FMO DATABASE

FMODB ID: G5L31

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

Total energy (hartree)

FMO2-HF: Electronic energy	-699091.84126
FMO2-HF: Nuclear repulsion	660747.968183
FMO2-HF: Total energy	-38343.873077
FMO2-MP2: Total energy	-38457.055835

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.
-20.073	-12.57	12.913	-6.502	-13.913	-0.046

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 : -0.027 / q_NPA : -0.012

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	A	3	ILE	0	0.012	0.002	3.858	-1.696	0.683	-0.019	-1.271	-1.089	0.005
4	A	4	VAL	0	-0.001	-0.014	6.952	0.275	0.275	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.002	0.014	9.408	0.181	0.181	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.046	-0.027	12.996	-0.021	-0.021	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.047	-0.001	15.611	0.054	0.054	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.796	-0.849	19.209	-0.404	-0.404	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.013	-0.037	21.565	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.827	-0.907	22.923	-0.323	-0.323	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.032	-0.060	18.958	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.038	-0.021	17.426	-0.048	-0.048	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.005	0.007	18.600	-0.048	-0.048	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.027	0.013	20.084	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.022	-0.013	14.713	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.819	0.903	15.379	0.579	0.579	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.065	-0.031	16.241	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.042	-0.016	16.578	0.028	0.028	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.013	0.003	13.156	0.021	0.021	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.075	-0.018	10.528	-0.188	-0.188	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.008	0.006	5.739	-0.572	-0.572	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.801	-0.860	8.449	-1.857	-1.857	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.011	-0.002	11.043	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.051	-0.044	11.631	0.136	0.136	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.768	-0.862	16.544	-0.502	-0.502	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.047	-0.029	16.934	0.014	0.014	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.759	-0.856	22.368	-0.302	-0.302	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.774	-0.879	25.279	-0.256	-0.256	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.063	-0.033	27.461	0.016	0.016	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.029	-0.017	27.276	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.909	-0.952	26.688	-0.261	-0.261	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.049	-0.021	24.379	-0.040	-0.040	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.016	0.003	22.663	-0.039	-0.039	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.823	-0.889	21.798	-0.346	-0.346	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.929	0.978	21.218	0.374	0.374	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.026	0.019	18.185	-0.055	-0.055	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.810	0.893	16.976	0.240	0.240	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.061	-0.049	17.068	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.816	0.910	13.419	0.936	0.936	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.004	-0.014	11.623	-0.133	-0.133	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.922	0.954	11.864	0.339	0.339	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.798	-0.870	11.939	-1.080	-1.080	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.039	-0.036	8.670	-0.161	-0.161	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.079	-0.044	7.247	-0.409	-0.409	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.962	-0.970	7.784	-0.686	-0.686	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.736	0.845	6.201	2.437	2.437	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.886	-0.943	3.650	-2.400	-2.066	0.007	-0.077	-0.265	0.000
48	A	48	ASP	-1	-0.852	-0.908	2.468	-7.041	-5.857	3.183	-1.557	-2.809	-0.019
49	A	49	VAL	0	-0.001	0.011	2.765	-4.347	-1.093	1.358	-1.985	-2.627	-0.022
50	A	50	GLY	0	0.024	0.016	2.478	-2.341	-1.097	3.933	-1.781	-3.396	-0.016
51	A	51	ILE	0	-0.065	-0.037	3.182	1.944	1.215	0.146	1.082	-0.498	0.000
52	A	52	ILE	0	0.038	0.027	6.595	-0.427	-0.427	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.030	-0.015	9.543	0.267	0.267	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.034	0.009	12.719	-0.050	-0.050	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.023	0.023	15.763	0.061	0.061	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.816	-0.908	19.424	-0.213	-0.213	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.858	0.919	21.422	0.247	0.247	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.008	0.011	18.382	0.016	0.016	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.029	0.009	18.183	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.020	-0.019	19.616	0.038	0.038	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.784	0.885	23.141	0.248	0.248	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.021	-0.011	17.659	0.012	0.012	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.020	0.021	21.502	0.018	0.018	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.037	-0.030	20.857	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.022	-0.001	15.008	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.014	0.001	13.032	0.032	0.032	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.912	-0.949	14.648	-0.137	-0.137	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.011	-0.002	9.614	0.057	0.057	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.912	0.952	9.863	-0.771	-0.771	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.047	-0.027	2.399	-1.025	-1.393	4.307	-0.890	-3.050	0.006
71	A	71	PRO	0	0.094	0.044	3.939	-0.105	0.044	-0.001	-0.022	-0.126	0.000
72	A	72	ILE	0	-0.039	-0.015	5.366	0.119	0.175	-0.001	-0.001	-0.053	0.000
73	A	73	ILE	0	0.026	0.012	8.166	-0.346	-0.346	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.047	-0.017	10.912	0.135	0.135	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.035	0.005	13.822	-0.085	-0.085	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.052	-0.024	15.966	0.040	0.040	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.017	0.002	18.861	0.013	0.013	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.810	-0.933	22.441	-0.265	-0.265	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.889	0.959	24.850	0.163	0.163	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.036	-0.024	21.466	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.006	-0.011	22.613	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.028	0.031	23.292	0.009	0.009	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.096	-0.030	23.138	0.022	0.022	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.038	-0.034	26.479	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.056	0.040	28.457	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.943	-0.980	29.006	-0.196	-0.196	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.876	-0.926	31.486	-0.214	-0.214	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.033	-0.017	30.565	0.011	0.011	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.020	-0.011	25.388	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.902	0.937	29.279	0.183	0.183	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.861	-0.904	31.706	-0.165	-0.165	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.016	0.001	27.678	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.024	0.014	26.216	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.924	0.958	28.671	0.183	0.183	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.819	0.893	31.714	0.176	0.176	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.032	0.003	26.734	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.051	-0.022	25.557	0.011	0.011	0.000	0.000	0.000	0.000

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