FMO DATABASE

FMODB ID: MNVLZ

Calculation Name: 2QR3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QR3

Chain ID: A

ChEMBL ID:

UniProt ID: Q64UD2

Base Structure: X-ray

Registration Date: 2023-09-21

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	126
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1077646.166277
FMO2-HF: Nuclear repulsion	1029760.981621
FMO2-HF: Total energy	-47885.184655
FMO2-MP2: Total energy	-48028.431608

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-4.695	-2.81	-0.012	-0.907	-0.966	0.002

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.023

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

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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	A	2	GLY	0	0.007	0.025	3.855	-0.706	1.098	-0.011	-0.905	-0.888	0.002
4	A	3	THR	0	-0.011	-0.019	5.659	0.300	0.300	0.000	0.000	0.000	0.000
5	A	4	ILE	0	0.001	0.029	9.338	0.053	0.053	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.006	-0.005	12.127	0.073	0.073	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.018	-0.014	15.454	0.037	0.037	0.000	0.000	0.000	0.000
8	A	7	VAL	0	0.004	0.001	18.548	0.015	0.015	0.000	0.000	0.000	0.000
9	A	8	ASP	-1	-0.727	-0.877	22.021	-0.237	-0.237	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.783	-0.860	24.993	-0.219	-0.219	0.000	0.000	0.000	0.000
11	A	10	ASN	0	-0.052	-0.024	27.619	0.008	0.008	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.941	0.949	26.390	0.209	0.209	0.000	0.000	0.000	0.000
13	A	12	GLY	0	0.021	0.017	25.792	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	13	VAL	0	-0.007	0.003	23.376	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	14	LEU	0	0.004	0.008	21.196	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	15	THR	0	-0.038	-0.020	21.050	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	16	ALA	0	-0.012	-0.010	21.676	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	17	VAL	0	0.041	0.012	17.528	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	18	GLN	0	0.019	0.011	16.270	-0.088	-0.088	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.087	-0.045	16.543	-0.039	-0.039	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.028	-0.015	17.585	0.005	0.005	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.022	0.011	13.091	0.002	0.002	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.921	0.955	12.001	0.302	0.302	0.000	0.000	0.000	0.000
24	A	23	ASN	0	-0.060	-0.037	11.606	-0.066	-0.066	0.000	0.000	0.000	0.000
25	A	24	HIS	0	-0.008	0.024	8.914	0.102	0.102	0.000	0.000	0.000	0.000
26	A	25	PHE	0	0.025	0.012	7.115	-0.236	-0.236	0.000	0.000	0.000	0.000
27	A	26	SER	0	-0.037	-0.022	4.486	0.229	0.310	-0.001	-0.002	-0.078	0.000
28	A	27	LYS	1	0.807	0.889	7.160	1.303	1.303	0.000	0.000	0.000	0.000
29	A	28	VAL	0	0.027	0.022	10.506	-0.053	-0.053	0.000	0.000	0.000	0.000
30	A	29	ILE	0	-0.011	-0.003	13.358	0.102	0.102	0.000	0.000	0.000	0.000
31	A	30	THR	0	-0.027	0.000	16.131	0.014	0.014	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.066	-0.026	19.480	0.022	0.022	0.000	0.000	0.000	0.000
33	A	32	SER	0	0.025	-0.037	22.559	0.005	0.005	0.000	0.000	0.000	0.000
34	A	33	SER	0	-0.005	0.009	25.344	0.023	0.023	0.000	0.000	0.000	0.000
35	A	34	PRO	0	0.113	0.047	25.481	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	35	VAL	0	0.009	0.010	25.951	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.005	0.001	23.075	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	37	LEU	0	0.031	0.015	20.400	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	38	SER	0	-0.052	-0.040	21.020	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	39	THR	0	-0.036	-0.018	20.632	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	40	VAL	0	0.039	0.013	17.142	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	41	LEU	0	-0.012	-0.006	16.409	-0.064	-0.064	0.000	0.000	0.000	0.000
43	A	42	ARG	1	0.904	0.971	16.696	0.306	0.306	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.969	-0.999	16.531	-0.441	-0.441	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.861	-0.922	13.185	-0.887	-0.887	0.000	0.000	0.000	0.000
46	A	45	ASN	0	-0.084	-0.025	9.910	-0.049	-0.049	0.000	0.000	0.000	0.000
47	A	46	PRO	0	-0.034	-0.010	9.861	-0.205	-0.205	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.780	-0.908	5.666	-3.727	-3.727	0.000	0.000	0.000	0.000
49	A	48	VAL	0	-0.022	-0.004	9.964	0.149	0.149	0.000	0.000	0.000	0.000
50	A	49	VAL	0	-0.018	-0.007	12.860	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.022	0.002	16.480	0.042	0.042	0.000	0.000	0.000	0.000
52	A	51	LEU	0	-0.018	-0.028	18.601	0.000	0.000	0.000	0.000	0.000	0.000
53	A	52	ASP	-1	-0.825	-0.912	22.101	-0.200	-0.200	0.000	0.000	0.000	0.000
54	A	53	MET	0	-0.005	0.003	25.462	0.000	0.000	0.000	0.000	0.000	0.000
55	A	54	ASN	0	-0.010	-0.022	27.758	0.009	0.009	0.000	0.000	0.000	0.000
56	A	55	PHE	0	-0.020	-0.003	26.506	0.000	0.000	0.000	0.000	0.000	0.000
57	A	56	THR	0	-0.064	-0.042	28.803	0.010	0.010	0.000	0.000	0.000	0.000
58	A	57	SER	0	0.060	0.055	31.692	0.014	0.014	0.000	0.000	0.000	0.000
59	A	58	GLY	0	0.010	-0.009	34.366	0.000	0.000	0.000	0.000	0.000	0.000
60	A	59	ILE	0	-0.046	-0.022	37.933	0.006	0.006	0.000	0.000	0.000	0.000
61	A	60	ASN	0	-0.067	-0.039	35.492	0.008	0.008	0.000	0.000	0.000	0.000
62	A	61	ASN	0	-0.049	-0.033	36.825	0.000	0.000	0.000	0.000	0.000	0.000
63	A	62	GLY	0	0.018	0.006	36.736	0.008	0.008	0.000	0.000	0.000	0.000
64	A	63	ASN	0	-0.077	-0.025	33.092	0.003	0.003	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.802	-0.895	31.324	-0.148	-0.148	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.030	0.016	27.365	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.030	-0.015	26.815	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	67	PHE	0	0.018	0.012	28.131	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	68	TRP	0	0.023	-0.009	25.513	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	69	LEU	0	0.000	0.011	22.234	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	70	HIS	0	0.000	0.002	23.815	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.805	-0.892	25.836	-0.182	-0.182	0.000	0.000	0.000	0.000
73	A	72	ILE	0	-0.030	-0.008	19.717	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	73	LYS	1	0.883	0.944	17.992	0.301	0.301	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.788	0.882	22.234	0.176	0.176	0.000	0.000	0.000	0.000
76	A	75	GLN	0	-0.057	-0.019	21.738	0.029	0.029	0.000	0.000	0.000	0.000
77	A	76	TYR	0	-0.026	-0.024	17.644	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	77	ARG	1	0.956	0.973	18.749	0.143	0.143	0.000	0.000	0.000	0.000
79	A	78	ASP	-1	-0.914	-0.956	14.831	-0.205	-0.205	0.000	0.000	0.000	0.000
80	A	79	LEU	0	-0.028	0.004	13.691	-0.043	-0.043	0.000	0.000	0.000	0.000
81	A	80	PRO	0	0.005	0.007	11.926	0.087	0.087	0.000	0.000	0.000	0.000
82	A	81	VAL	0	0.001	0.003	15.154	-0.056	-0.056	0.000	0.000	0.000	0.000
83	A	82	VAL	0	-0.003	0.005	16.056	0.048	0.048	0.000	0.000	0.000	0.000
84	A	83	LEU	0	0.017	0.013	18.834	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	84	PHE	0	0.008	-0.012	22.420	0.006	0.006	0.000	0.000	0.000	0.000
86	A	85	THR	0	0.034	-0.001	23.777	0.007	0.007	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.066	0.048	27.297	0.003	0.003	0.000	0.000	0.000	0.000
88	A	87	TYR	0	0.028	-0.009	29.564	0.005	0.005	0.000	0.000	0.000	0.000
89	A	88	ALA	0	-0.058	-0.030	32.298	0.006	0.006	0.000	0.000	0.000	0.000
90	A	89	ASP	-1	-0.814	-0.884	31.149	-0.132	-0.132	0.000	0.000	0.000	0.000
91	A	90	ILE	0	-0.037	-0.030	29.180	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	91	ASP	-1	-0.895	-0.947	30.545	-0.100	-0.100	0.000	0.000	0.000	0.000
93	A	92	LEU	0	0.011	0.001	31.207	0.000	0.000	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.033	0.016	26.355	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	94	VAL	0	-0.029	-0.013	26.857	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	95	ARG	1	0.828	0.897	28.487	0.116	0.116	0.000	0.000	0.000	0.000
97	A	96	GLY	0	0.096	0.025	26.288	0.001	0.001	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.027	0.005	22.536	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	98	LYS	1	0.863	0.934	25.056	0.085	0.085	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.913	-0.940	27.207	-0.121	-0.121	0.000	0.000	0.000	0.000
101	A	100	GLY	0	0.003	0.009	23.311	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	101	ALA	0	-0.059	-0.027	21.083	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	102	SER	0	-0.042	-0.032	16.461	0.005	0.005	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.820	-0.918	17.866	-0.174	-0.174	0.000	0.000	0.000	0.000
105	A	104	PHE	0	-0.077	-0.044	19.864	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	105	VAL	0	-0.001	0.013	19.359	0.014	0.014	0.000	0.000	0.000	0.000
107	A	106	VAL	0	-0.023	-0.016	22.528	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	107	LYS	1	0.803	0.898	25.432	0.224	0.224	0.000	0.000	0.000	0.000
109	A	108	PRO	0	-0.011	-0.026	27.352	0.009	0.009	0.000	0.000	0.000	0.000
110	A	109	TRP	0	0.017	0.011	21.827	0.006	0.006	0.000	0.000	0.000	0.000
111	A	110	ASP	-1	-0.871	-0.924	22.174	-0.104	-0.104	0.000	0.000	0.000	0.000
112	A	111	ASN	0	-0.012	-0.033	20.095	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	112	GLN	0	0.045	0.030	15.569	-0.060	-0.060	0.000	0.000	0.000	0.000
114	A	113	LYS	1	1.016	1.000	17.366	0.091	0.091	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.047	-0.013	17.444	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	115	LEU	0	0.013	0.007	11.383	-0.048	-0.048	0.000	0.000	0.000	0.000
117	A	116	GLU	-1	-0.912	-0.963	13.344	-0.125	-0.125	0.000	0.000	0.000	0.000
118	A	117	THR	0	-0.046	-0.018	14.044	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.034	-0.014	13.065	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	119	LEU	0	0.011	0.002	8.098	-0.141	-0.141	0.000	0.000	0.000	0.000
121	A	120	ASN	0	0.014	0.002	9.508	-0.070	-0.070	0.000	0.000	0.000	0.000
122	A	121	ALA	0	-0.033	-0.011	11.551	0.012	0.012	0.000	0.000	0.000	0.000
123	A	122	ALA	0	-0.016	-0.012	8.058	0.060	0.060	0.000	0.000	0.000	0.000
124	A	123	SER	0	-0.044	-0.005	7.197	-0.391	-0.391	0.000	0.000	0.000	0.000
125	A	124	GLN	0	-0.083	-0.043	8.127	0.366	0.366	0.000	0.000	0.000	0.000
126	A	125	ALA	0	-0.013	-0.001	9.808	-0.037	-0.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)