FMO DATABASE

FMODB ID: YZKQ2

Calculation Name: 2QLV-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QLV

Chain ID: B

ChEMBL ID:

UniProt ID: P12904

Base Structure: X-ray

Registration Date: 2023-09-20

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	155
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1270106.376364
FMO2-HF: Nuclear repulsion	1207442.278093
FMO2-HF: Total energy	-62664.098271
FMO2-MP2: Total energy	-62847.692286

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(B:161:SER)

Summations of interaction energy for fragment #1(B: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.
1.289	3.123	-0.022	-0.81	-1.001	0.001

Interaction energy analysis for fragmet #1(B: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 : 0.000

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	B	163	MET	0	-0.083	-0.025	3.825	-1.402	0.412	-0.021	-0.806	-0.987	0.001
4	B	164	VAL	0	0.055	0.017	5.876	0.198	0.198	0.000	0.000	0.000	0.000
5	B	165	PRO	0	-0.051	-0.050	9.395	-0.076	-0.076	0.000	0.000	0.000	0.000
6	B	166	VAL	0	-0.035	-0.009	11.622	0.085	0.085	0.000	0.000	0.000	0.000
7	B	167	GLU	-1	-0.906	-0.963	14.533	-0.179	-0.179	0.000	0.000	0.000	0.000
8	B	168	ILE	0	-0.067	-0.018	16.631	0.019	0.019	0.000	0.000	0.000	0.000
9	B	169	ARG	1	0.936	0.960	19.889	0.105	0.105	0.000	0.000	0.000	0.000
10	B	170	TRP	0	-0.059	-0.034	23.499	-0.003	-0.003	0.000	0.000	0.000	0.000
11	B	171	GLN	0	0.023	0.018	26.735	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	172	GLN	0	-0.008	-0.032	30.237	0.001	0.001	0.000	0.000	0.000	0.000
13	B	173	GLY	0	0.049	0.044	32.649	0.003	0.003	0.000	0.000	0.000	0.000
14	B	174	GLY	0	0.011	0.013	31.940	-0.008	-0.008	0.000	0.000	0.000	0.000
15	B	175	SER	0	-0.033	-0.006	32.514	0.004	0.004	0.000	0.000	0.000	0.000
16	B	176	LYS	1	0.859	0.925	27.636	0.142	0.142	0.000	0.000	0.000	0.000
17	B	177	VAL	0	0.040	0.040	25.281	0.000	0.000	0.000	0.000	0.000	0.000
18	B	178	TYR	0	0.003	-0.004	22.620	-0.009	-0.009	0.000	0.000	0.000	0.000
19	B	179	VAL	0	0.014	0.026	18.906	0.010	0.010	0.000	0.000	0.000	0.000
20	B	180	THR	0	-0.042	-0.022	19.601	-0.018	-0.018	0.000	0.000	0.000	0.000
21	B	181	GLY	0	0.125	0.028	19.095	0.025	0.025	0.000	0.000	0.000	0.000
22	B	182	SER	0	-0.007	0.009	16.273	-0.035	-0.035	0.000	0.000	0.000	0.000
23	B	183	PHE	0	-0.028	-0.011	12.743	-0.027	-0.027	0.000	0.000	0.000	0.000
24	B	184	THR	0	0.018	0.011	13.494	-0.089	-0.089	0.000	0.000	0.000	0.000
25	B	185	LYS	1	0.903	0.950	14.968	0.489	0.489	0.000	0.000	0.000	0.000
26	B	186	TRP	0	-0.010	0.008	17.995	0.025	0.025	0.000	0.000	0.000	0.000
27	B	187	ARG	1	0.965	0.998	19.588	0.320	0.320	0.000	0.000	0.000	0.000
28	B	188	LYS	1	0.988	0.965	16.503	0.373	0.373	0.000	0.000	0.000	0.000
29	B	189	MET	0	0.026	0.013	19.657	-0.017	-0.017	0.000	0.000	0.000	0.000
30	B	190	ILE	0	-0.075	-0.016	15.789	-0.024	-0.024	0.000	0.000	0.000	0.000
31	B	191	GLY	0	0.030	0.009	19.162	0.018	0.018	0.000	0.000	0.000	0.000
32	B	192	LEU	0	-0.040	-0.021	20.526	-0.021	-0.021	0.000	0.000	0.000	0.000
33	B	193	ILE	0	0.005	0.001	21.101	0.010	0.010	0.000	0.000	0.000	0.000
34	B	194	PRO	0	0.025	0.004	24.104	0.000	0.000	0.000	0.000	0.000	0.000
35	B	195	ASP	-1	-0.805	-0.917	26.180	-0.110	-0.110	0.000	0.000	0.000	0.000
36	B	196	SER	0	-0.050	-0.015	27.413	0.007	0.007	0.000	0.000	0.000	0.000
37	B	197	ASP	-1	-0.970	-0.963	29.227	-0.042	-0.042	0.000	0.000	0.000	0.000
38	B	198	ASN	0	0.029	-0.001	30.501	0.001	0.001	0.000	0.000	0.000	0.000
39	B	199	ASN	0	0.067	0.041	31.378	-0.009	-0.009	0.000	0.000	0.000	0.000
40	B	200	GLY	0	-0.015	-0.005	32.796	0.003	0.003	0.000	0.000	0.000	0.000
41	B	201	SER	0	-0.065	-0.043	28.429	-0.003	-0.003	0.000	0.000	0.000	0.000
42	B	202	PHE	0	-0.019	-0.004	25.431	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	203	HIS	0	-0.043	-0.037	20.739	-0.009	-0.009	0.000	0.000	0.000	0.000
44	B	204	VAL	0	0.032	0.008	16.909	-0.010	-0.010	0.000	0.000	0.000	0.000
45	B	205	LYS	1	0.972	0.994	15.059	0.146	0.146	0.000	0.000	0.000	0.000
46	B	206	LEU	0	0.004	0.004	12.482	-0.048	-0.048	0.000	0.000	0.000	0.000
47	B	207	ARG	1	0.964	0.992	6.011	1.275	1.275	0.000	0.000	0.000	0.000
48	B	208	LEU	0	0.019	0.018	7.959	-0.274	-0.274	0.000	0.000	0.000	0.000
49	B	209	LEU	0	0.081	0.032	4.509	-0.107	-0.087	-0.001	-0.004	-0.014	0.000
50	B	210	PRO	0	0.028	0.041	6.979	0.111	0.111	0.000	0.000	0.000	0.000
51	B	211	GLY	0	0.033	0.008	9.971	-0.033	-0.033	0.000	0.000	0.000	0.000
52	B	212	THR	0	0.001	0.001	13.237	0.003	0.003	0.000	0.000	0.000	0.000
53	B	213	HIS	1	0.819	0.902	11.099	0.444	0.444	0.000	0.000	0.000	0.000
54	B	214	ARG	1	0.904	0.949	16.258	0.216	0.216	0.000	0.000	0.000	0.000
55	B	215	PHE	0	-0.025	-0.032	18.917	-0.039	-0.039	0.000	0.000	0.000	0.000
56	B	216	ARG	1	0.907	0.961	21.134	0.173	0.173	0.000	0.000	0.000	0.000
57	B	217	PHE	0	0.052	0.009	22.927	-0.023	-0.023	0.000	0.000	0.000	0.000
58	B	218	ILE	0	-0.038	-0.008	24.568	0.007	0.007	0.000	0.000	0.000	0.000
59	B	219	VAL	0	-0.001	0.001	27.524	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	220	ASP	-1	-0.736	-0.883	30.038	-0.103	-0.103	0.000	0.000	0.000	0.000
61	B	221	ASN	0	-0.037	-0.032	30.826	-0.003	-0.003	0.000	0.000	0.000	0.000
62	B	222	GLU	-1	-0.894	-0.923	32.018	-0.093	-0.093	0.000	0.000	0.000	0.000
63	B	223	LEU	0	-0.066	-0.048	26.979	-0.009	-0.009	0.000	0.000	0.000	0.000
64	B	224	ARG	1	0.939	0.965	28.933	0.111	0.111	0.000	0.000	0.000	0.000
65	B	225	VAL	0	-0.044	-0.028	27.185	-0.015	-0.015	0.000	0.000	0.000	0.000
66	B	226	SER	0	-0.004	0.015	26.758	0.011	0.011	0.000	0.000	0.000	0.000
67	B	227	ASP	-1	-0.800	-0.895	28.767	-0.086	-0.086	0.000	0.000	0.000	0.000
68	B	228	PHE	0	-0.037	-0.010	29.474	0.007	0.007	0.000	0.000	0.000	0.000
69	B	229	LEU	0	-0.011	-0.016	23.295	-0.007	-0.007	0.000	0.000	0.000	0.000
70	B	230	PRO	0	-0.014	0.006	23.731	0.005	0.005	0.000	0.000	0.000	0.000
71	B	231	THR	0	0.056	0.033	25.180	-0.013	-0.013	0.000	0.000	0.000	0.000
72	B	232	ALA	0	-0.062	-0.050	24.989	0.010	0.010	0.000	0.000	0.000	0.000
73	B	233	THR	0	0.036	0.030	27.094	-0.005	-0.005	0.000	0.000	0.000	0.000
74	B	234	ASP	-1	-0.879	-0.923	24.556	-0.170	-0.170	0.000	0.000	0.000	0.000
75	B	235	GLN	0	-0.008	-0.025	23.965	0.021	0.021	0.000	0.000	0.000	0.000
76	B	236	MET	0	-0.029	-0.006	27.791	0.009	0.009	0.000	0.000	0.000	0.000
77	B	237	GLY	0	0.091	0.048	29.384	0.007	0.007	0.000	0.000	0.000	0.000
78	B	238	ASN	0	-0.093	-0.053	27.248	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	239	PHE	0	0.091	0.044	27.674	-0.008	-0.008	0.000	0.000	0.000	0.000
80	B	240	VAL	0	-0.027	-0.017	23.549	-0.010	-0.010	0.000	0.000	0.000	0.000
81	B	241	ASN	0	0.048	0.029	23.717	0.009	0.009	0.000	0.000	0.000	0.000
82	B	242	TYR	0	-0.073	-0.040	20.400	-0.020	-0.020	0.000	0.000	0.000	0.000
83	B	243	ILE	0	0.035	0.014	15.952	0.014	0.014	0.000	0.000	0.000	0.000
84	B	244	GLU	-1	-0.858	-0.924	16.922	-0.092	-0.092	0.000	0.000	0.000	0.000
85	B	245	VAL	0	-0.003	0.007	11.165	0.023	0.023	0.000	0.000	0.000	0.000
86	B	246	ARG	1	0.921	0.962	13.563	0.016	0.016	0.000	0.000	0.000	0.000
87	B	247	GLN	0	0.050	0.028	11.505	-0.071	-0.071	0.000	0.000	0.000	0.000
88	B	306	THR	0	0.028	0.009	46.462	0.001	0.001	0.000	0.000	0.000	0.000
89	B	307	THR	0	-0.064	-0.041	47.052	0.000	0.000	0.000	0.000	0.000	0.000
90	B	308	ASP	-1	-0.919	-0.959	48.963	0.031	0.031	0.000	0.000	0.000	0.000
91	B	309	ILE	0	-0.025	-0.007	45.129	0.002	0.002	0.000	0.000	0.000	0.000
92	B	310	PRO	0	0.003	0.008	42.690	0.000	0.000	0.000	0.000	0.000	0.000
93	B	311	ALA	0	0.091	0.008	45.931	0.000	0.000	0.000	0.000	0.000	0.000
94	B	312	VAL	0	-0.037	0.001	42.407	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	313	PHE	0	-0.027	-0.018	38.925	0.001	0.001	0.000	0.000	0.000	0.000
96	B	314	THR	0	-0.034	-0.014	44.626	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	315	ASP	-1	-0.824	-0.920	48.371	0.032	0.032	0.000	0.000	0.000	0.000
98	B	316	PRO	0	0.070	0.029	49.199	0.002	0.002	0.000	0.000	0.000	0.000
99	B	317	SER	0	0.015	0.013	49.689	0.001	0.001	0.000	0.000	0.000	0.000
100	B	318	VAL	0	-0.096	-0.076	46.642	0.002	0.002	0.000	0.000	0.000	0.000
101	B	319	MET	0	-0.007	0.014	44.474	0.002	0.002	0.000	0.000	0.000	0.000
102	B	320	GLU	-1	-0.885	-0.941	45.259	0.040	0.040	0.000	0.000	0.000	0.000
103	B	321	ARG	1	0.884	0.953	46.893	-0.042	-0.042	0.000	0.000	0.000	0.000
104	B	322	TYR	0	-0.035	-0.006	36.967	0.004	0.004	0.000	0.000	0.000	0.000
105	B	323	TYR	0	0.077	0.006	41.823	0.004	0.004	0.000	0.000	0.000	0.000
106	B	324	TYR	0	-0.003	0.034	42.796	0.002	0.002	0.000	0.000	0.000	0.000
107	B	325	THR	0	-0.096	-0.064	41.431	0.002	0.002	0.000	0.000	0.000	0.000
108	B	326	LEU	0	-0.027	0.004	36.186	0.005	0.005	0.000	0.000	0.000	0.000
109	B	327	ASP	-1	-0.956	-0.964	38.284	0.060	0.060	0.000	0.000	0.000	0.000
110	B	328	ARG	1	0.867	0.934	38.146	-0.062	-0.062	0.000	0.000	0.000	0.000
111	B	340	PRO	0	0.037	0.004	30.716	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	341	PRO	0	-0.044	-0.014	26.133	0.005	0.005	0.000	0.000	0.000	0.000
113	B	342	GLN	0	0.034	0.014	22.773	-0.019	-0.019	0.000	0.000	0.000	0.000
114	B	343	LEU	0	0.007	0.002	22.792	0.006	0.006	0.000	0.000	0.000	0.000
115	B	344	PRO	0	-0.025	-0.008	19.926	0.007	0.007	0.000	0.000	0.000	0.000
116	B	345	PRO	0	-0.034	-0.025	15.702	-0.016	-0.016	0.000	0.000	0.000	0.000
117	B	346	GLN	0	0.026	0.027	16.343	-0.043	-0.043	0.000	0.000	0.000	0.000
118	B	375	HIS	0	0.065	0.031	14.385	0.006	0.006	0.000	0.000	0.000	0.000
119	B	376	VAL	0	-0.059	-0.046	16.949	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	377	VAL	0	-0.021	-0.018	17.356	0.014	0.014	0.000	0.000	0.000	0.000
121	B	378	LEU	0	-0.030	-0.017	20.332	0.004	0.004	0.000	0.000	0.000	0.000
122	B	379	ASN	0	-0.014	-0.006	23.573	-0.008	-0.008	0.000	0.000	0.000	0.000
123	B	380	HIS	0	0.071	0.052	25.026	-0.006	-0.006	0.000	0.000	0.000	0.000
124	B	381	LEU	0	0.016	0.030	28.400	-0.007	-0.007	0.000	0.000	0.000	0.000
125	B	382	VAL	0	-0.008	0.007	26.643	0.003	0.003	0.000	0.000	0.000	0.000
126	B	383	THR	0	-0.005	-0.004	29.565	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	384	SER	0	-0.002	-0.004	31.042	-0.004	-0.004	0.000	0.000	0.000	0.000
128	B	385	SER	0	-0.025	-0.019	33.350	0.002	0.002	0.000	0.000	0.000	0.000
129	B	386	ILE	0	0.044	0.009	36.098	-0.003	-0.003	0.000	0.000	0.000	0.000
130	B	387	LYS	1	0.918	0.984	36.854	0.024	0.024	0.000	0.000	0.000	0.000
131	B	388	HIS	0	0.080	0.034	40.794	0.001	0.001	0.000	0.000	0.000	0.000
132	B	389	ASN	0	0.011	0.005	44.054	0.002	0.002	0.000	0.000	0.000	0.000
133	B	390	THR	0	-0.021	-0.009	42.804	0.001	0.001	0.000	0.000	0.000	0.000
134	B	391	LEU	0	0.066	0.029	38.221	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	392	CYS	0	-0.037	-0.016	35.655	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	393	VAL	0	0.017	0.018	34.453	0.002	0.002	0.000	0.000	0.000	0.000
137	B	394	ALA	0	0.044	0.008	31.085	-0.004	-0.004	0.000	0.000	0.000	0.000
138	B	395	SER	0	0.000	-0.009	29.587	0.004	0.004	0.000	0.000	0.000	0.000
139	B	396	ILE	0	-0.033	-0.011	23.734	-0.007	-0.007	0.000	0.000	0.000	0.000
140	B	397	VAL	0	0.060	0.029	27.393	0.007	0.007	0.000	0.000	0.000	0.000
141	B	398	ARG	1	0.896	0.961	21.650	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	399	TYR	0	0.020	0.000	27.525	0.003	0.003	0.000	0.000	0.000	0.000
143	B	400	LYS	1	0.970	0.987	29.010	0.027	0.027	0.000	0.000	0.000	0.000
144	B	401	GLN	0	0.011	-0.008	24.345	0.008	0.008	0.000	0.000	0.000	0.000
145	B	402	LYS	1	0.885	0.951	24.080	0.069	0.069	0.000	0.000	0.000	0.000
146	B	403	TYR	0	-0.020	-0.028	20.632	0.018	0.018	0.000	0.000	0.000	0.000
147	B	404	VAL	0	0.017	0.014	25.850	-0.008	-0.008	0.000	0.000	0.000	0.000
148	B	405	THR	0	0.004	0.010	26.646	0.007	0.007	0.000	0.000	0.000	0.000
149	B	406	GLN	0	-0.020	-0.008	28.958	-0.006	-0.006	0.000	0.000	0.000	0.000
150	B	407	ILE	0	0.021	-0.007	31.187	0.003	0.003	0.000	0.000	0.000	0.000
151	B	408	LEU	0	-0.031	-0.005	34.255	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	409	TYR	0	0.014	-0.001	36.382	0.001	0.001	0.000	0.000	0.000	0.000
153	B	410	THR	0	0.023	-0.012	40.072	0.001	0.001	0.000	0.000	0.000	0.000
154	B	411	PRO	0	-0.058	-0.006	42.869	0.000	0.000	0.000	0.000	0.000	0.000
155	B	412	ILE	0	-0.004	0.004	43.815	0.002	0.002	0.000	0.000	0.000	0.000

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