
34	E	194	PRO	0	0.045	0.012	22.216	-0.004	-0.004	0.000	0.000	0.000	0.000
35	E	195	ASP	-1	-0.837	-0.885	23.492	0.144	0.144	0.000	0.000	0.000	0.000
36	E	196	SER	0	-0.020	0.001	24.898	-0.003	-0.003	0.000	0.000	0.000	0.000
37	E	197	ASP	-1	-0.920	-0.954	26.750	0.058	0.058	0.000	0.000	0.000	0.000
38	E	198	ASN	0	-0.039	-0.017	27.851	-0.006	-0.006	0.000	0.000	0.000	0.000
39	E	199	ASN	0	0.078	0.040	28.697	0.014	0.014	0.000	0.000	0.000	0.000
40	E	200	GLY	0	-0.030	-0.011	31.055	-0.005	-0.005	0.000	0.000	0.000	0.000
41	E	201	SER	0	-0.016	-0.040	26.175	-0.001	-0.001	0.000	0.000	0.000	0.000
42	E	202	PHE	0	-0.036	-0.001	23.749	0.007	0.007	0.000	0.000	0.000	0.000
43	E	203	HIS	1	0.851	0.892	18.344	-0.202	-0.202	0.000	0.000	0.000	0.000
44	E	204	VAL	0	0.029	0.015	15.487	0.019	0.019	0.000	0.000	0.000	0.000
45	E	205	LYS	1	0.891	0.943	12.193	-0.228	-0.228	0.000	0.000	0.000	0.000
46	E	206	LEU	0	-0.033	-0.027	11.083	0.100	0.100	0.000	0.000	0.000	0.000
47	E	207	ARG	1	0.982	0.984	4.430	-3.682	-3.553	-0.001	-0.015	-0.113	0.000
48	E	208	LEU	0	-0.012	-0.001	7.753	0.219	0.219	0.000	0.000	0.000	0.000
49	E	209	LEU	0	0.032	0.016	6.341	-0.077	-0.077	0.000	0.000	0.000	0.000
50	E	210	PRO	0	0.033	0.025	7.922	0.013	0.013	0.000	0.000	0.000	0.000
51	E	211	GLY	0	0.019	-0.001	10.679	0.037	0.037	0.000	0.000	0.000	0.000
52	E	212	THR	0	-0.030	-0.018	14.129	0.021	0.021	0.000	0.000	0.000	0.000
53	E	213	HIS	0	-0.032	-0.017	12.007	0.059	0.059	0.000	0.000	0.000	0.000
54	E	214	ARG	1	0.978	0.998	17.092	-0.125	-0.125	0.000	0.000	0.000	0.000
55	E	215	PHE	0	-0.020	-0.039	18.739	0.040	0.040	0.000	0.000	0.000	0.000
56	E	216	ARG	1	0.931	0.980	21.400	-0.146	-0.146	0.000	0.000	0.000	0.000
57	E	217	PHE	0	0.040	0.013	22.305	0.031	0.031	0.000	0.000	0.000	0.000
58	E	218	ILE	0	-0.014	0.003	24.172	-0.011	-0.011	0.000	0.000	0.000	0.000
59	E	219	VAL	0	0.003	-0.008	26.829	0.013	0.013	0.000	0.000	0.000	0.000
60	E	220	ASP	-1	-0.753	-0.870	29.252	0.115	0.115	0.000	0.000	0.000	0.000
61	E	221	ASN	0	-0.059	-0.039	30.345	0.003	0.003	0.000	0.000	0.000	0.000
62	E	222	GLU	-1	-0.886	-0.910	31.622	0.090	0.090	0.000	0.000	0.000	0.000
63	E	223	LEU	0	-0.057	-0.045	26.934	0.011	0.011	0.000	0.000	0.000	0.000
64	E	224	ARG	1	0.914	0.958	28.454	-0.108	-0.108	0.000	0.000	0.000	0.000
65	E	225	VAL	0	-0.027	-0.019	27.382	0.014	0.014	0.000	0.000	0.000	0.000
66	E	226	SER	0	0.018	0.021	25.608	-0.010	-0.010	0.000	0.000	0.000	0.000
67	E	227	ASP	-1	-0.876	-0.934	27.688	0.063	0.063	0.000	0.000	0.000	0.000
68	E	228	PHE	0	-0.004	-0.007	27.011	-0.009	-0.009	0.000	0.000	0.000	0.000
69	E	229	LEU	0	-0.043	-0.031	21.866	0.005	0.005	0.000	0.000	0.000	0.000
70	E	230	PRO	0	-0.007	0.008	22.960	-0.005	-0.005	0.000	0.000	0.000	0.000
71	E	231	THR	0	0.056	0.041	24.982	0.012	0.012	0.000	0.000	0.000	0.000
72	E	232	ALA	0	-0.050	-0.042	25.875	-0.014	-0.014	0.000	0.000	0.000	0.000
73	E	233	THR	0	0.043	0.041	27.952	0.007	0.007	0.000	0.000	0.000	0.000
74	E	234	ASP	-1	-0.917	-0.934	25.405	0.096	0.096	0.000	0.000	0.000	0.000
75	E	235	GLN	0	-0.008	-0.013	25.775	-0.013	-0.013	0.000	0.000	0.000	0.000
76	E	236	MET	0	-0.005	-0.014	29.257	-0.003	-0.003	0.000	0.000	0.000	0.000
77	E	237	GLY	0	0.062	0.037	30.354	-0.003	-0.003	0.000	0.000	0.000	0.000
78	E	238	ASN	0	-0.108	-0.059	27.793	-0.003	-0.003	0.000	0.000	0.000	0.000
79	E	239	PHE	0	0.053	0.020	28.869	0.000	0.000	0.000	0.000	0.000	0.000
80	E	240	VAL	0	-0.044	-0.029	24.396	0.013	0.013	0.000	0.000	0.000	0.000
81	E	241	ASN	0	0.047	0.019	23.080	-0.005	-0.005	0.000	0.000	0.000	0.000
82	E	242	TYR	0	-0.062	-0.048	20.747	0.016	0.016	0.000	0.000	0.000	0.000
83	E	243	ILE	0	-0.003	0.014	15.654	-0.011	-0.011	0.000	0.000	0.000	0.000
84	E	244	GLU	-1	-0.862	-0.933	17.359	-0.057	-0.057	0.000	0.000	0.000	0.000
85	E	245	VAL	0	-0.021	0.002	10.733	-0.033	-0.033	0.000	0.000	0.000	0.000
86	E	246	ARG	1	0.952	0.972	13.771	0.139	0.139	0.000	0.000	0.000	0.000
87	E	247	GLN	0	0.078	0.045	9.441	-0.172	-0.172	0.000	0.000	0.000	0.000
88	E	307	THR	0	-0.048	-0.037	47.637	-0.001	-0.001	0.000	0.000	0.000	0.000
89	E	308	ASP	-1	-0.908	-0.950	47.319	-0.049	-0.049	0.000	0.000	0.000	0.000
90	E	309	ILE	0	-0.003	-0.005	45.180	-0.003	-0.003	0.000	0.000	0.000	0.000
91	E	310	PRO	0	-0.027	-0.005	41.665	0.001	0.001	0.000	0.000	0.000	0.000
92	E	311	ALA	0	0.069	0.019	44.478	0.000	0.000	0.000	0.000	0.000	0.000
93	E	312	VAL	0	-0.033	-0.007	40.755	0.001	0.001	0.000	0.000	0.000	0.000
94	E	313	PHE	0	-0.035	-0.011	38.346	-0.001	-0.001	0.000	0.000	0.000	0.000
95	E	314	THR	0	-0.014	-0.002	44.138	0.003	0.003	0.000	0.000	0.000	0.000
96	E	340	PRO	0	0.020	-0.005	30.512	0.003	0.003	0.000	0.000	0.000	0.000
97	E	341	PRO	0	-0.036	-0.015	26.349	-0.004	-0.004	0.000	0.000	0.000	0.000
98	E	342	GLN	0	0.051	0.023	22.201	0.012	0.012	0.000	0.000	0.000	0.000
99	E	343	LEU	0	0.025	0.018	22.964	-0.004	-0.004	0.000	0.000	0.000	0.000
100	E	344	PRO	0	-0.046	-0.025	18.516	-0.011	-0.011	0.000	0.000	0.000	0.000
101	E	345	PRO	0	0.015	0.007	16.470	0.013	0.013	0.000	0.000	0.000	0.000
102	E	346	GLN	0	-0.026	-0.003	16.862	0.020	0.020	0.000	0.000	0.000	0.000
103	E	375	HIS	0	0.048	0.021	16.365	0.026	0.026	0.000	0.000	0.000	0.000
104	E	376	VAL	0	-0.045	-0.022	17.727	0.012	0.012	0.000	0.000	0.000	0.000
105	E	377	VAL	0	-0.034	-0.032	17.836	-0.019	-0.019	0.000	0.000	0.000	0.000
106	E	378	LEU	0	-0.027	-0.016	21.222	-0.004	-0.004	0.000	0.000	0.000	0.000
107	E	379	ASN	0	0.025	0.014	24.658	0.012	0.012	0.000	0.000	0.000	0.000
108	E	380	HIS	0	0.041	0.034	25.416	0.011	0.011	0.000	0.000	0.000	0.000
109	E	381	LEU	0	0.009	0.007	29.205	0.006	0.006	0.000	0.000	0.000	0.000
110	E	382	VAL	0	-0.012	0.000	28.147	-0.007	-0.007	0.000	0.000	0.000	0.000
111	E	383	THR	0	0.018	-0.001	30.737	0.007	0.007	0.000	0.000	0.000	0.000
112	E	384	SER	0	0.013	0.012	32.513	-0.002	-0.002	0.000	0.000	0.000	0.000
113	E	385	SER	0	-0.050	-0.021	34.942	0.001	0.001	0.000	0.000	0.000	0.000
114	E	386	ILE	0	0.044	-0.004	37.243	0.003	0.003	0.000	0.000	0.000	0.000
115	E	387	LYS	1	0.925	0.976	38.022	0.030	0.030	0.000	0.000	0.000	0.000
116	E	388	HIS	0	0.029	0.009	42.116	-0.002	-0.002	0.000	0.000	0.000	0.000
117	E	389	ASN	0	0.079	0.043	45.833	-0.002	-0.002	0.000	0.000	0.000	0.000
118	E	390	THR	0	-0.069	-0.034	44.499	-0.001	-0.001	0.000	0.000	0.000	0.000
119	E	391	LEU	0	0.035	0.022	39.665	-0.001	-0.001	0.000	0.000	0.000	0.000
120	E	392	CYS	0	-0.046	-0.014	37.218	0.002	0.002	0.000	0.000	0.000	0.000
121	E	393	VAL	0	-0.002	0.011	34.689	-0.003	-0.003	0.000	0.000	0.000	0.000
122	E	394	ALA	0	0.025	-0.007	31.671	0.004	0.004	0.000	0.000	0.000	0.000
123	E	395	SER	0	0.006	-0.003	30.541	-0.006	-0.006	0.000	0.000	0.000	0.000
124	E	396	ILE	0	-0.048	-0.011	24.740	0.007	0.007	0.000	0.000	0.000	0.000
125	E	397	VAL	0	0.080	0.036	28.103	-0.008	-0.008	0.000	0.000	0.000	0.000
126	E	398	ARG	1	0.866	0.952	22.688	0.105	0.105	0.000	0.000	0.000	0.000
127	E	399	TYR	0	0.024	0.011	28.149	-0.001	-0.001	0.000	0.000	0.000	0.000
128	E	400	LYS	1	0.950	0.972	29.479	0.026	0.026	0.000	0.000	0.000	0.000
129	E	401	GLN	0	0.018	0.000	24.497	-0.012	-0.012	0.000	0.000	0.000	0.000
130	E	402	LYS	1	0.888	0.944	24.766	-0.016	-0.016	0.000	0.000	0.000	0.000
131	E	403	TYR	0	0.009	-0.025	21.368	-0.015	-0.015	0.000	0.000	0.000	0.000
132	E	404	VAL	0	0.016	0.012	26.755	0.009	0.009	0.000	0.000	0.000	0.000
133	E	405	THR	0	0.011	0.011	28.092	-0.011	-0.011	0.000	0.000	0.000	0.000
134	E	406	GLN	0	-0.018	-0.016	30.179	0.010	0.010	0.000	0.000	0.000	0.000
135	E	407	ILE	0	0.003	0.002	32.603	-0.005	-0.005	0.000	0.000	0.000	0.000
136	E	408	LEU	0	0.017	0.016	35.630	0.003	0.003	0.000	0.000	0.000	0.000
137	E	409	TYR	0	0.005	-0.016	38.276	-0.002	-0.002	0.000	0.000	0.000	0.000
138	E	410	THR	0	0.000	0.003	41.757	0.001	0.001	0.000	0.000	0.000	0.000
139	E	411	PRO	0	-0.003	0.003	44.594	-0.001	-0.001	0.000	0.000	0.000	0.000
140	E	412	ILE	0	0.023	0.025	45.060	-0.001	-0.001	0.000	0.000	0.000	0.000

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