FMO DATABASE

FMODB ID: 22Q5R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-696276.988969
FMO2-HF: Nuclear repulsion	656617.62711
FMO2-HF: Total energy	-39659.361858
FMO2-MP2: Total energy	-39774.025609

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.
-0.059	2.706	-0.002	-1.188	-1.574	-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 : 0.061 / 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

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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	ALA	0	0.053	0.032	3.707	-2.151	-0.178	-0.012	-0.911	-1.050	-0.001
4	A	4	SER	0	-0.032	-0.012	3.351	0.460	1.252	0.010	-0.277	-0.524	0.000
5	A	5	ALA	0	0.016	0.010	5.066	0.670	0.670	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.049	0.021	6.743	0.337	0.337	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.008	-0.011	8.569	0.215	0.215	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.034	-0.018	9.538	0.151	0.151	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.872	-0.928	10.854	-0.164	-0.164	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.030	-0.007	12.827	0.118	0.118	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.039	-0.003	14.329	0.060	0.060	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.922	-0.957	15.036	-0.383	-0.383	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.790	0.873	14.843	0.395	0.395	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.027	0.020	18.406	0.033	0.033	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.024	-0.005	19.827	0.039	0.039	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.842	-0.929	20.823	-0.248	-0.248	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.005	0.007	22.540	0.027	0.027	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.012	-0.002	24.481	0.018	0.018	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.760	0.858	24.563	0.216	0.216	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.043	0.028	27.259	0.013	0.013	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.017	0.011	28.735	0.013	0.013	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.049	-0.026	29.406	0.010	0.010	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.818	-0.888	30.438	-0.147	-0.147	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.806	-0.872	33.279	-0.084	-0.084	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.039	-0.021	33.699	0.008	0.008	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.023	-0.034	33.150	0.007	0.007	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.017	0.022	37.361	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.041	-0.015	39.626	0.007	0.007	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.028	0.004	41.313	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.918	-0.958	43.170	-0.075	-0.075	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.848	0.918	38.176	0.091	0.091	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.001	0.016	45.118	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.048	-0.016	47.950	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.004	0.012	49.328	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.028	-0.027	48.921	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.037	-0.017	51.523	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.053	0.031	54.245	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.055	-0.061	54.852	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.812	-0.893	53.141	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.904	-0.942	50.629	-0.048	-0.048	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.918	0.961	49.135	0.054	0.054	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.828	0.897	48.551	0.044	0.044	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.807	0.883	43.915	0.058	0.058	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.015	0.009	43.390	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.010	-0.004	43.681	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.912	0.962	43.158	0.059	0.059	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.792	-0.872	40.709	-0.071	-0.071	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.008	-0.006	39.045	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.779	-0.865	38.384	-0.090	-0.090	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.902	-0.954	37.844	-0.079	-0.079	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.934	0.959	34.727	0.085	0.085	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.007	0.010	33.662	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.094	-0.044	33.660	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.838	-0.922	30.899	-0.120	-0.120	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.019	0.000	29.314	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.062	-0.061	28.635	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.876	-0.919	28.506	-0.143	-0.143	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.025	0.002	24.042	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.055	-0.032	23.924	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.029	-0.005	24.323	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.896	-0.947	21.204	-0.253	-0.253	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.040	-0.002	19.819	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.883	-0.954	19.720	-0.295	-0.295	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.837	-0.885	19.961	-0.324	-0.324	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.823	-0.912	14.994	-0.554	-0.554	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.058	-0.040	15.735	-0.081	-0.081	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.763	0.871	17.630	0.280	0.280	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.054	-0.037	14.481	0.016	0.016	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.002	0.027	12.494	-0.105	-0.105	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.019	0.007	10.424	0.095	0.095	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.053	0.002	13.341	0.034	0.034	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.034	-0.019	12.466	0.049	0.049	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.015	0.023	13.523	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.923	0.956	15.627	0.533	0.533	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.002	0.000	17.846	0.043	0.043	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.015	-0.006	18.369	0.047	0.047	0.000	0.000	0.000	0.000
77	A	77	MET	0	0.025	0.023	16.875	0.064	0.064	0.000	0.000	0.000	0.000
78	A	78	MET	0	0.030	0.020	20.718	0.046	0.046	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.062	-0.021	23.049	0.043	0.043	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.916	0.963	23.409	0.295	0.295	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.077	0.030	21.991	0.026	0.026	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.831	0.918	25.844	0.236	0.236	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.026	-0.014	28.620	0.021	0.021	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.050	0.007	24.221	0.018	0.018	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.956	0.966	27.712	0.236	0.236	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.889	0.944	31.395	0.174	0.174	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.876	-0.938	31.551	-0.166	-0.166	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.010	0.011	31.214	0.011	0.011	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.007	-0.009	35.021	0.010	0.010	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.790	0.865	37.436	0.120	0.120	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.038	0.020	35.803	0.007	0.007	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.014	-0.015	39.319	0.010	0.010	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.869	0.930	41.039	0.110	0.110	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.862	-0.902	41.791	-0.100	-0.100	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.006	0.017	42.066	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.738	0.846	43.724	0.084	0.084	0.000	0.000	0.000	0.000

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