FMO DATABASE

FMODB ID: J3119

Calculation Name: 2QVA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QVA

Chain ID: A

ChEMBL ID:

UniProt ID: Q7JVK6

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	182
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1898889.106293
FMO2-HF: Nuclear repulsion	1826259.397835
FMO2-HF: Total energy	-72629.708458
FMO2-MP2: Total energy	-72844.118853

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(A:5:VAL)

Summations of interaction energy for fragment #1(A:5:VAL)

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.
-0.77	1.314	-0.035	-0.951	-1.097	0

Interaction energy analysis for fragmet #1(A:5:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.018

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].
3	A	7	LEU	0	0.099	0.041	3.784	-0.754	1.330	-0.035	-0.951	-1.097
4	A	8	ASP	-1	-0.832	-0.894	6.405	-0.131	-0.131	0.000	0.000	0.000
5	A	9	ILE	0	-0.046	-0.026	5.061	0.199	0.199	0.000	0.000	0.000
6	A	10	PHE	0	-0.027	-0.016	4.801	0.013	0.013	0.000	0.000	0.000
7	A	11	SER	0	-0.007	-0.007	9.262	-0.071	-0.071	0.000	0.000	0.000
8	A	12	ASN	0	-0.069	-0.039	11.401	0.005	0.005	0.000	0.000	0.000
9	A	13	TYR	0	0.010	0.005	10.748	-0.029	-0.029	0.000	0.000	0.000
10	A	14	GLN	0	-0.026	-0.014	14.179	-0.034	-0.034	0.000	0.000	0.000
11	A	15	LYS	1	0.979	0.974	15.960	-0.062	-0.062	0.000	0.000	0.000
12	A	16	TYR	0	0.026	0.033	17.243	-0.005	-0.005	0.000	0.000	0.000
13	A	17	ILE	0	0.030	0.003	15.033	-0.010	-0.010	0.000	0.000	0.000
14	A	18	ASP	-1	-0.819	-0.897	18.886	-0.006	-0.006	0.000	0.000	0.000
15	A	19	ASN	0	-0.063	-0.034	21.286	-0.010	-0.010	0.000	0.000	0.000
16	A	20	GLU	-1	-0.803	-0.871	22.010	0.117	0.117	0.000	0.000	0.000
17	A	21	GLN	0	-0.027	-0.022	22.130	0.000	0.000	0.000	0.000	0.000
18	A	22	GLU	-1	-0.930	-0.947	24.687	0.032	0.032	0.000	0.000	0.000
19	A	23	VAL	0	0.023	0.011	27.041	-0.004	-0.004	0.000	0.000	0.000
20	A	24	ARG	1	0.865	0.931	24.137	-0.093	-0.093	0.000	0.000	0.000
21	A	25	GLU	-1	-0.826	-0.878	29.018	0.022	0.022	0.000	0.000	0.000
22	A	26	ASN	0	-0.032	-0.028	30.629	-0.007	-0.007	0.000	0.000	0.000
23	A	27	ILE	0	-0.024	0.001	31.703	-0.003	-0.003	0.000	0.000	0.000
24	A	28	ARG	1	0.856	0.899	27.991	-0.036	-0.036	0.000	0.000	0.000
25	A	29	ILE	0	-0.024	-0.015	34.336	-0.004	-0.004	0.000	0.000	0.000
26	A	30	VAL	0	0.027	0.007	36.991	-0.002	-0.002	0.000	0.000	0.000
27	A	31	VAL	0	0.010	0.008	36.392	-0.002	-0.002	0.000	0.000	0.000
28	A	32	ARG	1	0.926	0.966	37.718	-0.019	-0.019	0.000	0.000	0.000
29	A	33	GLU	-1	-0.863	-0.907	39.987	0.019	0.019	0.000	0.000	0.000
30	A	34	ILE	0	0.039	0.019	41.479	-0.002	-0.002	0.000	0.000	0.000
31	A	35	GLU	-1	-0.827	-0.874	41.475	0.021	0.021	0.000	0.000	0.000
32	A	36	HIS	0	0.031	0.012	43.676	-0.001	-0.001	0.000	0.000	0.000
33	A	37	LEU	0	-0.018	-0.025	46.073	-0.001	-0.001	0.000	0.000	0.000
34	A	38	SER	0	0.021	-0.002	46.424	0.000	0.000	0.000	0.000	0.000
35	A	39	LYS	1	0.919	0.974	46.881	-0.018	-0.018	0.000	0.000	0.000
36	A	40	GLU	-1	-0.879	-0.940	48.987	0.012	0.012	0.000	0.000	0.000
37	A	41	ALA	0	0.050	0.024	51.878	-0.001	-0.001	0.000	0.000	0.000
38	A	42	GLN	0	-0.009	-0.018	49.023	0.000	0.000	0.000	0.000	0.000
39	A	43	ILE	0	-0.037	-0.015	51.929	-0.001	-0.001	0.000	0.000	0.000
40	A	44	LYS	1	0.879	0.948	54.449	-0.013	-0.013	0.000	0.000	0.000
41	A	45	LEU	0	0.015	0.003	55.200	-0.001	-0.001	0.000	0.000	0.000
42	A	46	GLN	0	-0.011	0.005	54.624	0.000	0.000	0.000	0.000	0.000
43	A	47	ILE	0	0.026	0.008	58.260	0.000	0.000	0.000	0.000	0.000
44	A	48	ILE	0	-0.003	0.019	59.985	0.000	0.000	0.000	0.000	0.000
45	A	49	HIS	0	-0.078	-0.051	57.945	-0.001	-0.001	0.000	0.000	0.000
46	A	50	SER	0	-0.023	-0.021	62.863	0.000	0.000	0.000	0.000	0.000
47	A	51	ASP	-1	-0.820	-0.891	65.513	0.010	0.010	0.000	0.000	0.000
48	A	52	LEU	0	0.042	0.003	66.796	0.000	0.000	0.000	0.000	0.000
49	A	53	SER	0	-0.093	-0.055	68.588	0.000	0.000	0.000	0.000	0.000
50	A	54	GLN	0	-0.035	-0.033	65.196	0.001	0.001	0.000	0.000	0.000
51	A	55	ILE	0	0.028	0.028	64.169	0.000	0.000	0.000	0.000	0.000
52	A	56	SER	0	0.022	0.005	64.078	0.001	0.001	0.000	0.000	0.000
53	A	57	ALA	0	0.006	0.008	64.962	0.000	0.000	0.000	0.000	0.000
54	A	58	ALA	0	-0.018	-0.009	60.458	0.000	0.000	0.000	0.000	0.000
55	A	59	CYS	0	0.002	-0.001	59.901	0.001	0.001	0.000	0.000	0.000
56	A	60	GLY	0	0.028	0.026	60.335	0.001	0.001	0.000	0.000	0.000
57	A	61	LEU	0	-0.039	-0.024	57.985	0.000	0.000	0.000	0.000	0.000
58	A	62	ALA	0	-0.002	-0.017	55.937	0.000	0.000	0.000	0.000	0.000
59	A	63	ARG	1	0.840	0.898	55.446	-0.020	-0.020	0.000	0.000	0.000
60	A	64	LYS	1	0.938	0.978	55.313	-0.015	-0.015	0.000	0.000	0.000
61	A	65	GLN	0	-0.011	-0.015	52.464	0.001	0.001	0.000	0.000	0.000
62	A	66	VAL	0	0.032	0.018	51.364	0.001	0.001	0.000	0.000	0.000
63	A	67	GLU	-1	-0.877	-0.943	51.040	0.021	0.021	0.000	0.000	0.000
64	A	68	LEU	0	-0.051	-0.021	51.136	0.000	0.000	0.000	0.000	0.000
65	A	69	CYS	0	-0.136	-0.076	46.733	0.001	0.001	0.000	0.000	0.000
66	A	70	ALA	0	0.108	0.063	46.870	0.002	0.002	0.000	0.000	0.000
67	A	71	GLN	0	-0.040	-0.028	47.308	0.001	0.001	0.000	0.000	0.000
68	A	72	LYS	1	0.781	0.887	43.607	-0.021	-0.021	0.000	0.000	0.000
69	A	73	TYR	0	0.020	-0.016	41.478	0.001	0.001	0.000	0.000	0.000
70	A	74	GLN	0	-0.054	-0.019	42.487	0.004	0.004	0.000	0.000	0.000
71	A	75	LYS	1	0.866	0.929	40.022	-0.031	-0.031	0.000	0.000	0.000
72	A	76	LEU	0	-0.032	-0.030	36.555	0.002	0.002	0.000	0.000	0.000
73	A	77	ALA	0	0.004	0.009	37.486	0.004	0.004	0.000	0.000	0.000
74	A	78	GLU	-1	-0.895	-0.931	38.097	0.043	0.043	0.000	0.000	0.000
75	A	79	LEU	0	-0.055	-0.026	34.230	0.002	0.002	0.000	0.000	0.000
76	A	80	VAL	0	-0.015	-0.001	32.921	0.005	0.005	0.000	0.000	0.000
77	A	81	PRO	0	-0.007	0.012	29.118	0.000	0.000	0.000	0.000	0.000
78	A	82	ALA	0	-0.020	-0.032	30.869	0.005	0.005	0.000	0.000	0.000
79	A	83	GLY	0	0.041	0.035	32.039	-0.006	-0.006	0.000	0.000	0.000
80	A	84	GLN	0	-0.017	-0.032	26.913	0.015	0.015	0.000	0.000	0.000
81	A	85	TYR	0	0.051	0.014	31.001	0.000	0.000	0.000	0.000	0.000
82	A	86	TYR	0	-0.030	-0.064	32.135	0.001	0.001	0.000	0.000	0.000
83	A	87	ARG	1	0.757	0.899	22.100	-0.146	-0.146	0.000	0.000	0.000
84	A	88	TYR	0	-0.034	-0.051	26.050	-0.001	-0.001	0.000	0.000	0.000
85	A	89	SER	0	0.053	0.023	30.991	-0.004	-0.004	0.000	0.000	0.000
86	A	90	ASP	-1	-0.881	-0.931	31.002	0.073	0.073	0.000	0.000	0.000
87	A	91	HIS	0	-0.103	-0.063	29.834	-0.001	-0.001	0.000	0.000	0.000
88	A	92	TRP	0	0.021	0.006	34.066	-0.005	-0.005	0.000	0.000	0.000
89	A	93	THR	0	0.042	0.060	37.060	-0.002	-0.002	0.000	0.000	0.000
90	A	94	PHE	0	0.022	0.006	35.835	-0.003	-0.003	0.000	0.000	0.000
91	A	95	ILE	0	-0.026	-0.017	40.010	-0.003	-0.003	0.000	0.000	0.000
92	A	96	THR	0	0.070	0.019	41.208	-0.002	-0.002	0.000	0.000	0.000
93	A	97	GLN	0	-0.006	0.005	41.436	-0.001	-0.001	0.000	0.000	0.000
94	A	98	ARG	1	0.776	0.881	44.497	-0.027	-0.027	0.000	0.000	0.000
95	A	99	LEU	0	0.016	0.009	45.765	-0.002	-0.002	0.000	0.000	0.000
96	A	100	ILE	0	-0.005	0.023	45.688	-0.001	-0.001	0.000	0.000	0.000
97	A	101	PHE	0	-0.066	-0.020	49.301	-0.002	-0.002	0.000	0.000	0.000
98	A	102	ILE	0	-0.008	-0.010	49.888	-0.001	-0.001	0.000	0.000	0.000
99	A	103	ILE	0	0.018	0.000	50.915	-0.001	-0.001	0.000	0.000	0.000
100	A	104	ALA	0	0.006	-0.003	53.629	-0.001	-0.001	0.000	0.000	0.000
101	A	105	LEU	0	-0.009	-0.003	55.384	-0.001	-0.001	0.000	0.000	0.000
102	A	106	VAL	0	0.013	-0.006	57.040	-0.001	-0.001	0.000	0.000	0.000
103	A	107	ILE	0	-0.001	-0.007	57.994	-0.001	-0.001	0.000	0.000	0.000
104	A	108	TYR	0	-0.029	0.000	59.549	-0.001	-0.001	0.000	0.000	0.000
105	A	109	LEU	0	-0.058	-0.047	60.463	-0.001	-0.001	0.000	0.000	0.000
106	A	110	GLU	-1	-0.855	-0.897	62.123	0.019	0.019	0.000	0.000	0.000
107	A	111	ALA	0	-0.035	-0.020	63.986	-0.001	-0.001	0.000	0.000	0.000
108	A	112	GLY	0	-0.010	0.018	64.281	0.000	0.000	0.000	0.000	0.000
109	A	113	PHE	0	-0.031	-0.016	60.370	0.000	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.001	-0.008	55.367	0.000	0.000	0.000	0.000	0.000
111	A	115	VAL	0	0.009	0.031	54.183	0.000	0.000	0.000	0.000	0.000
112	A	116	THR	0	0.073	0.044	55.095	0.001	0.001	0.000	0.000	0.000
113	A	117	ARG	1	0.869	0.922	46.046	-0.048	-0.048	0.000	0.000	0.000
114	A	118	GLU	-1	-0.844	-0.940	51.053	0.040	0.040	0.000	0.000	0.000
115	A	119	THR	0	0.036	0.025	52.630	0.000	0.000	0.000	0.000	0.000
116	A	120	VAL	0	-0.016	-0.003	49.433	-0.001	-0.001	0.000	0.000	0.000
117	A	121	ALA	0	0.002	-0.012	48.513	0.000	0.000	0.000	0.000	0.000
118	A	122	GLU	-1	-0.962	-0.975	49.615	0.031	0.031	0.000	0.000	0.000
119	A	123	MET	0	-0.066	-0.047	52.401	-0.001	-0.001	0.000	0.000	0.000
120	A	124	LEU	0	-0.047	-0.019	46.951	-0.001	-0.001	0.000	0.000	0.000
121	A	125	GLY	0	-0.014	0.008	48.241	0.000	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.031	-0.010	43.621	0.002	0.002	0.000	0.000	0.000
123	A	127	LYS	1	0.805	0.884	44.312	-0.051	-0.051	0.000	0.000	0.000
124	A	128	ILE	0	0.014	0.007	45.821	0.001	0.001	0.000	0.000	0.000
125	A	129	SER	0	-0.069	-0.056	44.324	0.002	0.002	0.000	0.000	0.000
126	A	130	GLN	0	0.058	0.016	36.863	0.003	0.003	0.000	0.000	0.000
127	A	131	SER	0	-0.016	-0.007	40.347	0.002	0.002	0.000	0.000	0.000
128	A	132	GLU	-1	-0.769	-0.864	41.349	0.052	0.052	0.000	0.000	0.000
129	A	133	GLY	0	0.028	0.020	41.223	-0.003	-0.003	0.000	0.000	0.000
130	A	134	PHE	0	0.040	0.028	37.517	0.002	0.002	0.000	0.000	0.000
131	A	135	HIS	0	-0.045	-0.016	38.489	-0.004	-0.004	0.000	0.000	0.000
132	A	136	LEU	0	0.022	0.029	41.919	0.000	0.000	0.000	0.000	0.000
133	A	137	ASP	-1	-0.735	-0.846	39.420	0.066	0.066	0.000	0.000	0.000
134	A	138	VAL	0	-0.019	-0.012	42.714	-0.003	-0.003	0.000	0.000	0.000
135	A	139	GLU	-1	-0.856	-0.932	41.077	0.058	0.058	0.000	0.000	0.000
136	A	140	ASP	-1	-0.859	-0.929	40.984	0.050	0.050	0.000	0.000	0.000
137	A	141	TYR	0	-0.042	-0.069	43.721	-0.003	-0.003	0.000	0.000	0.000
138	A	142	LEU	0	0.024	0.004	46.483	-0.003	-0.003	0.000	0.000	0.000
139	A	143	LEU	0	0.004	0.000	42.221	-0.002	-0.002	0.000	0.000	0.000
140	A	144	GLY	0	-0.007	0.000	46.524	-0.002	-0.002	0.000	0.000	0.000
141	A	145	ILE	0	-0.010	-0.018	48.424	-0.003	-0.003	0.000	0.000	0.000
142	A	146	LEU	0	-0.020	-0.002	47.459	-0.002	-0.002	0.000	0.000	0.000
143	A	147	GLN	0	-0.032	-0.013	46.957	-0.001	-0.001	0.000	0.000	0.000
144	A	148	LEU	0	0.035	0.039	50.611	-0.002	-0.002	0.000	0.000	0.000
145	A	149	ALA	0	0.054	0.032	54.038	-0.002	-0.002	0.000	0.000	0.000
146	A	150	SER	0	-0.077	-0.030	52.350	-0.002	-0.002	0.000	0.000	0.000
147	A	151	GLU	-1	-0.803	-0.902	54.192	0.018	0.018	0.000	0.000	0.000
148	A	152	LEU	0	0.009	-0.003	55.750	-0.001	-0.001	0.000	0.000	0.000
149	A	153	SER	0	0.007	-0.010	57.390	-0.001	-0.001	0.000	0.000	0.000
150	A	154	ARG	1	0.848	0.924	52.138	-0.021	-0.021	0.000	0.000	0.000
151	A	155	PHE	0	0.042	0.008	59.570	-0.001	-0.001	0.000	0.000	0.000
152	A	156	ALA	0	0.008	0.017	61.908	-0.001	-0.001	0.000	0.000	0.000
153	A	157	THR	0	-0.009	0.009	62.493	-0.001	-0.001	0.000	0.000	0.000
154	A	158	ASN	0	-0.013	-0.028	61.280	-0.001	-0.001	0.000	0.000	0.000
155	A	159	SER	0	-0.002	0.001	65.273	-0.001	-0.001	0.000	0.000	0.000
156	A	160	VAL	0	-0.013	0.001	67.809	0.000	0.000	0.000	0.000	0.000
157	A	161	THR	0	-0.042	-0.016	66.532	-0.001	-0.001	0.000	0.000	0.000
158	A	162	MET	0	-0.101	-0.019	66.204	-0.001	-0.001	0.000	0.000	0.000
159	A	163	GLY	0	-0.021	-0.004	70.801	0.000	0.000	0.000	0.000	0.000
160	A	164	ASP	-1	-0.820	-0.902	70.787	0.013	0.013	0.000	0.000	0.000
161	A	165	TYR	0	0.025	-0.013	71.183	0.001	0.001	0.000	0.000	0.000
162	A	166	GLU	-1	-0.903	-0.952	71.946	0.014	0.014	0.000	0.000	0.000
163	A	167	ARG	1	0.900	0.953	66.907	-0.014	-0.014	0.000	0.000	0.000
164	A	168	SER	0	-0.063	-0.046	67.293	0.001	0.001	0.000	0.000	0.000
165	A	169	LEU	0	-0.003	-0.007	67.328	0.001	0.001	0.000	0.000	0.000
166	A	170	ASN	0	-0.041	-0.027	68.356	0.001	0.001	0.000	0.000	0.000
167	A	171	ILE	0	0.000	0.010	62.561	0.001	0.001	0.000	0.000	0.000
168	A	172	SER	0	-0.014	-0.008	63.826	0.001	0.001	0.000	0.000	0.000
169	A	173	HIS	0	-0.004	-0.002	64.090	0.001	0.001	0.000	0.000	0.000
170	A	174	PHE	0	0.039	0.028	59.051	0.001	0.001	0.000	0.000	0.000
171	A	175	ILE	0	-0.011	-0.009	58.593	0.001	0.001	0.000	0.000	0.000
172	A	176	GLY	0	-0.005	-0.001	59.726	0.001	0.001	0.000	0.000	0.000
173	A	177	ASP	-1	-0.901	-0.953	61.028	0.025	0.025	0.000	0.000	0.000
174	A	178	LEU	0	-0.026	-0.005	56.133	0.002	0.002	0.000	0.000	0.000
175	A	179	ASN	0	-0.030	-0.017	56.411	0.002	0.002	0.000	0.000	0.000
176	A	180	THR	0	-0.040	-0.040	56.799	0.001	0.001	0.000	0.000	0.000
177	A	181	GLY	0	0.025	0.015	56.714	0.001	0.001	0.000	0.000	0.000
178	A	182	PHE	0	-0.001	-0.007	50.145	0.002	0.002	0.000	0.000	0.000
179	A	183	ARG	1	0.935	0.971	52.651	-0.027	-0.027	0.000	0.000	0.000
180	A	184	LEU	0	-0.073	-0.023	54.217	0.001	0.001	0.000	0.000	0.000
181	A	185	LEU	0	-0.045	-0.010	48.910	0.001	0.001	0.000	0.000	0.000
182	A	186	ASN	0	-0.057	-0.018	47.446	0.003	0.003	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:VAL)