FMO DATABASE

FMODB ID: M93VZ

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	OptHSide
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	-1121776.959296
FMO2-HF: Nuclear repulsion	1065925.871208
FMO2-HF: Total energy	-55851.088088
FMO2-MP2: Total energy	-56015.187693

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.
-7.39	-3.148	0.068	-2.048	-2.26	0.011

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 : 0.002 / q_NPA : -0.011

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	-0.093	-0.041	3.054	-2.411	1.635	0.070	-2.033	-2.083	0.011
4	E	164	VAL	0	0.039	0.027	4.685	-0.912	-0.831	-0.001	-0.008	-0.071	0.000
5	E	165	PRO	0	0.009	0.001	6.889	0.469	0.469	0.000	0.000	0.000	0.000
6	E	166	VAL	0	-0.014	-0.003	8.687	-0.115	-0.115	0.000	0.000	0.000	0.000
7	E	167	GLU	-1	-0.793	-0.869	12.094	0.146	0.146	0.000	0.000	0.000	0.000
8	E	168	ILE	0	-0.025	0.008	15.097	-0.024	-0.024	0.000	0.000	0.000	0.000
9	E	169	ARG	1	0.899	0.921	17.957	-0.051	-0.051	0.000	0.000	0.000	0.000
10	E	170	TRP	0	-0.007	-0.001	21.377	0.011	0.011	0.000	0.000	0.000	0.000
11	E	171	GLN	0	-0.002	-0.016	24.856	-0.009	-0.009	0.000	0.000	0.000	0.000
12	E	172	GLN	0	-0.001	-0.022	28.056	-0.002	-0.002	0.000	0.000	0.000	0.000
13	E	173	GLY	0	0.034	0.032	30.999	0.001	0.001	0.000	0.000	0.000	0.000
14	E	174	GLY	0	0.020	0.016	30.383	0.011	0.011	0.000	0.000	0.000	0.000
15	E	175	SER	0	-0.046	-0.030	30.877	-0.007	-0.007	0.000	0.000	0.000	0.000
16	E	176	LYS	1	0.852	0.924	25.946	-0.165	-0.165	0.000	0.000	0.000	0.000
17	E	177	VAL	0	0.067	0.037	23.889	0.002	0.002	0.000	0.000	0.000	0.000
18	E	178	TYR	0	-0.020	-0.016	22.027	0.008	0.008	0.000	0.000	0.000	0.000
19	E	179	VAL	0	0.015	0.019	18.216	-0.014	-0.014	0.000	0.000	0.000	0.000
20	E	180	THR	0	-0.031	-0.011	19.949	0.031	0.031	0.000	0.000	0.000	0.000
21	E	181	GLY	0	0.147	0.040	19.242	-0.036	-0.036	0.000	0.000	0.000	0.000
22	E	182	SER	0	0.038	0.029	16.467	0.013	0.013	0.000	0.000	0.000	0.000
23	E	183	PHE	0	0.005	0.017	13.213	0.041	0.041	0.000	0.000	0.000	0.000
24	E	184	THR	0	-0.074	-0.043	14.530	0.053	0.053	0.000	0.000	0.000	0.000
25	E	185	LYS	1	0.924	0.962	16.160	-0.649	-0.649	0.000	0.000	0.000	0.000
26	E	186	TRP	0	-0.007	0.011	19.211	-0.035	-0.035	0.000	0.000	0.000	0.000
27	E	187	ARG	1	0.925	0.967	20.739	-0.413	-0.413	0.000	0.000	0.000	0.000
28	E	188	LYS	1	1.033	1.001	15.765	-0.585	-0.585	0.000	0.000	0.000	0.000
29	E	189	MET	0	-0.010	0.011	19.823	0.024	0.024	0.000	0.000	0.000	0.000
30	E	190	ILE	0	-0.065	-0.023	15.388	0.011	0.011	0.000	0.000	0.000	0.000
31	E	191	GLY	0	0.030	0.013	18.736	-0.025	-0.025	0.000	0.000	0.000	0.000
32	E	192	LEU	0	-0.055	-0.036	19.444	0.027	0.027	0.000	0.000	0.000	0.000
33	E	193	ILE	0	-0.026	-0.013	18.503	-0.013	-0.013	0.000	0.000	0.000	0.000
34	E	194	PRO	0	0.055	0.016	22.124	-0.001	-0.001	0.000	0.000	0.000	0.000
35	E	195	ASP	-1	-0.852	-0.889	23.508	0.077	0.077	0.000	0.000	0.000	0.000
36	E	196	SER	0	-0.029	-0.013	24.827	0.000	0.000	0.000	0.000	0.000	0.000
37	E	197	ASP	-1	-0.922	-0.945	26.607	-0.015	-0.015	0.000	0.000	0.000	0.000
38	E	198	ASN	0	-0.039	-0.022	27.791	-0.005	-0.005	0.000	0.000	0.000	0.000
39	E	199	ASN	0	0.089	0.040	28.624	0.013	0.013	0.000	0.000	0.000	0.000
40	E	200	GLY	0	-0.025	-0.008	31.045	-0.001	-0.001	0.000	0.000	0.000	0.000
41	E	201	SER	0	-0.039	-0.053	26.156	0.006	0.006	0.000	0.000	0.000	0.000
42	E	202	PHE	0	-0.040	0.001	23.614	0.001	0.001	0.000	0.000	0.000	0.000
43	E	203	HIS	1	0.860	0.910	18.238	-0.101	-0.101	0.000	0.000	0.000	0.000
44	E	204	VAL	0	0.048	0.021	15.405	0.010	0.010	0.000	0.000	0.000	0.000
45	E	205	LYS	1	0.876	0.927	12.052	-0.037	-0.037	0.000	0.000	0.000	0.000
46	E	206	LEU	0	-0.037	-0.028	11.059	0.095	0.095	0.000	0.000	0.000	0.000
47	E	207	ARG	1	0.976	0.980	4.644	-2.678	-2.563	-0.001	-0.007	-0.106	0.000
48	E	208	LEU	0	-0.015	0.001	7.715	0.322	0.322	0.000	0.000	0.000	0.000
49	E	209	LEU	0	0.033	0.015	6.136	-0.074	-0.074	0.000	0.000	0.000	0.000
50	E	210	PRO	0	0.035	0.022	7.900	-0.174	-0.174	0.000	0.000	0.000	0.000
51	E	211	GLY	0	0.012	0.000	10.696	0.089	0.089	0.000	0.000	0.000	0.000
52	E	212	THR	0	-0.035	-0.019	14.144	-0.034	-0.034	0.000	0.000	0.000	0.000
53	E	213	HIS	0	-0.018	-0.012	11.980	0.029	0.029	0.000	0.000	0.000	0.000
54	E	214	ARG	1	0.886	0.936	17.112	-0.371	-0.371	0.000	0.000	0.000	0.000
55	E	215	PHE	0	-0.035	-0.044	19.072	0.049	0.049	0.000	0.000	0.000	0.000
56	E	216	ARG	1	0.874	0.947	21.354	-0.241	-0.241	0.000	0.000	0.000	0.000
57	E	217	PHE	0	0.047	0.015	22.402	0.032	0.032	0.000	0.000	0.000	0.000
58	E	218	ILE	0	-0.013	0.002	24.784	-0.008	-0.008	0.000	0.000	0.000	0.000
59	E	219	VAL	0	0.028	0.001	26.781	0.007	0.007	0.000	0.000	0.000	0.000
60	E	220	ASP	-1	-0.748	-0.864	29.206	0.112	0.112	0.000	0.000	0.000	0.000
61	E	221	ASN	0	-0.067	-0.046	30.290	0.002	0.002	0.000	0.000	0.000	0.000
62	E	222	GLU	-1	-0.774	-0.842	31.518	0.115	0.115	0.000	0.000	0.000	0.000
63	E	223	LEU	0	-0.069	-0.050	27.088	0.011	0.011	0.000	0.000	0.000	0.000
64	E	224	ARG	1	0.833	0.904	28.407	-0.128	-0.128	0.000	0.000	0.000	0.000
65	E	225	VAL	0	-0.027	-0.021	27.329	0.021	0.021	0.000	0.000	0.000	0.000
66	E	226	SER	0	-0.010	0.009	25.645	-0.013	-0.013	0.000	0.000	0.000	0.000
67	E	227	ASP	-1	-0.853	-0.911	27.603	0.109	0.109	0.000	0.000	0.000	0.000
68	E	228	PHE	0	0.008	-0.001	27.086	-0.011	-0.011	0.000	0.000	0.000	0.000
69	E	229	LEU	0	-0.033	-0.021	21.679	0.006	0.006	0.000	0.000	0.000	0.000
70	E	230	PRO	0	-0.001	0.008	22.741	-0.005	-0.005	0.000	0.000	0.000	0.000
71	E	231	THR	0	0.054	0.038	24.911	0.020	0.020	0.000	0.000	0.000	0.000
72	E	232	ALA	0	-0.049	-0.032	25.872	-0.010	-0.010	0.000	0.000	0.000	0.000
73	E	233	THR	0	0.040	0.034	27.972	-0.001	-0.001	0.000	0.000	0.000	0.000
74	E	234	ASP	-1	-0.856	-0.893	24.946	0.274	0.274	0.000	0.000	0.000	0.000
75	E	235	GLN	0	0.029	-0.003	25.355	-0.010	-0.010	0.000	0.000	0.000	0.000
76	E	236	MET	0	-0.015	-0.019	29.267	-0.009	-0.009	0.000	0.000	0.000	0.000
77	E	237	GLY	0	0.074	0.046	30.353	-0.010	-0.010	0.000	0.000	0.000	0.000
78	E	238	ASN	0	-0.098	-0.042	27.508	-0.019	-0.019	0.000	0.000	0.000	0.000
79	E	239	PHE	0	0.065	0.020	28.887	0.009	0.009	0.000	0.000	0.000	0.000
80	E	240	VAL	0	-0.027	-0.019	24.480	0.010	0.010	0.000	0.000	0.000	0.000
81	E	241	ASN	0	0.056	0.027	23.085	-0.012	-0.012	0.000	0.000	0.000	0.000
82	E	242	TYR	0	-0.062	-0.052	20.705	0.029	0.029	0.000	0.000	0.000	0.000
83	E	243	ILE	0	0.008	0.012	15.500	-0.030	-0.030	0.000	0.000	0.000	0.000
84	E	244	GLU	-1	-0.758	-0.845	17.354	0.175	0.175	0.000	0.000	0.000	0.000
85	E	245	VAL	0	-0.018	0.002	10.727	-0.074	-0.074	0.000	0.000	0.000	0.000
86	E	246	ARG	1	0.859	0.905	13.790	-0.008	-0.008	0.000	0.000	0.000	0.000
87	E	247	GLN	0	0.071	0.043	9.467	0.048	0.048	0.000	0.000	0.000	0.000
88	E	307	THR	0	-0.053	-0.042	48.482	0.001	0.001	0.000	0.000	0.000	0.000
89	E	308	ASP	-1	-0.905	-0.945	48.142	-0.006	-0.006	0.000	0.000	0.000	0.000
90	E	309	ILE	0	-0.009	-0.008	46.198	-0.001	-0.001	0.000	0.000	0.000	0.000
91	E	310	PRO	0	-0.002	-0.001	42.418	-0.002	-0.002	0.000	0.000	0.000	0.000
92	E	311	ALA	0	0.050	0.015	45.305	0.002	0.002	0.000	0.000	0.000	0.000
93	E	312	VAL	0	-0.034	-0.013	41.549	0.001	0.001	0.000	0.000	0.000	0.000
94	E	313	PHE	0	-0.045	-0.015	39.081	0.001	0.001	0.000	0.000	0.000	0.000
95	E	314	THR	0	-0.003	0.007	45.051	0.002	0.002	0.000	0.000	0.000	0.000
96	E	340	PRO	0	0.023	-0.016	31.405	-0.003	-0.003	0.000	0.000	0.000	0.000
97	E	341	PRO	0	-0.032	-0.004	27.147	0.002	0.002	0.000	0.000	0.000	0.000
98	E	342	GLN	0	0.036	0.016	23.121	0.017	0.017	0.000	0.000	0.000	0.000
99	E	343	LEU	0	0.028	0.021	24.236	-0.007	-0.007	0.000	0.000	0.000	0.000
100	E	344	PRO	0	-0.026	-0.014	19.514	0.018	0.018	0.000	0.000	0.000	0.000
101	E	345	PRO	0	0.006	-0.001	17.427	0.005	0.005	0.000	0.000	0.000	0.000
102	E	346	GLN	0	-0.028	-0.002	17.704	-0.003	-0.003	0.000	0.000	0.000	0.000
103	E	375	HIS	0	0.029	0.007	16.079	0.000	0.000	0.000	0.000	0.000	0.000
104	E	376	VAL	0	-0.037	-0.025	17.667	-0.023	-0.023	0.000	0.000	0.000	0.000
105	E	377	VAL	0	-0.031	-0.020	18.371	-0.025	-0.025	0.000	0.000	0.000	0.000
106	E	378	LEU	0	-0.035	-0.016	21.369	0.001	0.001	0.000	0.000	0.000	0.000
107	E	379	ASN	0	0.030	0.014	24.791	0.003	0.003	0.000	0.000	0.000	0.000
108	E	380	HIS	0	0.039	0.033	25.980	-0.005	-0.005	0.000	0.000	0.000	0.000
109	E	381	LEU	0	0.015	0.020	29.531	0.006	0.006	0.000	0.000	0.000	0.000
110	E	382	VAL	0	-0.002	0.003	28.044	0.004	0.004	0.000	0.000	0.000	0.000
111	E	383	THR	0	0.039	0.020	30.947	-0.003	-0.003	0.000	0.000	0.000	0.000
112	E	384	SER	0	0.001	0.000	32.737	0.009	0.009	0.000	0.000	0.000	0.000
113	E	385	SER	0	-0.033	-0.020	35.108	-0.005	-0.005	0.000	0.000	0.000	0.000
114	E	386	ILE	0	0.052	0.007	37.512	0.002	0.002	0.000	0.000	0.000	0.000
115	E	387	LYS	1	0.888	0.956	37.149	-0.097	-0.097	0.000	0.000	0.000	0.000
116	E	388	HIS	0	0.039	0.018	42.183	-0.002	-0.002	0.000	0.000	0.000	0.000
117	E	389	ASN	0	0.047	0.029	45.851	-0.001	-0.001	0.000	0.000	0.000	0.000
118	E	390	THR	0	-0.029	-0.011	43.575	-0.003	-0.003	0.000	0.000	0.000	0.000
119	E	391	LEU	0	0.008	0.002	39.640	0.004	0.004	0.000	0.000	0.000	0.000
120	E	392	CYS	0	-0.039	-0.019	37.282	0.002	0.002	0.000	0.000	0.000	0.000
121	E	393	VAL	0	-0.021	0.000	35.129	0.005	0.005	0.000	0.000	0.000	0.000
122	E	394	ALA	0	0.028	-0.002	31.786	0.000	0.000	0.000	0.000	0.000	0.000
123	E	395	SER	0	0.001	-0.018	30.532	-0.006	-0.006	0.000	0.000	0.000	0.000
124	E	396	ILE	0	-0.052	-0.010	24.636	0.001	0.001	0.000	0.000	0.000	0.000
125	E	397	VAL	0	0.073	0.032	28.111	-0.009	-0.009	0.000	0.000	0.000	0.000
126	E	398	ARG	1	0.878	0.953	22.381	-0.058	-0.058	0.000	0.000	0.000	0.000
127	E	399	TYR	0	0.043	0.022	28.164	-0.014	-0.014	0.000	0.000	0.000	0.000
128	E	400	LYS	1	0.936	0.961	29.497	-0.045	-0.045	0.000	0.000	0.000	0.000
129	E	401	GLN	0	0.027	0.006	24.540	-0.005	-0.005	0.000	0.000	0.000	0.000
130	E	402	LYS	1	0.870	0.936	24.786	-0.114	-0.114	0.000	0.000	0.000	0.000
131	E	403	TYR	0	-0.002	-0.036	21.730	-0.021	-0.021	0.000	0.000	0.000	0.000
132	E	404	VAL	0	0.010	0.010	26.769	0.010	0.010	0.000	0.000	0.000	0.000
133	E	405	THR	0	0.011	0.013	28.066	-0.001	-0.001	0.000	0.000	0.000	0.000
134	E	406	GLN	0	-0.009	-0.006	30.186	0.002	0.002	0.000	0.000	0.000	0.000
135	E	407	ILE	0	-0.002	-0.007	32.678	0.000	0.000	0.000	0.000	0.000	0.000
136	E	408	LEU	0	0.006	0.011	35.634	-0.003	-0.003	0.000	0.000	0.000	0.000
137	E	409	TYR	0	0.023	-0.004	37.890	0.003	0.003	0.000	0.000	0.000	0.000
138	E	410	THR	0	-0.003	0.002	41.759	-0.002	-0.002	0.000	0.000	0.000	0.000
139	E	411	PRO	0	0.012	0.013	44.595	0.002	0.002	0.000	0.000	0.000	0.000
140	E	412	ILE	0	0.020	0.020	45.240	-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)