FMO DATABASE

FMODB ID: M3Y2Z

Calculation Name: 2QYW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QYW

Chain ID: A

ChEMBL ID:

UniProt ID: O88384

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	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	96
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-690611.006924
FMO2-HF: Nuclear repulsion	650953.223824
FMO2-HF: Total energy	-39657.7831
FMO2-MP2: Total energy	-39772.449907

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.
-1.802	1.15	0.02	-1.153	-1.817	0.001

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 : 0.056 / q_NPA : 0.009

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	ALA	0	0.048	0.029	3.709	-2.594	-0.792	-0.010	-0.783	-1.008	0.001
4	A	4	SER	0	-0.062	-0.028	3.102	-0.073	0.879	0.031	-0.338	-0.645	0.000
5	A	5	ALA	0	0.014	0.011	4.751	0.341	0.539	-0.001	-0.032	-0.164	0.000
6	A	6	ALA	0	0.075	0.029	6.305	0.412	0.412	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.020	-0.021	8.181	0.149	0.149	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.017	-0.010	8.850	0.157	0.157	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.953	-0.973	9.739	-0.517	-0.517	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.024	0.000	12.377	0.116	0.116	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.015	-0.006	13.719	0.068	0.068	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.953	-0.983	14.824	-0.522	-0.522	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.948	0.977	16.182	0.346	0.346	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.035	0.024	17.913	0.035	0.035	0.000	0.000	0.000	0.000
15	A	15	HIS	0	0.016	0.048	19.448	0.069	0.069	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.903	-0.965	20.246	-0.292	-0.292	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.003	0.004	22.633	0.029	0.029	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.027	-0.016	24.248	0.021	0.021	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.878	0.929	24.790	0.252	0.252	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.081	0.054	26.899	0.012	0.012	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.051	0.024	28.163	0.013	0.013	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.081	-0.042	29.626	0.012	0.012	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.923	-0.960	29.314	-0.173	-0.173	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.940	-0.963	33.062	-0.113	-0.113	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.076	-0.050	33.520	0.010	0.010	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.009	-0.031	33.348	0.007	0.007	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.017	0.019	37.332	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.055	-0.026	39.624	0.007	0.007	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.062	0.025	41.199	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.894	-0.946	43.156	-0.086	-0.086	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.878	0.961	38.186	0.101	0.101	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.015	-0.001	45.648	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.062	-0.022	47.751	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.029	-0.001	49.169	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.056	-0.034	48.694	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.037	-0.014	51.574	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.048	0.012	54.583	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.025	-0.018	55.416	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.924	-0.990	53.009	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.941	-0.963	50.265	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	41	LYS	1	1.004	1.002	49.069	0.055	0.055	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.913	0.956	48.241	0.046	0.046	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.946	0.989	44.615	0.057	0.057	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.036	0.020	43.363	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.011	-0.010	43.258	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.935	0.962	42.931	0.055	0.055	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.839	-0.914	40.499	-0.075	-0.075	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.056	-0.031	38.785	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.847	-0.931	37.968	-0.091	-0.091	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.965	-0.978	37.323	-0.079	-0.079	0.000	0.000	0.000	0.000
51	A	51	LYS	1	1.047	1.025	34.228	0.098	0.098	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.006	0.020	33.106	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.065	-0.025	33.195	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.853	-0.921	30.367	-0.120	-0.120	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.033	-0.005	28.935	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.073	-0.062	28.259	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.923	-0.956	27.951	-0.132	-0.132	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.031	0.009	23.726	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.029	-0.026	23.474	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.001	0.005	23.866	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.908	-0.951	21.193	-0.218	-0.218	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.061	-0.016	19.359	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.983	-1.011	19.197	-0.282	-0.282	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.905	-0.950	19.784	-0.259	-0.259	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.878	-0.942	14.481	-0.493	-0.493	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.089	-0.064	15.368	-0.072	-0.072	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.809	0.906	17.057	0.234	0.234	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.025	-0.007	14.164	0.028	0.028	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.015	0.042	12.197	-0.095	-0.095	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.003	-0.009	9.939	0.088	0.088	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.076	0.007	12.620	0.039	0.039	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.060	-0.033	12.440	0.037	0.037	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.041	0.037	12.918	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.999	1.003	14.987	0.444	0.444	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.030	-0.016	17.380	0.057	0.057	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.002	-0.001	18.254	0.047	0.047	0.000	0.000	0.000	0.000
77	A	77	MET	0	0.020	0.018	17.342	0.057	0.057	0.000	0.000	0.000	0.000
78	A	78	MET	0	0.038	0.023	20.310	0.045	0.045	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.071	-0.026	22.724	0.043	0.043	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.963	0.989	22.801	0.335	0.335	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.065	0.027	21.553	0.026	0.026	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.928	0.968	25.286	0.228	0.228	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.072	-0.058	28.205	0.027	0.027	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.049	-0.002	24.025	0.018	0.018	0.000	0.000	0.000	0.000
85	A	85	ARG	1	1.004	1.003	28.052	0.216	0.216	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.841	0.928	31.183	0.185	0.185	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.839	-0.921	31.385	-0.176	-0.176	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.023	0.016	30.585	0.012	0.012	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.021	-0.021	34.593	0.011	0.011	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.895	0.944	37.146	0.137	0.137	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.070	0.035	35.697	0.007	0.007	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.064	-0.042	38.691	0.010	0.010	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.833	0.917	40.397	0.108	0.108	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.943	-0.972	41.648	-0.103	-0.103	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.003	0.022	41.920	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.811	0.915	44.275	0.081	0.081	0.000	0.000	0.000	0.000

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