FMO DATABASE

FMODB ID: 898YY

Calculation Name: 2QAI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QAI

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U4A7

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	OptAll
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	97
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-700792.957167
FMO2-HF: Nuclear repulsion	662448.810553
FMO2-HF: Total energy	-38344.146614
FMO2-MP2: Total energy	-38457.28229

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:1:MET)

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

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.
-20.873	-14.577	12.274	-5.564	-13.007	-0.033

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.003

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	3	ILE	0	0.022	0.011	3.874	-0.649	1.320	-0.013	-0.986	-0.970	0.004
4	A	4	VAL	0	-0.010	-0.007	6.655	0.071	0.071	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.008	0.003	9.231	0.241	0.241	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.039	-0.015	12.944	-0.054	-0.054	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.055	0.005	15.637	0.061	0.061	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.760	-0.845	19.310	-0.345	-0.345	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.014	-0.035	21.483	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.828	-0.899	22.575	-0.289	-0.289	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.004	-0.045	19.167	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.051	-0.016	17.301	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.008	-0.005	18.361	-0.058	-0.058	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.021	0.012	20.079	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.008	-0.022	14.431	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.775	0.862	15.328	0.541	0.541	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.051	-0.023	16.279	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.040	-0.008	16.219	0.026	0.026	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.012	0.005	13.353	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.072	-0.034	10.458	-0.193	-0.193	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.010	0.003	5.815	-0.727	-0.727	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.775	-0.834	8.678	-1.932	-1.932	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.002	-0.003	10.887	0.035	0.035	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.056	-0.043	11.561	0.159	0.159	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.766	-0.848	16.518	-0.451	-0.451	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.037	-0.031	16.495	0.010	0.010	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.729	-0.831	22.301	-0.270	-0.270	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.757	-0.858	25.149	-0.203	-0.203	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.063	-0.040	27.318	0.016	0.016	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.020	-0.012	27.287	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.898	-0.946	26.821	-0.241	-0.241	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.074	-0.044	24.237	-0.041	-0.041	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.013	-0.001	22.745	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.818	-0.883	22.100	-0.304	-0.304	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.878	0.947	21.151	0.336	0.336	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.012	0.009	18.374	-0.057	-0.057	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.801	0.882	17.278	0.199	0.199	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.061	-0.042	17.265	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.823	0.901	12.939	0.970	0.970	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.000	-0.013	12.340	-0.135	-0.135	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.922	0.971	12.179	0.325	0.325	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.759	-0.865	11.401	-1.223	-1.223	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.046	-0.039	8.611	-0.211	-0.211	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.049	-0.029	7.237	-0.314	-0.314	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.990	-0.979	7.851	-0.602	-0.602	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.754	0.826	6.298	2.449	2.449	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.900	-0.948	3.689	-3.090	-2.786	0.007	-0.058	-0.253	0.000
48	A	48	ASP	-1	-0.847	-0.899	2.434	-7.614	-6.498	2.605	-1.426	-2.295	-0.016
49	A	49	VAL	0	-0.007	0.011	2.800	-5.103	-1.616	0.974	-2.043	-2.418	-0.021
50	A	50	GLY	0	0.017	0.001	2.343	-1.474	-0.419	5.001	-2.395	-3.661	-0.012
51	A	51	ILE	0	-0.073	-0.042	3.068	2.268	0.465	0.172	2.130	-0.500	0.000
52	A	52	ILE	0	0.013	0.010	6.491	-0.654	-0.654	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.005	0.003	9.476	0.250	0.250	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.022	0.001	12.594	-0.083	-0.083	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.011	0.008	15.795	0.061	0.061	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.847	-0.923	19.511	-0.114	-0.114	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.825	0.899	21.696	0.193	0.193	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.001	0.010	18.395	0.012	0.012	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.026	0.009	18.810	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.024	-0.023	20.242	0.023	0.023	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.802	0.893	23.730	0.192	0.192	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.001	0.000	17.878	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.008	0.019	21.674	0.008	0.008	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.032	-0.032	21.184	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.020	0.000	16.052	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.013	0.010	13.109	0.032	0.032	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.884	-0.940	14.315	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.058	-0.027	9.751	0.073	0.073	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.932	0.955	9.770	-0.925	-0.925	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.054	-0.021	2.213	-0.974	-0.962	3.529	-0.772	-2.769	0.012
71	A	71	PRO	0	0.077	0.044	4.114	-0.227	-0.071	-0.001	-0.014	-0.141	0.000
72	A	72	ILE	0	-0.032	-0.022	5.680	-0.265	-0.265	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.049	0.031	8.900	-0.322	-0.322	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.062	-0.030	10.732	0.112	0.112	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.026	0.003	13.937	-0.113	-0.113	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.010	-0.003	15.702	0.041	0.041	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.014	0.006	18.528	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.763	-0.910	22.187	-0.195	-0.195	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.883	0.945	25.011	0.077	0.077	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.041	-0.028	21.383	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.013	-0.003	22.771	-0.025	-0.025	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.018	0.021	23.559	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.084	-0.023	23.024	0.017	0.017	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.038	-0.030	26.406	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.045	0.030	28.603	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.948	-0.990	29.202	-0.167	-0.167	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.850	-0.919	31.656	-0.196	-0.196	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.030	-0.008	31.044	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.019	0.001	25.378	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.865	0.936	29.623	0.171	0.171	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.850	-0.895	31.494	-0.152	-0.152	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.015	0.004	28.034	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.021	0.007	26.189	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.919	0.954	28.635	0.175	0.175	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.807	0.884	31.822	0.163	0.163	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.010	0.020	26.825	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.073	-0.040	25.803	0.010	0.010	0.000	0.000	0.000	0.000

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